| |
Records |
Links |
|
Author |
Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. |
|
| |
Title |
Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
129 |
Issue |
15 |
Pages  |
155105 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000641993600001 |
Publication Date |
2021-04-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.068 |
|
| |
Call Number |
UA @ admin @ c:irua:178234 |
Serial |
8112 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. |
|
| |
Title |
Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
129 |
Issue |
15 |
Pages |
155103 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000640620400003 |
Publication Date |
2021-04-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.068 |
|
| |
Call Number |
UA @ admin @ c:irua:178233 |
Serial |
6981 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Chen, C.; Sang, X.; Cui, W.; Xing, L.; Nie, X.; Zhu, W.; Wei, P.; Hu, Z.-Y.; Zhang, Q.; Van Tendeloo, G.; Zhao, W. |
|
| |
Title |
Atomic-resolution fine structure and chemical reaction mechanism of Gd/YbAl₃ thermoelectric-magnetocaloric heterointerface |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Alloys And Compounds |
Abbreviated Journal |
J Alloy Compd |
|
| |
Volume |
831 |
Issue |
|
Pages |
154722-154728 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Thermoelectric materials and magnetocaloric materials are promising candidates for solid-state refrigeration applications. The combination of thermoelectric and magnetocaloric effects could potentially lead to more efficient refrigeration techniques. We designed and successfully synthesized Gd/YbAl3 composites using a YbAl3 matrix with good low-temperature thermoelectric performance and Gd microspheres with a high magnetocaloric performance, using a sintering condition of 750 degrees C and 50 MPa. Using aberration-corrected scanning transmission electron microscopy (STEM), it was discovered that the heterointerface between Gd and YbAl 3 is composed of five sequential interfacial layers: GdAl3, GdAl2, GdAl, Gd3Al2, and Gd3Al. The diffusion of Al atoms plays a crucial role in the formation of these interfacial layers, while Yb or Gd do not participate in the interlayer diffusion. This work provides the essential structural information for further optimizing and designing high-performance composites for thermoelectric-magnetocaloric hybrid refrigeration applications. (C) 2020 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000531727900005 |
Publication Date |
2020-03-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0925-8388 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.2 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; This work was supported by National Natural Science Foundation of China (Nos. 11834012, 51620105014, 91963207, 91963122, 51902237) and National Key R&D Program of China (No. 2018YFB0703603, 2019YFA0704903, SQ2018YFE010905). EPMA experiments were performed at the Center for Materials Research and Testing of Wuhan University of Technology. The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX). ; |
Approved |
Most recent IF: 6.2; 2020 IF: 3.133 |
|
| |
Call Number |
UA @ admin @ c:irua:169447 |
Serial |
6455 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
|
| |
Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000265486300036 |
Publication Date |
2009-04-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
|
| |
Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Milovanović, S.P.; Moldovan, D.; Peeters, F.M. |
|
| |
Title |
Veselago lensing in graphene with a p-n junction: Classical versus quantum effects |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
118 |
Issue |
118 |
Pages |
154308 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The feasibility of Veselago lensing in graphene with a p-n junction is investigated numerically for realistic injection leads. Two different set-ups with two narrow leads are considered with absorbing or reflecting side edges. This allows us to separately determine the influence of scattering on electron focusing for the edges and the p-n interface. Both semiclassical and tight-binding simulations show a distinctive peak in the transmission probability that is attributed to the Veselago lensing effect. We investigate the robustness of this peak on the width of the injector, the position of the p-n interface, and different gate potential profiles. Furthermore, the influence of scattering by both short- and long-range impurities is considered. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000363535800022 |
Publication Date |
2015-10-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
19 |
Open Access |
|
|
| |
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government. |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
|
| |
Call Number |
c:irua:129452 |
Serial |
3969 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Penders, A.G.; Konstantinović, M.J.; Van Renterghem, W.; Bosch, R.-W.; Schryvers, D.; Somville, F. |
|
| |
Title |
Characterization of IASCC crack tips extracted from neutron-irradiated flux thimble tube specimens in view of a probabilistic fracture model |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Journal of nuclear materials |
Abbreviated Journal |
J Nucl Mater |
|
| |
Volume |
571 |
Issue |
|
Pages |
154015-154016 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
This study reports the properties of irradiation assisted stress corrosion crack tips extracted by means of focused-ion beam from 60 to 80 dpa neutron-irradiated O-ring specimens tested under straining conditions under a pressurized-water reactor environment. Various crack tip morphologies and surrounding deformation features were analyzed as a function of applied stress, surface oxidation state and loading form – constant versus cyclic. All investigated cracks exhibit grain boundary oxidation in front of the crack tip, with the extent of oxidation being proportional to applied stress. These findings clearly demonstrate that, under the subcritical crack propagation regime, the grain boundary oxide grows faster than the crack. On the other hand, crack tips appertaining to specimens with removed oxide layer at the outer surface show comparatively less oxidation at the crack tip, which could indicate towards crack initiation from regions that exemplify lower stress, such as the O-ring inner surface. Cyclic loading is found to have a more pronounced effect on the crack tip microstructure, demonstrating increased deformation twinning and -martensitic transformation, which signifies towards an increased susceptibility to intergranular failure. Still, the extent of crack tip grain boundary oxidation in this case agrees well with expected values for maximum stress applied during cyclic loading. All results are interpreted based on the probabilistic subcritical crack propagation mechanism and provide strong support to a stress-driven internal oxidation model. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000872389200009 |
Publication Date |
2022-09-06 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.1 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.1 |
|
| |
Call Number |
UA @ admin @ c:irua:190375 |
Serial |
7135 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Penders, A.G.; Konstantinovic, M.J.; Yang, T.; Bosch, R.-w.; Schryvers, D.; Somville, F. |
|
| |
Title |
Microstructural investigation of IASCC crack tips extracted from thimble tube O-ring specimens |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Journal of nuclear materials |
Abbreviated Journal |
J Nucl Mater |
|
| |
Volume |
565 |
Issue |
|
Pages |
153727-16 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The microstructural features of intergranular irradiation-assisted stress corrosion crack tips from a redeemed neutron-irradiated flux thimble tube (60 dpa) have been investigated using focused-ion beam analysis and (scanning) transmission electron microscopy. The current work presents a close examination of the deformation field and oxide assembly associated with intergranular cracking, in addition to the analysis of radiation-induced segregation at leading grain boundaries. Evidence of stress induced martensitic transformation extending from the crack tips is presented. Intergranular crack arrest is demonstrated on the account of the external tensile stress orientation, and as a consequence of MnS inclusion particles segregating close to the fractured grain boundary. Exclusive observations of grain boundary oxidation prior to the cracking are presented, which is in full-agreement with the internal oxidation model.(c) 2022 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000799256300004 |
Publication Date |
2022-04-11 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.1 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.1 |
|
| |
Call Number |
UA @ admin @ c:irua:188609 |
Serial |
7086 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Peng, L.; Lou, W.; Xu, Y.; Yu, S.; Liang, C.; Alloul, A.; Song, K.; Vlaeminck, S.E. |
|
| |
Title |
Regulating light, oxygen and volatile fatty acids to boost the productivity of purple bacteria biomass, protein and co-enzyme Q10 |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
|
| |
Volume |
822 |
Issue |
|
Pages |
153489 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Purple non‑sulfur bacteria (PNSB) possess significant potential for bioresource recovery from wastewater. Effective operational tools are needed to boost productivity and direct the PNSB biomass towards abundant value-added substances (e.g., protein and co-enzyme Q10, CoQ10). This study aimed to investigate the impact of light, oxygen and volatile fatty acids (VFAs) on PNSB growth (i.e., Rhodobacter sphaeroides) and productivity of protein and CoQ10. Overall, the biomass yields and specific growth rates of PNSB were in the ranges of 0.57–1.08 g biomass g−1 CODremoved and 0.48–0.71 d−1, respectively. VFAs did not influence the biomass yield, yet acetate and VFA mixtures enhanced the specific growth rate with a factor of 1.2–1.5 compared to propionate and butyrate. The most PNSB biomass (1.08 g biomass g−1 CODremoved and 0.71 d−1) and the highest biomass quality (protein content of 609 mg g−1 dry cell weight (DCW) and CoQ10 content of 13.21 mg g−1 DCW) were obtained in the presence of VFA mixtures under natural light and microaerobic (low light alternated with darkness; dissolved oxygen (DO) between 0.5 and 1 mg L−1) conditions (vs. light anaerobic and dark aerobic cultivations). Further investigation on VFAs dynamics revealed that acetate was most rapidly consumed by PNSB in the individual VFA feeding (specific uptake rate of 0.76 g COD g−1 DCW d−1), while acetate as a co-substrate in the mixed VFAs feeding might accelerate the consumption of propionate and butyrate through providing additional cell metabolism precursor. Enzymes activities of succinate dehydrogenase and fructose-1,6-bisphosphatase as well as the concentration of photo pigments confirmed that light, oxygen and VFAs regulated the key enzymes in the energy metabolism and biomass synthesis to boost PNSB growth. These results provide a promising prospect for utilization of fermented waste stream for the harvest of PNSB biomass, protein and CoQ10. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000766801800010 |
Publication Date |
2022-02-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
9.8 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 9.8 |
|
| |
Call Number |
UA @ admin @ c:irua:185706 |
Serial |
7202 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Ciocarlan, R.-G.; Seftel, E.M.; Gavrila, R.; Suchea, M.; Batuk, M.; Mertens, M.; Hadermann, J.; Cool, P. |
|
| |
Title |
Spinel nanoparticles on stick-like Freudenbergite nanocomposites as effective smart-removal photocatalysts for the degradation of organic pollutants under visible light |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Alloys And Compounds |
Abbreviated Journal |
J Alloy Compd |
|
| |
Volume |
820 |
Issue |
|
Pages |
153403 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
|
| |
Abstract |
A series of mixed nanocomposite materials was synthetized, containing a Ferrite phase type Zn1-xNixFe2O4 and a Freudenbergite phase type Na2Fe2Ti6O16, where x = 0; 0.2; 0.4; 0.6; 0.8; 1. The choice for this combination is based on the good adsorption properties of Freudenbergite for dye molecules, and the small bandgap energy of Ferrite spinel, allowing activation of the catalysts under visible light irradiation. A two steps synthesis protocol was used to obtain the smart-removal nanocomposites. Firstly, the spinel structure was obtained via the co-precipitation route followed by the addition of the Ti-source and formation of the Freudenbergite system. The role of cations on the formation mechanism and an interesting interchange of cations between spinel and Freudenbergite structures was clarified by a TEM study. Part of the Ti4+ penetrated the spinel structure and, at the same time, part of the Fe3+ formed the Freudenbergite system. The photocatalytic activity was studied under visible light, reaching for the best catalysts a 67% and 40% mineralization degree for methylene blue and rhodamine 6G respectively, after 6 h of irradiation. In the same conditions, the well-known commercial P25 (Degussa) managed to mineralize only 12% and 3% of methylene blue and rhodamine 6G, respectively. Due to the remarkable magnetic properties of Ferrites, a convenient recovery and reuse of the catalysts is possible after the photocatalytic tests. Based on the excellent catalytic performance of the nanocomposites under visible light and their ease of separation out of the solution after the catalytic reaction, the newly developed composite catalysts are considered very effective for wastewater treatment. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000507854700130 |
Publication Date |
2019-12-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0925-8388 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.2 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
The authors acknowledge the FWO-Flanders (project nr. G038215N) for financial support. |
Approved |
Most recent IF: 6.2; 2020 IF: 3.133 |
|
| |
Call Number |
EMAT @ emat @c:irua:166447 |
Serial |
6342 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Li, J.; Chang, K.; Peeters, F.M. |
|
| |
Title |
Dyakonov-Perel spin relaxation in InSb/AlxIn1-xSb quantum wells |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
80 |
Issue |
15 |
Pages |
153307,1-153307,4 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We investigate theoretically the Dyakonov-Perel spin relaxation time by solving the eight-band Kane model and Poisson equation self-consistently. Our results show distinct behavior with the single-band model due to the anomalous spin-orbit interactions in narrow band-gap semiconductors, and agree well with the experiment values reported in recent experiment [K. L. Litvinenko et al., New J. Phys. 8, 49 (2006)]. We find a strong resonant enhancement of the spin relaxation time appears for spin align along [11̅ 0] at a certain electron density at 4 K. This resonant peak is smeared out with increasing the temperature. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
| |
Language |
|
Wos |
000271352000015 |
Publication Date |
2009-11-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
|
| |
Call Number |
UA @ lucian @ c:irua:79996 |
Serial |
760 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Tadić, M.; Peeters, F.M. |
|
| |
Title |
Excitonic properties of strained triple quantum-ring molecules |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
79 |
Issue |
15 |
Pages |
153305,1-153305,4 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The tunneling coupling in three vertically stacked (In,Ga)As/GaAs quantum rings is investigated. With increasing inter-ring separation (d), we find that the nonuniform strain results into a crossing of the lowest-energy electron states. Strain is also responsible for an increase in the ground electron energy above the level in the single quantum ring. The ground hole energy level exhibits decrease when d decreases, which is typical for antibonding states in an unstrained structure. These effects lead to a local maximum in the dependence of the ground-state exciton energy on d. Our theoretical results compare well with recent photoluminescence measurements but deviate considerably from the calculations for flat bands in quantum-ring molecules. We conclude that the nonuniform character of the strain distribution gives rise to a peculiar exciton hybridization in self-assembled quantum-ring molecules. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
| |
Language |
|
Wos |
000265944200018 |
Publication Date |
2009-04-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
|
| |
Call Number |
UA @ lucian @ c:irua:77024 |
Serial |
1123 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Gu, J.-G.; Zhang, Y.; Gao, M.-X.; Wang, H.-Y.; Zhang, Q.-Z.; Yi, L.; Jiang, W. |
|
| |
Title |
Enhancement of surface discharge in catalyst pores in dielectric barrier discharges |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
125 |
Issue |
15 |
Pages |
153303 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The generation of high-density plasmas on the surface of porous catalysts is very important for plasma catalysis, as it determines the active surface of the catalyst that is available for the reaction. In this work, we investigate the mechanism of surface and volume plasma streamer formation and propagation near micro-sized pores in dielectric barrier discharges operating in air at atmospheric pressure. A two-dimensional particle-in-cell/ Monte Carlo collision model is used to model the individual kinetic behavior of plasma species. Our calculations indicate that the surface discharge is enhanced on the surface of the catalyst pores compared with the microdischarge inside the catalyst pores. The reason is that the surface ionization wave induces surface charging along the catalyst pore sidewalls, leading to a strong electric field along the pore sidewalls, which in turn further enhances the surface discharge. Therefore, highly concentrated reactive species occur on the surfaces of the catalyst pores, indicating high-density plasmas on the surface of porous catalysts. Indeed, the maximum electron impact excitation and ionization rates occur on the pore surface, indicating the more pronounced production of excited state and electron-ion pairs on the pore surface than inside the pore, which may profoundly affect the plasma catalytic process. Published under license by AIP Publishing. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000465441200022 |
Publication Date |
2019-04-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
4 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.068 |
|
| |
Call Number |
UA @ admin @ c:irua:160397 |
Serial |
5273 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Neek-Amal, M.; Peeters, F.M. |
|
| |
Title |
Defected graphene nanoribbons under axial compression |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
97 |
Issue |
15 |
Pages |
153118,1-153118,3 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The buckling of defected rectangular graphene nanoribbons when subjected to axial stress with supported boundary conditions is investigated using atomistic simulations. The buckling strain and mechanical stiffness of monolayer graphene decrease with the percentage of randomly distributed vacancies. The elasticity to plasticity transition in the stress-strain curve, at low percentage of vacancies, are found to be almost equal to the buckling strain thresholds and they decrease with increasing percentage of vacancies. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000283216900069 |
Publication Date |
2010-10-14 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
43 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (WO-Vl) and the Belgian Science Policy (IAP) ; |
Approved |
Most recent IF: 3.411; 2010 IF: 3.841 |
|
| |
Call Number |
UA @ lucian @ c:irua:85789 |
Serial |
624 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M. |
|
| |
Title |
Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Nuclear Materials |
Abbreviated Journal |
J Nucl Mater |
|
| |
Volume |
541 |
Issue |
|
Pages |
152403 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000575165800006 |
Publication Date |
2020-08-06 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.1 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged. |
Approved |
Most recent IF: 3.1; 2020 IF: 2.048 |
|
| |
Call Number |
EMAT @ emat @c:irua:172464 |
Serial |
6402 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. |
|
| |
Title |
Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
|
| |
Volume |
492 |
Issue |
|
Pages |
152006 |
|
| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
| |
Abstract |
To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
2024-05-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
|
|
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
|
|
| |
Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
|
| |
Call Number |
PLASMANT @ plasmant @ |
Serial |
9132 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Li, J.; Zhao, C.; Yang, Y.; Li, C.; Hollenkamp, T.; Burke, N.; Hu, Z.-Y.; Van Tendeloo, G.; Chen, W. |
|
| |
Title |
Synthesis of monodispersed CoMoO4 nanoclusters on the ordered mesoporous carbons for environment-friendly supercapacitors |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of alloys and compounds |
Abbreviated Journal |
J Alloy Compd |
|
| |
Volume |
810 |
Issue |
810 |
Pages |
151841 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Binary metal oxides with superior charge capacity and electrochemical activity have gained great interests. In this work, monodispersed CoMoO4 nanoclusters on the ordered mesoporous carbons were fabricated by a facile self-developed impregnation method. The synthesized hybrids possess improved wettability, high specific surface area (> 700m(2)/g) and regular mesoporous channels (similar to 4 nm), resulting in improved electrochemical performance for supercapacitors. These well-dispersed CoMoO4 nanoclusters exhibit a significant specific capacitance up to 367 F/g in the aqueous KNO3 electrolyte and good reversibility with a cycling efficiency of 99.8%. It is proposed that the mesoporous structure can facilitate the diffusion of electrolyte ions and then accelerate the electrochemical utilization of CoMoO4 nanoclusters. The results demonstrate that the produced binary metal oxide nanoclusters with excellent capacitance and good retention can be used as promising electrodes for the environment-friendly supercapacitors. (C) 2019 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000486596000030 |
Publication Date |
2019-08-12 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0925-8388 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.133 |
Times cited |
6 |
Open Access |
|
|
| |
Notes |
; Financial support by the National Key R&D Program of China (2016YB0303900) and the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX) are gratefully acknowledged. The authors extend their appreciation to the support by CSIRO. ; |
Approved |
Most recent IF: 3.133 |
|
| |
Call Number |
UA @ admin @ c:irua:162759 |
Serial |
5398 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
de Bleecker, K.; Bogaerts, A.; Goedheer, W. |
|
| |
Title |
Aromatic ring generation as a dust precursor in acetylene discharges |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
88 |
Issue |
15 |
Pages |
151501,1-3 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000236796400010 |
Publication Date |
2006-04-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
20 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.411; 2006 IF: 3.977 |
|
| |
Call Number |
UA @ lucian @ c:irua:57218 |
Serial |
150 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. |
|
| |
Title |
First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
572 |
Issue |
|
Pages |
151361 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000723664000006 |
Publication Date |
2021-10-01 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.7 |
|
| |
Call Number |
UA @ admin @ c:irua:184752 |
Serial |
6993 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Zhu, W.; Van Tendeloo, M.; Xie, Y.; Timmer, M.J.; Peng, L.; Vlaeminck, S.E. |
|
| |
Title |
Storage without nitrite or nitrate enables the long-term preservation of full-scale partial nitritation/anammox sludge |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
|
| |
Volume |
806 |
Issue |
3 |
Pages |
151330 |
|
| |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Bioaugmentation with summer harvested sludge during winter could compensate for bacterial activity loss but requires that sludge activity can be restored after storage. This study assesses the effect of temperature and redox adjustment during the storage over 180 days of partial nitritation/anammox (PN/A) granular resp. floccular sludge from potato processing resp. sludge reject water treatment. Anoxic storage conditions (in the presence of nitrite or nitrate and the absence of oxygen) resulted in a loss of 80-100% of the anammox bacteria (AnAOB) activity capacity at 20 degrees C and 4 degrees C, while anaerobic conditions (without oxygen, nitrite, and nitrate) lost only 45-63%. Storage at 20 degrees C was more cost-effective compared to 4 degrees C, and this was confirmed in the sludge reactivation experiment (20 CC). Furthermore, AnAOB activity correlated negatively with the electrical conductivity level (R-2 > 0.85, p < 0.05), so strong salinity increases should be avoided. No significant differences were found in the activity capacity of aerobic ammonia-oxidizing bacteria (AerAOB) under different storage conditions (p > 0.1). The relative abundance of dominant AnAOB (Candidatus Brocadia) and AerAOB genera (Nitrosomonas) remained constant in both sludges. In conclusion, preserving PN/A biomass without cooling and nitrite or nitrate addition proved to be a cost-effective strategy. (C) 2021 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000740216300013 |
Publication Date |
2021-10-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
9.8 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 9.8 |
|
| |
Call Number |
UA @ admin @ c:irua:185447 |
Serial |
7213 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Sargin, G.O.; Sarikurt, S.; Sevincli, H.; Sevik, C. |
|
| |
Title |
The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Journal of applied physics |
Abbreviated Journal |
|
|
| |
Volume |
133 |
Issue |
15 |
Pages |
150902-150937 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
001079329000001 |
Publication Date |
2023-04-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.2 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.2; 2023 IF: 2.068 |
|
| |
Call Number |
UA @ admin @ c:irua:200351 |
Serial |
9105 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. |
|
| |
Title |
Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
|
| |
Volume |
488 |
Issue |
|
Pages |
150838 |
|
| |
Keywords |
A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
| |
Abstract |
Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
2024-03-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
|
|
| |
Notes |
This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:205154 |
Serial |
9115 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Xie, Y.; Spiller, M.; Vlaeminck, S.E. |
|
| |
Title |
A bioreactor and nutrient balancing approach for the conversion of solid organic fertilizers to liquid nitrate-rich fertilizers : mineralization and nitrification performance complemented with economic aspects |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
|
| |
Volume |
806 |
Issue |
|
Pages |
150415 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Due to the high water- and nutrient-use efficiency, hydroponic cultivation is increasingly vital in progressing to environment-friendly food production. To further alleviate the environmental impacts of synthetic fertilizer production, the use of recovered nutrients should be encouraged in horticulture and agriculture at large. Solid organic fertilizers can largely contribute to this, yet their physical and chemical nature impedes application in hydroponics. This study proposes a bioreactor for mineralization and nitrification followed by a supplementation step for limiting macronutrients to produce nitrate-based solutions from solid fertilizers, here based on a novel microbial fertilizer. Batch tests showed that aerobic conversions at 35 °C could realize a nitrate (NO₃−-N) production efficiency above 90% and a maximum rate of 59 mg N L−1 d−1. In the subsequent bioreactor test, nitrate production efficiencies were lower (44–51%), yet rates were higher (175–212 mg N L−1 d−1). Calcium and magnesium hydroxide were compared to control the bioreactor pH at 6.0 ± 0.2, while also providing macronutrients for plant production. A mass balance estimation to mimic the Hoagland nutrient solution showed that 92.7% of the NO₃−-N in the Ca(OH)₂ scenario could be organically sourced, while this was only 37.4% in the Mg(OH)₂ scenario. Besides, carbon dioxide (CO₂) generated in the bioreactor can be used for greenhouse carbon fertilization to save operational expenditure (OPEX). An estimation of the total OPEX showed that the production of a nutrient solution from solid organic fertilizers can be cost competitive compared to using commercially available liquid inorganic fertilizer solutions. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000707640400021 |
Publication Date |
2021-09-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
9.8 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 9.8 |
|
| |
Call Number |
UA @ admin @ c:irua:181787 |
Serial |
7132 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
|
| |
Title |
Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
564 |
Issue |
|
Pages |
150326 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000675534500002 |
Publication Date |
2021-06-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:180421 |
Serial |
6970 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D. |
|
| |
Title |
Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
559 |
Issue |
|
Pages |
149862 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000655645300001 |
Publication Date |
2021-05-01 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:179098 |
Serial |
7038 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A. |
|
| |
Title |
Inhibiting recombination to improve the performance of plasma-based CO2 conversion |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
|
| |
Volume |
481 |
Issue |
|
Pages |
148684 |
|
| |
Keywords |
A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
| |
Abstract |
Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
001168999200001 |
Publication Date |
2024-01-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council; |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:204352 |
Serial |
8993 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V. |
|
| |
Title |
Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂ |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
541 |
Issue |
|
Pages |
148490 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000608492900003 |
Publication Date |
2020-11-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:176067 |
Serial |
6728 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B. |
|
| |
Title |
Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
540 |
Issue |
1 |
Pages |
148289 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000599883200005 |
Publication Date |
2020-11-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:174956 |
Serial |
6688 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
|
| |
Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
538 |
Issue |
|
Pages |
148064 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000595860900001 |
Publication Date |
2020-10-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. |
|
| |
Title |
Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
537 |
Issue |
|
Pages |
147775 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000582798700006 |
Publication Date |
2020-09-13 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; |
Approved |
Most recent IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:174299 |
Serial |
6683 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. |
|
| |
Title |
A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
534 |
Issue |
|
Pages |
147607 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000582367700045 |
Publication Date |
2020-08-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:174301 |
Serial |
6682 |
|
| Permanent link to this record |
