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Records |
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Author |
Gao, C.; Hofer, C.; Pennycook, T.J. |
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Title |
On central focusing for contrast optimization in direct electron ptychography of thick samples |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
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Volume |
256 |
Issue |
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Pages |
113879-7 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Ptychography provides high dose efficiency images that can reveal light elements next to heavy atoms. However, despite ptychography having an otherwise single signed contrast transfer function, contrast reversals can occur when the projected potential becomes strong for both direct and iterative inversion ptychography methods. It has recently been shown that these reversals can often be counteracted in direct ptychography methods by adapting the focus. Here we provide an explanation of why the best contrast is often found with the probe focused to the middle of the sample. The phase contribution due to defocus at each sample slice above and below the central plane in this configuration effectively cancels out, which can prevent contrast reversals when dynamical scattering effects are not overly strong. In addition we show that the convergence angle can be an important consideration for removal of contrast reversals in relatively thin samples. |
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Wos |
001112166400001 |
Publication Date |
2023-11-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-3991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.2 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved  |
Most recent IF: 2.2; 2024 IF: 2.843 |
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Call Number |
UA @ admin @ c:irua:202029 |
Serial |
9066 |
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| Permanent link to this record |
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Author |
Van Daele, S.; Hintjens, L.; Hoekx, S.; Bohlen, B.; Neukermans, S.; Daems, N.; Hereijgers, J.; Breugelmans, T. |
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Title |
How flue gas impurities affect the electrochemical reduction of CO₂ to CO and formate |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
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Volume |
341 |
Issue |
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Pages |
123345-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Applied Electrochemistry & Catalysis (ELCAT); Electron microscopy for materials research (EMAT) |
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Abstract |
The electrochemical CO2 reduction offers a promising solution to convert waste CO2 into valuable products like CO and formate. However, CO2 capture and purification remains an energy intensive process and therefore the direct usage of industrially available waste CO2 streams containing SO2, NO and O2 impurities becomes more interesting. This work demonstrates an efficient (Faradaic efficiency > 90 %) and stable performance over 20 h with 200 ppm SO2 or NO in the feed gas stream. However, the addition of 1 % O2 to the CO2 feed causes a significant drop in Faradaic efficiency to C-products due to the competitive oxygen reduction reaction. A potential mitigation strategy is to operate at higher total current density to firstly reduce most O2 and achieve sufficient product output from CO2 reduction. These results aid in understanding the impact of flue gas impurities during CO2 electrolysis which is crucial for potentially bypassing the CO2 purification step. |
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Wos |
001102999000001 |
Publication Date |
2023-10-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0926-3373 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
22.1 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 22.1; 2024 IF: 9.446 |
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Call Number |
UA @ admin @ c:irua:199490 |
Serial |
9044 |
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Author |
Arisnabarreta, N.; Hao, Y.; Jin, E.; Salame, A.; Muellen, K.; Robert, M.; Lazzaroni, R.; Van Aert, S.; Mali, K.S.; De Feyter, S. |
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Title |
Single-layered imine-linked porphyrin-based two-dimensional covalent organic frameworks targeting CO₂ reduction |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Advanced energy materials |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The reduction of carbon dioxide (CO2) using porphyrin-containing 2D covalent organic frameworks (2D-COFs) catalysts is widely explored nowadays. While these framework materials are normally fabricated as powders followed by their uncontrolled surface heterogenization or directly grown as thin films (thickness >200 nm), very little is known about the performance of substrate-supported single-layered (approximate to 0.5 nm thickness) 2D-COFs films (s2D-COFs) due to its highly challenging synthesis and characterization protocols. In this work, a fast and straightforward fabrication method of porphyrin-containing s2D-COFs is demonstrated, which allows their extensive high-resolution visualization via scanning tunneling microscopy (STM) in liquid conditions with the support of STM simulations. The as-prepared single-layered film is then employed as a cathode for the electrochemical reduction of CO2. Fe porphyrin-containing s2D-COF@graphite used as a single-layered heterogeneous catalyst provided moderate-to-high carbon monoxide selectivity (82%) and partial CO current density (5.1 mA cm(-2)). This work establishes the value of using single-layered films as heterogene ous catalysts and demonstrates the possibility of achieving high performance in CO2 reduction even with extremely low catalyst loadings. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
001177577200001 |
Publication Date |
2024-02-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1614-6832; 1614-6840 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
27.8 |
Times cited |
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Open Access |
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Notes |
N.A. acknowledges a postdoctoral fellowship from the Research Foundation- Flanders (FWO) via grant 12ZS623N. S.D.F. acknowledges support from FWO (G0A4120N, G0H2122N, G0A5U24N), KU Leuven Internal Funds (grants C14/18/06, C14/19/079, C14/23/090), European Union under the Horizon Europe grant 101046231 (FantastiCOF), and M-ERA.NET via FWO (G0K9822N). S.D.F., K.M., Y.H., R.L., and S.V.A. were thankful to the FWO and FNRS for the financial support through the EOS program (grant 30489208, 40007495). Research in Mons was also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif- CÉCI, and by the Walloon Region (ZENOBE and LUCIA Tier-1 supercomputers). E.J. appreciated the support from the Alexander von Humboldt Foundation, the Max Planck Society, the FLAG-ERA Grant OPERA by DFG 437130745, the National Natural Science Foundation of China (22288101), and the 111 Project (B17020). Partial financial support to M.R. from the Institut Universitaire de France (IUF) was warmly thanked. |
Approved |
Most recent IF: 27.8; 2024 IF: 16.721 |
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Call Number |
UA @ admin @ c:irua:204856 |
Serial |
9172 |
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| Permanent link to this record |
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Author |
Chakraborty, J.; Chatterjee, A.; Molkens, K.; Nath, I.; Arenas Esteban, D.; Bourda, L.; Watson, G.; Liu, C.; Van Thourhout, D.; Bals, S.; Geiregat, P.; Van der Voort, P. |
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Title |
Decoding Excimer Formation in Covalent–Organic Frameworks Induced by Morphology and Ring Torsion |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Advanced Materials |
Abbreviated Journal |
Advanced Materials |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
A thorough and quantitative understanding of the fate of excitons in covalent–organic frameworks (COFs) after photoexcitation is essential for their augmented optoelectronic and photocatalytic applications via precise structure tuning. The synthesis of a library of COFs having identical chemical backbone with impeded conjugation, but varied morphology and surface topography to study the effect of these physical properties on the photophysics of the materials is herein reported. The variation of crystallite size and surface topography substantified different aggregation pattern in the COFs, which leads to disparities in their photoexcitation and relaxation properties. Depending on aggregation, an inverse correlation between bulk luminescence decay time and exciton binding energy of the materials is perceived. Further transient absorption spectroscopic analysis confirms the presence of highly localized, immobile, Frenkel excitons (of diameter 0.3–0.5 nm) via an absence of annihilation at high density, most likely induced by structural torsion of the COF skeletons, which in turn preferentially relaxes via long‐lived (nanosecond to microsecond) excimer formation (in femtosecond scale) over direct emission. These insights underpin the importance of structural and topological design of COFs for their targeted use in photocatalysis. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
001206226700001 |
Publication Date |
2024-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
29.4 |
Times cited |
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Open Access |
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Notes |
PVDV, JC, AC, and IN acknowledge the FWO-Vlaanderen for research grant G020521N and the research board of UGent (BOF) through a Concerted Research Action (GOA010-17). JC acknowledges UGent for BOF postdoctoral grant (2022.0032.01). AC acknowledges FWO- Vlaanderen for postdoctoral grant (12T7521N). KM, DVT and PG acknowledges FWO- Vlaanderen for research grant G0B2921N. SB and DAE acknowledge financial support from ERC Consolidator Grant Number 815128 REALNANO. CHL acknowledges China Scholarship Council doctoral grant (201908110280). PVDV acknowledges Hercules Project AUGE/17/07 for the UV VIS DRS spectrometer and UGent BASBOF BOF20/BAS/015 for the powder X-Ray Diffractometer. PG thanks UGent for support of the Core Facility NOLIMITS. |
Approved |
Most recent IF: 29.4; 2024 IF: 19.791 |
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Call Number |
EMAT @ emat @c:irua:205967 |
Serial |
9118 |
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| Permanent link to this record |
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Author |
Chakraborty, J.; Chatterjee, A.; Molkens, K.; Nath, I.; Arenas Esteban, D.; Bourda, L.; Watson, G.; Liu, C.; Van Thourhout, D.; Bals, S.; Geiregat, P.; Van der Voort, P. |
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Title |
Decoding Excimer Formation in Covalent–Organic Frameworks Induced by Morphology and Ring Torsion |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Advanced Materials |
Abbreviated Journal |
Advanced Materials |
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| |
Volume |
|
Issue |
|
Pages |
|
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
A thorough and quantitative understanding of the fate of excitons in covalent–organic frameworks (COFs) after photoexcitation is essential for their augmented optoelectronic and photocatalytic applications via precise structure tuning. The synthesis of a library of COFs having identical chemical backbone with impeded conjugation, but varied morphology and surface topography to study the effect of these physical properties on the photophysics of the materials is herein reported. The variation of crystallite size and surface topography substantified different aggregation pattern in the COFs, which leads to disparities in their photoexcitation and relaxation properties. Depending on aggregation, an inverse correlation between bulk luminescence decay time and exciton binding energy of the materials is perceived. Further transient absorption spectroscopic analysis confirms the presence of highly localized, immobile, Frenkel excitons (of diameter 0.3–0.5 nm) via an absence of annihilation at high density, most likely induced by structural torsion of the COF skeletons, which in turn preferentially relaxes via long‐lived (nanosecond to microsecond) excimer formation (in femtosecond scale) over direct emission. These insights underpin the importance of structural and topological design of COFs for their targeted use in photocatalysis. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001206226700001 |
Publication Date |
2024-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
29.4 |
Times cited |
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Open Access |
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Notes |
PVDV, JC, AC, and IN acknowledge the FWO-Vlaanderen for research grant G020521N and the research board of UGent (BOF) through a Concerted Research Action (GOA010-17). JC acknowledges UGent for BOF postdoctoral grant (2022.0032.01). AC acknowledges FWOVlaanderen for postdoctoral grant (12T7521N). KM, DVT and PG acknowledges FWOVlaanderen for research grant G0B2921N. SB and DAE acknowledge financial support from ERC Consolidator Grant Number 815128 REALNANO. CHL acknowledges China Scholarship Council doctoral grant (201908110280). PVDV acknowledges Hercules Project AUGE/17/07 for the UV VIS DRS spectrometer and UGent BASBOF BOF20/BAS/015 for the powder X-Ray Diffractometer. PG thanks UGent for support of the Core Facility NOLIMITS. |
Approved |
Most recent IF: 29.4; 2024 IF: 19.791 |
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Call Number |
EMAT @ emat @c:irua:205967 |
Serial |
9130 |
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| Permanent link to this record |
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Author |
Xu, H.; Li, H.; Gauquelin, N.; Chen, X.; Wu, W.-F.; Zhao, Y.; Si, L.; Tian, D.; Li, L.; Gan, Y.; Qi, S.; Li, M.; Hu, F.; Sun, J.; Jannis, D.; Yu, P.; Chen, G.; Zhong, Z.; Radovic, M.; Verbeeck, J.; Chen, Y.; Shen, B. |
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Title |
Giant tunability of Rashba splitting at cation-exchanged polar oxide interfaces by selective orbital hybridization |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Advanced materials |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The 2D electron gas (2DEG) at oxide interfaces exhibits extraordinary properties, such as 2D superconductivity and ferromagnetism, coupled to strongly correlated electrons in narrow d-bands. In particular, 2DEGs in KTaO3 (KTO) with 5d t2g orbitals exhibit larger atomic spin-orbit coupling and crystal-facet-dependent superconductivity absent for 3d 2DEGs in SrTiO3 (STO). Herein, by tracing the interfacial chemistry, weak anti-localization magneto-transport behavior, and electronic structures of (001), (110), and (111) KTO 2DEGs, unambiguously cation exchange across KTO interfaces is discovered. Therefore, the origin of the 2DEGs at KTO-based interfaces is dramatically different from the electronic reconstruction observed at STO interfaces. More importantly, as the interface polarization grows with the higher order planes in the KTO case, the Rashba spin splitting becomes maximal for the superconducting (111) interfaces approximately twice that of the (001) interface. The larger Rashba spin splitting couples strongly to the asymmetric chiral texture of the orbital angular moment, and results mainly from the enhanced inter-orbital hopping of the t2g bands and more localized wave functions. This finding has profound implications for the search for topological superconductors, as well as the realization of efficient spin-charge interconversion for low-power spin-orbitronics based on (110) and (111) KTO interfaces. An unambiguous cation exchange is discovered across the interfaces of (001), (110), and (111) KTaO3 2D electron gases fabricated at room temperature. Remarkably, the (111) interfaces with the highest superconducting transition temperature also turn out to show the strongest electron-phonon interaction and the largest Rashba spin splitting. image |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001219658400001 |
Publication Date |
2024-03-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
29.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 29.4; 2024 IF: 19.791 |
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Call Number |
UA @ admin @ c:irua:206037 |
Serial |
9152 |
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Author |
Teleshkan, E.; Van Schoubroeck, S.; Spiller, M.; Van Passel, S. |
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Title |
Assessing policy impacts on nutrient circularity : a comprehensive review |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Nutrient cycling in agroecosystems |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-15 |
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Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
Nutrient circularity is an emerging concept that seeks to address the environmental problems and nutrient losses caused by agriculture and food consumption. The implementation of circular nutrient technologies and practices (CNTPs), that recover, reuse, and recycle nutrients from agricultural and urban waste is an important policy objective. Yet, which policies govern the adoption of CNTPs is not well defined. This study presents the first systematic review of impact evaluations of policy measures that aim to improve nutrient circularity regulating components of the biological cycle of the circular economy, particularly focusing on bioaccessible nutrients. The key CNTPs that were subject to existing impact evaluations were identified. CNTPs were categorized into nutrient circularity themes, with manure management emerging as a prominent focus. The reviewed studies implemented several methods to assess the impacts of policies on various dependent variables, associated with nutrient circularity. Economic simulation models and linear programming were the most prevalent methods for impact evaluation. Policy measures were labeled as either enabling or not-enabling nutrient circularity based on whether they sufficiently promoted nutrient circularity through facilitating the adoption of CNTPs, and controlling for soil, water and air health, preventing its contamination. It is concluded that incentive policies, harmonizing market support, tax incentives, and technological advancements, as well as coherence of local, national and cross-country legislation prove indispensable in steering the economic feasibility and sustainability of CNTPs, offering a promising avenue for progress and a transformative shift towards nutrient circularity. |
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Wos |
001175764500001 |
Publication Date |
2024-02-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-1314; 1573-0867 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.1 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.1; 2024 IF: 1.843 |
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Call Number |
UA @ admin @ c:irua:204250 |
Serial |
9185 |
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Author |
Zhou, S.; Zhang, C.; Xu, W.; Zhang, J.; Xiao, Y.; Ding, L.; Wen, H.; Cheng, X.; Hu, C.; Li, H.; Li, X.; Peeters, F.M. |
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Title |
Observation of temperature induced phase transitions in TiO superconducting thin film via infrared measurement |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Infrared physics and technology |
Abbreviated Journal |
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Volume |
137 |
Issue |
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Pages |
105160-105169 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In contrast to conventional polycrystalline titanium oxide (TiO), it was found recently that the superconducting transition temperature Tc can be significantly enhanced from about 2 K to 7.4 K in cubic TiO thin films grown epitaxially on alpha-Al2O3 substrates. This kind of TiO film is also expected to have distinctive optoelectronic properties, which are still not very clear up to now. Herein, by using infrared (IR) reflection measurement we investigate the temperature-dependent optoelectronic response of a cubic TiO thin film, in which temperature induced phase transitions are observed. The semiconductor-, metallic- and semiconductor-like electronic phases of this superconducting film are found in the temperature regimes from 10 to 110 K, 110 to 220 K and above 220 K, respectively. The results obtained optically are consistent with those measured by transport experiment. Furthermore, based on an improved reflection model developed here, we extract the complex optical conductivity of the cubic TiO thin film. We are able to approximately determine the characteristic parameters (e.g., effective electron mass, carrier density, scattering time, etc.) for different electronic phases by fitting the optical conductivity with the modified Lorentz formula. These results not only deepen our understanding of the fundamental physics for cubic TiO thin films but also may find applications in optoelectronic devices based on superconductors. |
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Place of Publication |
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Language |
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Wos |
001170490200001 |
Publication Date |
2024-01-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1350-4495 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2024 IF: 1.713 |
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Call Number |
UA @ admin @ c:irua:204853 |
Serial |
9162 |
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| Permanent link to this record |
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Author |
Xiao, H.; Wen, H.; Xu, W.; Cheng, Y.; Zhang, J.; Cheng, X.; Xiao, Y.; Ding, L.; Li, H.; He, B.; Peeters, F.M. |
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Title |
Terahertz magneto-optical properties of Nitrogen-doped diamond |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Infrared physics and technology |
Abbreviated Journal |
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Volume |
138 |
Issue |
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Pages |
105237-105239 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nitrogen-doped diamond (N-D) is one of the most important carbon-based electronic and optical materials. Here we study the terahertz (THz) magneto-optical (MO) properties of N-D grown by microwave plasma-enhanced chemical vapor deposition. The optical microscope, SEM, XRD, Raman spectrum, FTIR spectroscopy and XPS are used for the characterization of N-D samples. Applying THz time-domain spectroscopy (TDS), in combination with the polarization test and the presence of magnetic field in Faraday geometry, THz MO transmissions through N-D are measured from 0 to 8 T at 80 K. The complex right- and left-handed circular transmission coefficients and MO conductivities for N-D are obtained accordingly. Through fitting the experimental results with theoretical formulas of the dielectric constant and MO conductivities for an electron gas, we are able to determine magneto-optically the key electronic parameters of N-D, such as the static dielectric constant epsilon b, the electron density ne, the electronic relaxation time tau, the electronic localization factor alpha and, particularly, the effective electron mass m* obtained under non-resonant condition. The dependence of these parameters upon magnetic field is examined and analyzed. We find that the MO conductivities of N-D can be described rightly by the MO Drude-Smith formulas developed by us previously. It is shown that N-doping and the presence of the magnetic field can lead towards the larger epsilon b and heavier m* in diamond, while ne/tau/alpha in N-D decreases/increases/decreases with increasing magnetic field. The results obtained from this work are benefit to us in gaining an in-depth understanding of the electronic and optoelectronic properties of N-D. |
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Place of Publication |
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Language |
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Wos |
001200173100001 |
Publication Date |
2024-02-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1350-4495 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 1.713 |
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| |
Call Number |
UA @ admin @ c:irua:205523 |
Serial |
9178 |
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| Permanent link to this record |
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Author |
Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M. |
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| |
Title |
Chlorinated phosphorene for energy application |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
|
| |
Volume |
231 |
Issue |
|
Pages |
112625-112628 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001110003400001 |
Publication Date |
2023-11-04 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
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| |
Call Number |
UA @ admin @ c:irua:202125 |
Serial |
9008 |
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| Permanent link to this record |
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|
Author |
Hassani, N.; Movafegh-Ghadirli, A.; Mahdavifar, Z.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
|
| |
Volume |
241 |
Issue |
|
Pages |
1-9 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001215960700001 |
Publication Date |
2024-04-23 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
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| |
Call Number |
UA @ admin @ c:irua:206005 |
Serial |
9179 |
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| Permanent link to this record |
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Author |
Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. |
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Title |
Interface thermal conductivities induced by van der Waals interactions |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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| |
Volume |
26 |
Issue |
5 |
Pages |
4047-4051 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
001142323400001 |
Publication Date |
2024-01-09 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:202795 |
Serial |
9050 |
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| Permanent link to this record |
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Author |
Gogoi, A.; Neyts, E.C.; Peeters, F.M. |
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Title |
Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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| |
Volume |
26 |
Issue |
13 |
Pages |
10265-10272 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC) |
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Abstract |
Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
001186465400001 |
Publication Date |
2024-03-15 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:204792 |
Serial |
9168 |
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| Permanent link to this record |
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Author |
Heirman, P.; Verloy, R.; Baroen, J.; Privat-Maldonado, A.; Smits, E.; Bogaerts, A. |
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Title |
Liquid treatment with a plasma jet surrounded by a gas shield: effect of the treated substrate and gas shield geometry on the plasma effluent conditions |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J. Phys. D: Appl. Phys. |
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| |
Volume |
57 |
Issue |
11 |
Pages |
115204 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) |
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Abstract |
The treatment of a well plate by an atmospheric pressure plasma jet is common for<italic>in vitro</italic>plasma medicine research. Here, reactive species are largely produced through the mixing of the jet effluent with the surrounding atmosphere. This mixing can be influenced not only by the ambient conditions, but also by the geometry of the treated well. To limit this influence and control the atmosphere, a shielding gas is sometimes applied. However, the interplay between the gas shield and the well geometry has not been investigated. In this work, we developed a 2D-axisymmetric computational fluid dynamics model of the kINPen plasma jet, to study the mixing of the jet effluent with the surrounding atmosphere, with and without gas shield. Our computational and experimental results show that the choice of well type can have a significant influence on the effluent conditions, as well as on the effectiveness of the gas shield. Furthermore, the geometry of the shielding gas device can substantially influence the mixing as well. Our results provide a deeper understanding of how the choice of setup geometry can influence the plasma treatment, even when all other operating parameters are unchanged. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001127372200001 |
Publication Date |
2024-03-15 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
3.4 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
Fund for Scientific Research Flanders, 1100421N ; |
Approved |
Most recent IF: 3.4; 2024 IF: 2.588 |
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Call Number |
PLASMANT @ plasmant @c:irua:201999 |
Serial |
8977 |
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| Permanent link to this record |
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Author |
Lauwens, J.; Kerkhofs, L.; Sala, A.; Sorée, B. |
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Title |
Superconductor-semiconductor hybrid capacitance with a nonlinear charge-voltage profile |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
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| |
Volume |
57 |
Issue |
2 |
Pages |
025301-25309 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Electronic devices that work in the quantum regime often employ hybrid nanostructures to bring about a nonlinear behaviour. The nonlinearity that these can provide has proven to be useful, in particular, for applications in quantum computation. Here we present a hybrid device that acts as a capacitor with a nonlinear charge-voltage relation. The device consists of a nanowire placed between the plates of a coplanar capacitor, with a co-parallel alignment. At low temperatures, due to the finite density of states on the nanowire, the charge distribution in the capacitor is uneven and energy-dependent, resulting in a charge-dependent effective capacitance. We study this system analytically and numerically, and show that the nonlinearity of the capacitance is significant enough to be utilized in circuit quantum electrodynamics. The resulting nonlinearity can be switched on, modulated, and switched off by an external potential, thus making this capacitive device highly versatile for uses in quantum computation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001082883200001 |
Publication Date |
2023-09-29 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
|
| |
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
3.4 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.4; 2024 IF: 2.588 |
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| |
Call Number |
UA @ admin @ c:irua:200300 |
Serial |
9099 |
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| Permanent link to this record |
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Author |
Lugli, L.F.; Fuchslueger, L.; Vallicrosa, H.; Van Langenhove, L.; Ranits, C.; Garberi, P.R.F.; Verryckt, L.; Grau, O.; Brechet, L.; Peguero, G.; Llusia, J.; Ogaya, R.; Marquez, L.; Portillo-Estrada, M.; Ramirez-Rojas, I.; Courtois, E.; Stahl, C.; Sardans, J.; Penuelas, J.; Verbruggen, E.; Janssens, I. |
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Title |
Contrasting responses of fine root biomass and traits to large-scale nitrogen and phosphorus addition in tropical forests in the Guiana shield |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Oikos: a journal of ecology |
Abbreviated Journal |
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| |
Volume |
2024 |
Issue |
4 |
Pages |
e10412-14 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plant and Ecosystems (PLECO) – Ecology in a time of change |
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Abstract |
Fine roots mediate plant nutrient acquisition and growth. Depending on soil nutrient availability, plants can regulate fine root biomass and morphological traits to optimise nutrient acquisition. Little is known, however, about the importance of these parameters influencing forest functioning. In this study, we measured root responses to nutrient additions to gain a mechanistic understanding of plant adaptations to nutrient limitation in two tropical forests in French Guiana, differing twofold in their soil nutrient statuses. We analysed the responses of root biomass, mean root diameter (RD), specific root length (SRL), specific root area (SRA), root tissue density (RTD) and carbon (C), nitrogen (N) and phosphorus (P) concentrations in roots down to 15 cm soil depth after three years of N and P additions. At the lower-fertility site Paracou, no changes in root biomass or morphological traits were detected with either N or P addition, although P concentrations in roots increased with P addition. In the higher fertility site, Nouragues, root biomass and P concentrations in roots increased with P addition, with no changes in morphological traits. In contrast, N addition shifted root traits from acquisitive to more conservative by increasing RTD. A significant interaction between N and P in Nouragues pointed to stronger responses to P addition in the absence of N. Our results suggest that the magnitude and direction of root biomass and trait expression were regulated by soil fertility, corroborated by the response to N or P additions. At low fertility sites, we found lower plasticity in root trait expression compared to more fertile conditions, where N and P additions caused stronger and antagonistic responses. Identifying the exact role of mechanisms affecting root nutrient uptake in Amazon forests growing in different soils will be crucial to foresee if and how rapid global changes can affect their carbon allocation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001142552200001 |
Publication Date |
2024-01-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0030-1299 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.4 |
Times cited |
|
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.4; 2024 IF: 4.03 |
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Call Number |
UA @ admin @ c:irua:202834 |
Serial |
9195 |
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| Permanent link to this record |
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Author |
Blagojević, J.; Mijin, S.D.; Bekaert, J.; Opačić, M.; Liu, Y.; Milošević, M.V.; Petrović, C.; Popović, Z.V.; Lazarević, N. |
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Title |
Competition of disorder and electron-phonon coupling in 2H-TaSe2-xSx (0≤x≤2) as evidenced by Raman spectroscopy |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Physical review materials |
Abbreviated Journal |
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| |
Volume |
8 |
Issue |
2 |
Pages |
024004-24008 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001171649400004 |
Publication Date |
2024-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.4 |
Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.4; 2024 IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:204404 |
Serial |
9141 |
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| Permanent link to this record |
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Author |
Morais, E.; Bogaerts, A. |
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Title |
Modelling the dynamics of hydrogen synthesis from methane in nanosecond‐pulsed plasmas |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Processes & Polymers |
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Volume |
21 |
Issue |
1 |
Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A chemical kinetics model was developed to characterise the gas‐phase dynamics of H<sub>2</sub>production in nanosecond‐pulsed CH<sub>4</sub>plasmas. Pulsed behaviour was observed in the calculated electric field, electron temperature and species densities at all pressures. The model agrees reasonably with experimental results, showing CH<sub>4</sub>conversion at 30% and C<sub>2</sub>H<sub>2</sub>and H<sub>2</sub>as major products. The underlying mechanisms in CH<sub>4</sub>dissociation and H<sub>2</sub>formation were analysed, highlighting the large contribution of vibrationally excited CH<sub>4</sub>and H<sub>2</sub>to coupling energy from the plasma into gas‐phase heating, and revealing that H<sub>2</sub>synthesis is not affected by applied pressure, with selectivity remaining unchanged at ~42% in the 1–5 bar range. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
001091258700001 |
Publication Date |
2023-10-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.5 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power‐to‐Olefins” (P2O; HBC.2020.2620) and funding from the Independent Research Fund Denmark (project nr. 0217‐00231B). |
Approved |
Most recent IF: 3.5; 2024 IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @c:irua:201192 |
Serial |
8983 |
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| Permanent link to this record |
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Author |
Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T. |
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Title |
Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
1-26 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image |
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Wos |
001202061200001 |
Publication Date |
2024-04-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
3.5 |
Times cited |
|
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 3.5; 2024 IF: 2.846 |
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| |
Call Number |
UA @ admin @ c:irua:205512 |
Serial |
9181 |
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| Permanent link to this record |
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Author |
Linek, J.; Wyszynski, M.; Müller, B.; Korinski, D.; Milošević, M.V.; Kleiner, R.; Koelle, D. |
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Title |
On the coupling of magnetic moments to superconducting quantum interference devices |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
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| |
Volume |
37 |
Issue |
2 |
Pages |
025010-25012 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the coupling factor phi( mu) that quantifies the magnetic flux phi per magnetic moment mu of a point-like magnetic dipole that couples to a superconducting quantum interference device (SQUID). Representing the dipole by a tiny current-carrying (Amperian) loop, the reciprocity of mutual inductances of SQUID and Amperian loop provides an elegant way of calculating phi(mu)(r,e(mu)) vs. position r and orientation e(mu) of the dipole anywhere in space from the magnetic field B-J(r) produced by a supercurrent circulating in the SQUID loop. We use numerical simulations based on London and Ginzburg-Landau theory to calculate phi (mu) from the supercurrent density distributions in various superconducting loop geometries. We treat the far-field regime ( r greater than or similar to a= inner size of the SQUID loop) with the dipole placed on (oriented along) the symmetry axis of circular or square shaped loops. We compare expressions for phi (mu) from simple filamentary loop models with simulation results for loops with finite width w (outer size A > alpha), thickness d and London penetration depth lambda(L )and show that for thin ( d << alpha ) and narrow (w < alpha) loops the introduction of an effective loop size a(eff) in the filamentary loop-model expressions results in good agreement with simulations. For a dipole placed right in the center of the loop, simulations provide an expression phi(mu)(a,A,d,lambda(L)) that covers a wide parameter range. In the near-field regime (dipole centered at small distance z above one SQUID arm) only coupling to a single strip representing the SQUID arm has to be considered. For this case, we compare simulations with an analytical expression derived for a homogeneous current density distribution, which yields excellent agreement for lambda(L)>w,d . Moreover, we analyze the improvement of phi(mu) provided by the introduction of a narrow constriction in the SQUID arm below the magnetic dipole. |
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Place of Publication |
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Editor |
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Language |
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Wos |
001145725500001 |
Publication Date |
2024-01-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0953-2048 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.6; 2024 IF: 2.878 |
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Call Number |
UA @ admin @ c:irua:202759 |
Serial |
9067 |
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| Permanent link to this record |
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Author |
Wang, J.; Zhao, W.-S.; Hu, Y.; Filho, R.N.C.; Peeters, F.M. |
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Title |
Charged vacancy in graphene : interplay between Landau levels and atomic collapse resonances |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Physical review B |
Abbreviated Journal |
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| |
Volume |
109 |
Issue |
10 |
Pages |
104103-104106 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The interplay between a magnetic field and the Coulomb potential from a charged vacancy on the electron states in graphene is investigated within the tight-binding model. The Coulomb potential removes locally Landau level degeneracy, while the vacancy introduces a satellite level next to the normal Landau level. These satellite levels are found throughout the positive-energy region, but in the negative-energy region, they turn into atomic collapse resonances. Crossings between Landau levels with different angular quantum number m are found. Unlike the point impurity system in which an anticrossing occurs between Landau levels of the same m, in this work anticrossing is found between the normal Landau level and the vacancy-induced level. The atomic collapse resonance hybridizes with the Landau levels. The charge at which the lowest Landau level m = -1, N = 1 crosses E = 0 increases with enhancing magnetic field. A Landau level scaling anomaly occurs when the charge is larger than the critical charge beta 0.6 and this critical charge is independent of the magnetic field. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
001199561900008 |
Publication Date |
2024-03-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 3.7; 2024 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:205508 |
Serial |
9137 |
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| Permanent link to this record |
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Author |
Pascucci, F.; Conti, S.; Perali, A.; Tempère, J.; Neilson, D. |
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Title |
Effects of intralayer correlations on electron-hole double-layer superfluidity |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Physical review B |
Abbreviated Journal |
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| |
Volume |
109 |
Issue |
9 |
Pages |
094512-94515 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the intralayer correlations acting within the layers in a superfluid system of electron -hole spatially separated layers. In this system, superfluidity is predicted to be almost exclusively confined to the Bose-Einstein condensate (BEC) and crossover regimes where the electron -hole pairs are well localized. In this case, Hartree-Fock is an excellent approximation for the intralayer correlations. We find in the BEC regime that the effect of the intralayer correlations on superfluid properties is negligible but in the BCS-BEC crossover regime the superfluid gap is significantly weakened by the intralayer correlations. This is caused by the intralayer correlations boosting the number of low -energy particle -hole excitations that drive the screening. We further find that the intralayer correlations suppress the predicted phenomenon in which the average pair size passes through a minimum as the crossover regime is traversed. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
001199662600001 |
Publication Date |
2024-03-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 3.7; 2024 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:205476 |
Serial |
9145 |
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| Permanent link to this record |
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Author |
Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V. |
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Title |
McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Physical review B |
Abbreviated Journal |
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Volume |
109 |
Issue |
9 |
Pages |
094507-94511 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001199651500001 |
Publication Date |
2024-03-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
|
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.7; 2024 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:205491 |
Serial |
9158 |
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| Permanent link to this record |
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Author |
Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. |
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Title |
Tailoring weak and metallic phases in a strong topological insulator by strain and disorder : conductance fluctuations signatures |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Physical review B |
Abbreviated Journal |
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Volume |
109 |
Issue |
4 |
Pages |
045129-7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Transport measurements are readily used to probe different phases in disordered topological insulators (TIs), where determining topological invariants explicitly is challenging. On that note, universal conductance fluctuations (UCF) theory asserts the conductance G for an ensemble has a Gaussian distribution, and that standard deviation 8G depends solely on the symmetries and dimensions of the system. Using a real-space tight -binding Hamiltonian on a system with Anderson disorder, we explore conductance fluctuations in a thin Bi2Se3 film and demonstrate the agreement of their behavior with UCF hypotheses. We further show that magnetic field applied out-of-plane breaks the time -reversal symmetry and transforms the system's Wigner-Dyson class from root symplectic to unitary, increasing 8G by 2. Finally, we reveal that while Bi2Se3 is a strong TI, weak TI and metallic phases can be stabilized in presence of strain and disorder, and detected by monitoring the conductance fluctuations. |
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Place of Publication |
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Editor |
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Language |
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Wos |
001173938400008 |
Publication Date |
2024-01-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.7; 2024 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:204765 |
Serial |
9177 |
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Author |
Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. |
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Title |
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
128 |
Issue |
21 |
Pages |
8611-8620 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA)
density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface
reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption
and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-05-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
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Impact Factor |
3.7 |
Times cited |
|
Open Access |
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Notes |
H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9248 |
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| Permanent link to this record |
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Author |
Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S. |
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Title |
Coupling the COST reference plasma jet to a microfluidic device: a computational study |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
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Volume |
33 |
Issue |
1 |
Pages |
015001 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
001136607100001 |
Publication Date |
2024-01-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.8 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute; |
Approved |
Most recent IF: 3.8; 2024 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:202783 |
Serial |
8990 |
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Author |
Smith, G.J.; Diomede, P.; Gibson, A.R.; Doyle, S.J.; Guerra, V.; Kushner, M.J.; Gans, T.; Dedrick, J.P. |
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Title |
Low-pressure inductively coupled plasmas in hydrogen : impact of gas heating on the spatial distribution of atomic hydrogen and vibrationally excited states |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
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Volume |
33 |
Issue |
2 |
Pages |
025002-25020 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Non-equilibrium inductively coupled plasmas (ICPs) operating in hydrogen are of significant interest for applications including large-area materials processing. Increasing control of spatial gas heating, which drives the formation of neutral species density gradients and the rate of gas-temperature-dependent reactions, is critical. In this study, we use 2D fluid-kinetic simulations with the Hybrid Plasma Equipment Model to investigate the spatially resolved production of atomic hydrogen in a low-pressure planar ICP operating in pure hydrogen (10-20 Pa or 0.075-0.15 Torr, 300 W). The reaction set incorporates self-consistent calculation of the spatially resolved gas temperature and 14 vibrationally excited states. We find that the formation of neutral-gas density gradients, which result from spatially non-uniform electrical power deposition at constant pressure, can drive significant variations in the vibrational distribution function and density of atomic hydrogen when gas heating is spatially resolved. This highlights the significance of spatial gas heating on the production of reactive species in relatively high-power-density plasma processing sources. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001154851700001 |
Publication Date |
2024-01-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.8 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 3.8; 2024 IF: 3.302 |
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Call Number |
UA @ admin @ c:irua:203866 |
Serial |
9054 |
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Author |
Albrechts, M.; Tsonev, I.; Bogaerts, A. |
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Title |
Investigation of O atom kinetics in O2plasma and its afterglow |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Plasma Sources Science and Technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
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Volume |
33 |
Issue |
4 |
Pages |
045017 |
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Keywords |
A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate. |
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Wos |
001209453500001 |
Publication Date |
2024-04-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.8 |
Times cited |
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Open Access |
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Notes |
This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491). |
Approved |
Most recent IF: 3.8; 2024 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:205920 |
Serial |
9125 |
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Author |
Rezaei, M.; Ghasemitarei, M.; Razzokov, J.; Yusupov, M.; Ghorbanalilu, M.; Ejtehadi, M.R. |
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Title |
In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Archives of biochemistry and biophysics |
Abbreviated Journal |
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Volume |
751 |
Issue |
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Pages |
109835-109837 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The overexpression of voltage dependent anion channels (VDACs), particularly VDAC1, in cancer cells compared to normal cells, plays a crucial role in cancer cell metabolism, apoptosis regulation, and energy homeostasis. In this study, we used molecular dynamics (MD) simulations to investigate the effect of a low level of VDAC1 oxidation (induced e.g., by cold atmospheric plasma (CAP)) on the pyruvate (Pyr) uptake by VDAC1. Inhibiting Pyr uptake through VDAC1 can suppress cancer cell proliferation. Our primary target was to study the translocation of Pyr across the native and oxidized forms of hVDAC1, the human VDAC1. Specifically, we employed MD simulations to analyze the hVDAC1 structure by modifying certain cysteine residues to cysteic acids and methionine residues to methionine sulfoxides, which allowed us to investigate the effect of oxidation. Our results showed that the free energy barrier for Pyr translocation through the native and oxidized channel was approximately 4.3 +/- 0.7 kJ mol-1 and 10.8 +/- 1.8 kJ mol-1, respectively. An increase in barrier results in a decrease in rate of Pyr permeation through the oxidized channel. Thus, our results indicate that low levels of CAP oxidation reduce Pyr translocation, resulting in decreased cancer cell proliferation. Therefore, low levels of oxidation are likely sufficient to treat cancer cells given the inhibition of Pyr uptake. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Wos |
001127850500001 |
Publication Date |
2023-11-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-9861; 1096-0384 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.9 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.9; 2024 IF: 3.165 |
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Call Number |
UA @ admin @ c:irua:202185 |
Serial |
9046 |
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Author |
Poppe, R.; Roth, N.; Neder, R.B.; Palatinus, L.; Iversen, B.B.; Hadermann, J. |
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Title |
Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
IUCrJ |
Abbreviated Journal |
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Volume |
11 |
Issue |
1 |
Pages |
82-91 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Our study compares short-range order parameters refined from the diffuse scattering in single-crystal X-ray and single-crystal electron diffraction data. Nb0.84CoSb was chosen as a reference material. The correlations between neighbouring vacancies and the displacements of Sb and Co atoms were refined from the diffuse scattering using a Monte Carlo refinement in DISCUS. The difference between the Sb and Co displacements refined from the diffuse scattering and the Sb and Co displacements refined from the Bragg reflections in single-crystal X-ray diffraction data is 0.012 (7) angstrom for the refinement on diffuse scattering in single-crystal X-ray diffraction data and 0.03 (2) angstrom for the refinement on the diffuse scattering in single-crystal electron diffraction data. As electron diffraction requires much smaller crystals than X-ray diffraction, this opens up the possibility of refining short-range order parameters in many technologically relevant materials for which no crystals large enough for single-crystal X-ray diffraction are available. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Wos |
001168018300012 |
Publication Date |
2023-12-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2052-2525 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.9 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.9; 2024 IF: 5.793 |
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Call Number |
UA @ admin @ c:irua:205513 |
Serial |
9170 |
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| Permanent link to this record |
