| |
Records |
Links |
|
Author |
Jin, B.; Zuo, N.; Hu, Z.-Y.; Cui, W.; Wang, R.; Van Tendeloo, G.; Zhou, X.; Zhai, T. |
|
| |
Title |
Excellent excitonic photovoltaic effect in 2D CsPbBr₃/CdS heterostructures |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
|
| |
Volume |
|
Issue |
|
Pages |
2006166-2006168 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract  |
P-n photovoltaic junctions are essential building blocks for optoelectronic devices for energy conversion. However, this photovoltaic efficiency has almost reached its theoretical limit. Here, a brand-new excitonic photovoltaic effect in 2D CsPbBr3/CdS heterostructures is revealed. These heterostructures, synthesized by epitaxial growth, display a clean interface and a strong interlayer coupling. The excitonic photovoltaic effect is a function of both the built-in equilibrium electrical potential energy and the chemical potential energy, which is generated by the significant concentration gradient of electrons and holes at the heterojunction interface. Excitingly, this novel photovoltaic effect results in a large open-circuit voltage of 0.76 V and a high power conversion efficiency of 17.5%. In addition, high photodetection performance, including a high photoswitch ratio (I-light/I-dark) of 10(5)and a fast response rate of 23 mu s are obtained. These findings provide a new platform for photovoltaic applications. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000567829000001 |
Publication Date |
2020-09-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1616-301x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
19 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; B.J., N.Z., and Z.Y.H. contributed equally to this work. This work was supported by the National Natural Science Foundation of China (Grant No. 21825103 and 51802103), the Hubei Provincial Natural Science Foundation of China (Grant No. 2019CFA002), and the Fundamental Research Funds for the Central University (Grant No. 2019kfyXMBZ018, WUT: 2019III012GX). Here the authors also thank the support from Analytical and Testing Center in HUST and the State Key Laboratory of Silicate Materials for Architectures in WUT. ; |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
|
| |
Call Number |
UA @ admin @ c:irua:171970 |
Serial |
6514 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Do, M.T.; Gauquelin, N.; Nguyen, M.D.; Wang, J.; Verbeeck, J.; Blom, F.; Koster, G.; Houwman, E.P.; Rijnders, G. |
|
| |
Title |
Interfacial dielectric layer as an origin of polarization fatigue in ferroelectric capacitors |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
10 |
Issue |
1 |
Pages |
7310 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Origins of polarization fatigue in ferroelectric capacitors under electric field cycling still remain unclear. Here, we experimentally identify origins of polarization fatigue in ferroelectric PbZr0.52Ti0.48O3 (PZT) thin-film capacitors by investigating their fatigue behaviours and interface structures. The PZT layers are epitaxially grown on SrRuO3-buffered SrTiO3 substrates by a pulsed laser deposition (PLD), and the capacitor top-electrodes are various, including SrRuO3 (SRO) made by in-situ PLD, Pt by in-situ PLD (Pt-inPLD) and ex-situ sputtering (Pt-sputtered). We found that fatigue behaviour of the capacitor is directly related to the top-electrode/PZT interface structure. The Pt-sputtered/PZT/SRO capacitor has a thin defective layer at the top interface and shows early fatigue while the Pt-inPLD/PZT/SRO and SRO/PZT/SRO capacitor have clean top-interfaces and show much more fatigue resistance. The defective dielectric layer at the Pt-sputtered/PZT interface mainly contains carbon contaminants, which form during the capacitor ex-situ fabrication. Removal of this dielectric layer significantly delays the fatigue onset. Our results clearly indicate that dielectric layer at ferroelectric capacitor interfaces is the main origin of polarization fatigue, as previously proposed in the charge injection model. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000559953800003 |
Publication Date |
2020-04-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.6 |
Times cited |
18 |
Open Access |
OpenAccess |
|
| |
Notes |
; The authors acknowledge the financial support of the Nederlandse Organisatie voor Wetenschappelijk Onderzoek through Grant No. F62.3.15559. ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
|
| |
Call Number |
EMAT @ emat @c:irua:169865 |
Serial |
6374 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Wang, H.S.; Chen, L.; Elibol, K.; He, L.; Wang, H.; Chen, C.; Jiang, C.; Li, C.; Wu, T.; Cong, C.X.; Pennycook, T.J.; Argentero, G.; Zhang, D.; Watanabe, K.; Taniguchi, T.; Wei, W.; Yuan, Q.; Meyer, J.C.; Xie, X. |
|
| |
Title |
Towards chirality control of graphene nanoribbons embedded in hexagonal boron nitride |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nature Materials |
Abbreviated Journal |
Nat Mater |
|
| |
Volume |
|
Issue |
|
Pages |
1-10 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Oriented trenches are created in h-BN using different catalysts, and used as templates to grow seamlessly integrated armchair and zigzag graphene nanoribbons with chirality-dependent electrical and magnetic conductance properties. The integrated in-plane growth of graphene nanoribbons (GNRs) and hexagonal boron nitride (h-BN) could provide a promising route to achieve integrated circuitry of atomic thickness. However, fabrication of edge-specific GNRs in the lattice of h-BN still remains a significant challenge. Here we developed a two-step growth method and successfully achieved sub-5-nm-wide zigzag and armchair GNRs embedded in h-BN. Further transport measurements reveal that the sub-7-nm-wide zigzag GNRs exhibit openings of the bandgap inversely proportional to their width, while narrow armchair GNRs exhibit some fluctuation in the bandgap-width relationship. An obvious conductance peak is observed in the transfer curves of 8- to 10-nm-wide zigzag GNRs, while it is absent in most armchair GNRs. Zigzag GNRs exhibit a small magnetic conductance, while armchair GNRs have much higher magnetic conductance values. This integrated lateral growth of edge-specific GNRs in h-BN provides a promising route to achieve intricate nanoscale circuits. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000571692500001 |
Publication Date |
2020-09-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1476-1122; 1476-4660 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
41.2 |
Times cited |
3 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; H.W. and X.X. thank J.H. Edgar (Kansas State University, USA) for supplying the partial h-BN crystals. H. S. Wang, L. Chen and H. Wang thank M. Liu, X. Qiu and J. Pan from NCNT of China, F. Liou, H. Tsai, M. Crommie from UCB, USA, J. Xue and P. Yu from ShanghaiTech University and S. Wang from SJTU for nc-AFM measurement. H. S. Wang, L. Chen and H. Wang thank B. Sun and S. Li from Hunan University for the fusion of the STEM image and the electron energy loss spectroscopy mapping images. Funding: The work was partially supported by the National Key R&D program (Grant No. 2017YFF0206106), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000), the National Science Foundation of China (Grant No. 51772317, 51302096, 61774040, 91964102), the Science and Technology Commission of Shanghai Municipality (Grant No. 16ZR1442700, 16ZR1402500 18511110700), Shanghai Rising-Star Program (A type) (Grant No.18QA1404800), the Hubei Provincial Natural Science Foundation of China (Grant No. ZRMS2017000370), China Postdoctoral Science Foundation (Grant No. 2017M621563, 2018T110415), and the Fundamental Research Funds of Wuhan City (No. 2016060101010075). C.L. acknowledges support from the European Union's Horizon 2020 research and innovation programme under the Marie Skodowska-Curie grants No. 656378 – Interfacial Reactions. T.J.P. acknowledges funding from European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie grant agreement no. 655760-DIGIPHASE. K.W. and T.T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan and the CREST (JPMJCR15F3), JST. C.X.C. acknowledges financial support from the National Young 1000 Talent Plan of China and the National Key R&D Program of China (No. 2018YFA0703700). L.H. acknowledges financial support from the programme of China Scholarships Council (No. 201706160037). ; |
Approved |
Most recent IF: 41.2; 2020 IF: 39.737 |
|
| |
Call Number |
UA @ admin @ c:irua:171944 |
Serial |
6633 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Das, P.P.; Guzzinati, G.; Coll, C.; Gomez Perez, A.; Nicolopoulos, S.; Estrade, S.; Peiro, F.; Verbeeck, J.; Zompra, A.A.; Galanis, A.S. |
|
| |
Title |
Reliable Characterization of Organic & Pharmaceutical Compounds with High Resolution Monochromated EEL Spectroscopy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Polymers |
Abbreviated Journal |
Polymers-Basel |
|
| |
Volume |
12 |
Issue |
7 |
Pages |
1434 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Organic and biological compounds (especially those related to the pharmaceutical industry) have always been of great interest for researchers due to their importance for the development of new drugs to diagnose, cure, treat or prevent disease. As many new API (active pharmaceutical ingredients) and their polymorphs are in nanocrystalline or in amorphous form blended with amorphous polymeric matrix (known as amorphous solid dispersion—ASD), their structural identification and characterization at nm scale with conventional X-Ray/Raman/IR techniques becomes difficult. During any API synthesis/production or in the formulated drug product, impurities must be identified and characterized. Electron energy loss spectroscopy (EELS) at high energy resolution by transmission electron microscope (TEM) is expected to be a promising technique to screen and identify the different (organic) compounds used in a typical pharmaceutical or biological system and to detect any impurities present, if any, during the synthesis or formulation process. In this work, we propose the use of monochromated TEM-EELS, to analyze selected peptides and organic compounds and their polymorphs. In order to validate EELS for fingerprinting (in low loss/optical region) and by further correlation with advanced DFT, simulations were utilized. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000556786700001 |
Publication Date |
2020-06-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2073-4360 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.364 |
Times cited |
6 |
Open Access |
OpenAccess |
|
| |
Notes |
C.C., F.P., S.E. acknowledges the Spanish government for projects MAT2016-79455-P, Research Network RED2018-102609-T and the FPI (BES-2017-080045) grant of Ministerio de Ciència, Innovación y Universidades. G.G. acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek—Vlaanderen (FWO). P.P.D., A.G.P., S.N. gratefully acknowledge much helpful discussion on EELS study for organic compounds with Dr. Andrey Chuvilin (CIC NANOGUNE, Donostia—San Sebastian, Spain). The authors also acknowledge Raúl Arenal (University de Zaragoza, Spain) for useful discussion on EELS. The authors acknowledge also Ulises Julio Amador Elizondo (Universidad CEU San Pablo, Spain) for kindly provide the aripiprazole and piroxicam samples for EELS study.; EUSMI_TA; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
EMAT @ emat @c:irua:170603 |
Serial |
6400 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
|
| |
Title |
Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Magnetism And Magnetic Materials |
Abbreviated Journal |
J Magn Magn Mater |
|
| |
Volume |
493 |
Issue |
493 |
Pages |
165668 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000486397800003 |
Publication Date |
2019-08-03 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0304-8853 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.63 |
|
| |
Call Number |
UA @ admin @ c:irua:162755 |
Serial |
6323 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
|
| |
Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000549894000018 |
Publication Date |
2020-06-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
|
| |
Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Lin, A.; Biscop, E.; Breen, C.; Butler, S.J.; Smits, E.; Bogaerts, A.; Jakovljevic, V. |
|
| |
Title |
Critical Evaluation of the Interaction of Reactive Oxygen and Nitrogen Species with Blood to Inform the Clinical Translation of Nonthermal Plasma Therapy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Oxidative Medicine And Cellular Longevity |
Abbreviated Journal |
Oxid Med Cell Longev |
|
| |
Volume |
2020 |
Issue |
|
Pages |
1-10 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) |
|
| |
Abstract |
Non-thermal plasma (NTP), an ionized gas generated at ambient pressure and temperature, has been an emerging technology for medical applications. Through controlled delivery of reactive oxygen and nitrogen species (ROS/RNS), NTP can elicit hormetic cellular responses, thus stimulating broad therapeutic effects. To enable clinical translation of the promising preclinical research into NTP therapy, a deeper understanding of NTP interactions with clinical substrates is profoundly needed. Since NTP-generated ROS/RNS will inevitably interact with blood in several clinical contexts, understanding their stability in this system is crucial. In this study, two medically relevant NTP delivery modalities were used to assess the stability of NTP-generated ROS/RNS in three aqueous solutions with increasing organic complexities: phosphate-buffered saline (PBS), blood plasma (BP), and processed whole blood. NTP-generated RNS collectively (NO2−, ONOO−), H2O2, and ONOO− exclusively were analyzed over time. We demonstrated that NTP-generated RNS and H2O2 were stable in PBS but scavenged by different components of the blood. While RNS remained stable in BP after initial scavenging effects, it was completely reduced in processed whole blood. On the other hand, H2O2 was completely scavenged in both liquids over time. Our previously developed luminescent probe europium(III) was used for precision measurement of ONOO− concentration. NTP-generated ONOO− was detected in all three liquids for up to at least 30 seconds, thus highlighting its therapeutic potential. Based on our results, we discussed the necessary considerations to choose the most optimal NTP modality for delivery of ROS/RNS to and via blood in the clinical context. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000600343500001 |
Publication Date |
2020-12-03 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1942-0900 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.593 |
Times cited |
|
Open Access |
|
|
| |
Notes |
This work was supported in part by the Research Foundation Flanders grant 12S9218N (A.L.) ,12S9221N (A.L) and G044420N (A.B. and A.L). This work was also supported by the Methusalem grant (A.B.). |
Approved |
Most recent IF: NA |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:174000 |
Serial |
6658 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A. |
|
| |
Title |
Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physical Chemistry B |
Abbreviated Journal |
J Phys Chem B |
|
| |
Volume |
124 |
Issue |
6 |
Pages |
1082-1089 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000512222500015 |
Publication Date |
2020-02-13 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1520-6106 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
|
| |
Notes |
We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. |
Approved |
Most recent IF: 3.3; 2020 IF: 3.177 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:166488 |
Serial |
6340 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Peng, L.; Xie, Y.; Van Beeck, W.; Zhu, W.; Van Tendeloo, M.; Tytgat, T.; Lebeer, S.; Vlaeminck, S.E. |
|
| |
Title |
Return-sludge treatment with endogenous free nitrous acid limits nitrate production and N₂O emission for mainstream partial nitritation/anammox |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Environmental Science & Technology |
Abbreviated Journal |
Environ Sci Technol |
|
| |
Volume |
54 |
Issue |
9 |
Pages |
5822-5831 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Nitrite oxidizing bacteria (NOB) and nitrous oxide (N2O) hinder the development of mainstream partial nitritation/anammox. To overcome these, endogenous free ammonia (FA) and free nitrous acid (FNA), which can be produced in the sidestream, were used for return-sludge treatment for two integrated-film activated sludge reactors containing biomass in flocs and on carriers. The repeated exposure of biomass from one reactor to FA shocks had a limited impact on NOB suppression but inhibited anammox bacteria (AnAOB). In the other reactor, repeated FNA shocks to the separated flocs failed to limit the system’s nitrate production since NOB activity was still high on the biofilms attached to the unexposed carriers. In contrast, the repeated FNA treatment of flocs and carriers favored aerobic ammonium-oxidizing bacteria (AerAOB) over NOB activity with AnAOB negligibly affected. It was further revealed that return-sludge treatment with higher FNA levels led to lower N2O emissions under similar effluent nitrite concentrations. On this basis, weekly 4 h FNA shocks of 2.0 mg of HNO2-N/L were identified as an optimal and realistic treatment, which not only enabled nitrogen removal efficiencies of ∼65% at nitrogen removal rates of ∼130 mg of N/L/d (20 °C) but also yielded the lowest cost and carbon footprint. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000530651900057 |
Publication Date |
2020-03-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0013-936x; 1520-5851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
11.4 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; This study was supported by the European Commission Horizon 2020 Program through Marie Curie Individual Fellowship (N2OPNA-708592). W. V.B. and S. L. were supported by grants from the Flanders Innovation and Entrepreneurship Agency [IWT-SBO ProCure project (IWT/50052) by IWT-SBO ProCure and internal Uantwerpen funding]. The authors are grateful to the research collaboration. The authors declare no conflict of interest. ; |
Approved |
Most recent IF: 11.4; 2020 IF: 6.198 |
|
| |
Call Number |
UA @ admin @ c:irua:168829 |
Serial |
6596 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Lumbeeck, G.; Delvaux, A.; Idrissi, H.; Proost, J.; Schryvers, D. |
|
| |
Title |
Analysis of internal stress build-up during deposition of nanocrystalline Ni thin films using transmission electron microscopy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
|
| |
Volume |
707 |
Issue |
|
Pages |
138076 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Ni thin films sputter-deposited at room temperature with varying Ar pressures were investigated with automated crystal orientation mapping in a transmission electron microscope to uncover the mechanisms controlling the internal stress build-up recorded in-situ during deposition. Large grains were found to induce behaviour similar to a stress-free nucleation layer. The measurements of grain size in most of the Ni thin films are in agreement with the island coalescence model. Low internal stress was observed at low Ar pressure and was explained by the presence of large grains. Relaxation of high internal stress was also noticed at the highest Ar pressure, which was attributed to a decrease of Σ3 twin boundary density due to a low deposition rate. The results provide insightful information to better understand the relationship between structural boundaries and the evolution of internal stress upon deposition of thin films. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000539312200011 |
Publication Date |
2020-05-12 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
This work was supported by the Hercules Foundation [Grant No. AUHA13009], the Flemish Research Fund (FWO) [Grant No. G.0365.15N], and the Flemish Strategic Initiative for Materials (SIM) under the project InterPoCo. Thin film deposition has been realised as part of the WallonHY project, funded by the Public Service of Wallonia – Department of Energy and Sustainable Building. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). |
Approved |
Most recent IF: NA |
|
| |
Call Number |
EMAT @ emat @c:irua:169708 |
Serial |
6370 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Dubinina, T.V.; Moiseeva, E.O.; Astvatsaturov, D.A.; Borisova, N.E.; Tarakanov, P.A.; Trashin, S.A.; De Wael, K.; Tomilova, L.G. |
|
| |
Title |
Novel 2-naphthyl substituted zinc naphthalocyanine : synthesis, optical, electrochemical and spectroelectrochemical properties |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
|
| |
Volume |
44 |
Issue |
19 |
Pages |
7849-7857 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
New zinc naphthalocyanine with bulky 2-naphthyl groups was obtained. Aggregation drastically influences its optical and electrochemical behavior. Spectroelectrochemistry helps to establish the oxidation potential and reveals unusual color change. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000536157700023 |
Publication Date |
2020-04-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; Synthesis, identification and optical studies of target compounds were supported by the Russian Science Foundation Grant No 19-73-00099. Electrochemical and spectroelectrochemical measurements were supported by ERA.Net RUS Plus Plasmon Electrolight and FWO funding (RFBR No 18-53-76006 ERA). Fluorescence studies were supported by the Council under the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (Grant MD-3847.2019.3). The NMR spectroscopic measurements were carried out in the Laboratory of Magnetic Tomography and Spectroscopy, Faculty of Fundamental Medicine of Moscow State University. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.269 |
|
| |
Call Number |
UA @ admin @ c:irua:168952 |
Serial |
6570 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C. |
|
| |
Title |
Modeling the physicochemical properties of natural deep eutectic solvents : a review |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
| |
Volume |
13 |
Issue |
15 |
Pages |
3789-3804 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE) |
|
| |
Abstract |
Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000541499100001 |
Publication Date |
2020-05-07 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
8.4 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 8.4; 2020 IF: 7.226 |
|
| |
Call Number |
UA @ admin @ c:irua:168851 |
Serial |
6770 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Payne, L.M.; Albrecht, W.; Langbein, W.; Borri, P. |
|
| |
Title |
The optical nanosizer – quantitative size and shape analysis of individual nanoparticles by high-throughput widefield extinction microscopy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
| |
Volume |
|
Issue |
|
Pages |
|
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Nanoparticles are widely utilised for a range of applications, from catalysis to medicine, requiring accurate knowledge of their size and shape. Current techniques for particle characterisation are either not very accurate or time consuming and expensive. Here we demonstrate a rapid and quantitative method for particle analysis based on measuring the polarisation-resolved optical extinction cross-section of hundreds of individual nanoparticles using wide-field microscopy, and determining the particle size and shape from the optical properties. We show measurements on three samples consisting of nominally spherical gold nanoparticles of 20 nm and 30 nm diameter, and gold nanorods of 30 nm length and 10 nm diameter. Nanoparticle sizes and shapes in three dimensions are deduced from the measured optical cross-sections at different wavelengths and light polarisation, by solving the inverse problem, using an ellipsoid model of the particle polarisability in the dipole limit. The sensitivity of the method depends on the experimental noise and the choice of wavelengths. We show an uncertainty down to about 1 nm in mean diameter, and 10% in aspect ratio when using two or three color channels, for a noise of about 50 nm<sup>2</sup>in the measured cross-section. The results are in good agreement with transmission electron microscopy, both 2D projection and tomography, of the same sample batches. Owing to its combination of experimental simplicity, ease of access to statistics over many particles, accuracy, and geometrical particle characterisation in 3D, this “optical nanosizer” method has the potential to become the technique of choice for quality control in next-generation particle manufacturing. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000558928800022 |
Publication Date |
2020-07-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
This work was supported by a Welsh Government Life Sciences Bridging Fund (grant LSBF/R6-005) and by the UK EPSRC (grant no. EP/I005072/1 and EP/M028313/1). PB acknowledges the Royal Society for her Wolfson research merit award (grant WM140077). The authors acknowledge funding from the European Commission (Grant EUSMI E191000350). WA acknowledges an Individual Fellowship from the Marie Sklodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant 797153, SOPMEN), and Sara Bals for supporting the STEM measurements. The bright-field TEM was performed by Thomas Davies at Cardiff University. We acknowledge Attilio Zilli for helpful discussions and contributions in calculating the relative field strengths in the illumination and finite-element simulation of cross-sections shown in the ESI.† We acknowledge Iestyn Pope for technical support of the optical equipment. |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
|
| |
Call Number |
UA @ lucian @c:irua:170485 |
Serial |
6397 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Agrawal, H.; Patra, B.K.; Altantzis, T.; De Backer, A.; Garnett, E.C. |
|
| |
Title |
Quantifying Strain and Dislocation Density at Nanocube Interfaces after Assembly and Epitaxy |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acs Applied Materials & Interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
|
| |
Volume |
12 |
Issue |
7 |
Pages |
8788-8794 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
|
| |
Abstract |
Nanoparticle self-assembly and epitaxy are utilized extensively to make 1D and 2D structures with complex shapes. High-resolution transmission electron microscopy (HRTEM) has shown that single-crystalline interfaces can form, but little is known about the strain and dislocations at these interfaces. Such information is critically important for applications: drastically reducing
dislocation density was the key breakthrough enabling widespread implementation of light-emitting diodes, while strain engineering has been fundamental to modern high-performance transistors, solar cells, and thermoelectrics. In this work, the interfacial defect and strain formation after selfassembly and room temperature epitaxy of 7 nm Pd nanocubes capped with polyvinylpyrrolidone (PVP) is examined. It is observed that, during ligand removal, the cubes move over large distances on the substrate, leading to both spontaneous self-assembly and epitaxy to form single crystals. Subsequently, atomically resolved images are used to quantify the strain and dislocation density at the epitaxial interfaces between cubes with different lateral and angular misorientations. It is shown that dislocation- and strain-free interfaces form when the nanocubes align parallel to each other. Angular misalignment between adjacent cubes does not necessarily lead to grain boundaries but does cause dislocations, with higher densities associated with larger rotations. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000515214300101 |
Publication Date |
2020-02-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
9.5 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
Fonds Wetenschappelijk Onderzoek; H2020 Research Infrastructures, 731019 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 14846 ; The work at AMOLF is part of the research program of the “Nederlandse Organisatie voor Wetenschappelijk Onderzoek” (NWO). This work was supported by the NWO VIDI grant (project no. 14846). The authors would like to thank Reinout Jaarsma and Dr. Sven Askes for helping with the XPS measurements. A.D.B. acknowledges a postdoctoral grant from the research foundation Flanders (FWO). The authors acknowledge financial support from the European Commission under the Horizon 2020 Programme by means of the grant agreement no. 731019 EUSMI. |
Approved |
Most recent IF: 9.5; 2020 IF: 7.504 |
|
| |
Call Number |
EMAT @ emat @c:irua:167770 |
Serial |
6398 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Zhao, Z.X.; Ma, X.; Cao, S.; Li, Y.Y.; Zeng, C.Y.; Wang, D.X.; Yao, X.; Deng, Z.J.; Zhang, X.P. |
|
| |
Title |
Identification of nano-width variants in a fully monoclinic martensitic Ni50Ti50 alloy by scanning electron microscope-based transmission Kikuchi diffraction and improved groupoid structure approach |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Materials Letters |
Abbreviated Journal |
Mater Lett |
|
| |
Volume |
281 |
Issue |
|
Pages |
128624 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Nano-width martensite plates in a fully martensitic Ni50Ti50 alloy are indexed successfully by using the off-axis transmission Kikuchi diffraction in scanning electron microscope (i.e., SEM-based TKD). The data obtained by SEM-TKD are effectively interpreted using an improved approach based on the framework of the theoretical groupoid structure method, where the equivalent variants transformed from the monoclinic variants are introduced to calculate all theoretical axis/angle pairs of rotation, and to formulate a complete list of source martensite to target martensite pairs. Consequently, B19' monoclinic martensite variants in NiTi alloys are identified unambiguously, by using numerical comparison between the experimental and theoretical rotation components, without the reference of retained parent phase. (C) 2020 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000581134200033 |
Publication Date |
2020-09-07 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0167-577x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
; This work was supported by National Natural Science Foundation of China under Grant Nos. 51571092 and 51401081, and Guangdong Provincial Natural Science Foundation under Grant Nos. 2018B0303110012 and 2017A030313323. ; |
Approved |
Most recent IF: 3; 2020 IF: 2.572 |
|
| |
Call Number |
UA @ admin @ c:irua:173509 |
Serial |
6540 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Attri, P.; Park, J.-H.; De Backer, J.; Kim, M.; Yun, J.-H.; Heo, Y.; Dewilde, S.; Shiratani, M.; Choi, E.H.; Lee, W.; Bogaerts, A. |
|
| |
Title |
Structural modification of NADPH oxidase activator (Noxa 1) by oxidative stress: An experimental and computational study |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
International Journal Of Biological Macromolecules |
Abbreviated Journal |
Int J Biol Macromol |
|
| |
Volume |
163 |
Issue |
|
Pages |
2405-2414 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
NADPH oxidases 1 (NOX1) derived reactive oxygen species (ROS) play an important role in the progression of cancer through signaling pathways. Therefore, in this paper, we demonstrate the effect of cold atmospheric plasma (CAP) on the structural changes of Noxa1 SH3 protein, one of the regulatory subunits of NOX1. For this purpose, firstly we purified the Noxa1 SH3 protein and analyzed the structure using X-ray crystallography, and subsequently, we treated the protein with two types of CAP reactors such as pulsed dielectric barrier discharge (DBD) and Soft Jet for different time intervals. The structural deformation of Noxa1 SH3 protein was analyzed by various experimental methods (circular dichroism, fluorescence, and NMR spectroscopy) and by MD simulations. Additionally, we demonstrate the effect of CAP (DBD and Soft Jet) on the viability and expression of NOX1 in A375 cancer cells. Our results are useful to understand the structural modification/oxidation occur in protein due to reactive oxygen and nitrogen (RONS) species generated by CAP. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000579839600233 |
Publication Date |
2020-09-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0141-8130 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
8.2 |
Times cited |
|
Open Access |
|
|
| |
Notes |
European Marie Skłodowska-Curie Individual Fellowship, 743546 ; JSPS, 20K14454 ; National Research Foundation of Korea, 2019M3A9F6021810 NRF-2017M3A9F6029753 NRF-2019M3E5D6063903 NRF-2016R1A6A3A04010213 ; Brain Korea 21; MSIT, NRF-2016K1A4A3914113 ; Hercules Foundation; Flemish Government; UA; We gratefully acknowledge the European Marie SkłodowskaCurie Individual Fellowship “Anticancer-PAM” within Horizon 2020 (grant number 743546). This work was also supported by JSPS-KAKENHI grant number 20K14454. Additionally, work was supported by several grants (2019M3A9F6021810, NRF2017M3A9F6029753, NRF-2019M3E5D6063903 to W. Lee), Basic Science Research Program (NRF-2016R1A6A3A04010213 to J.H. Yun) through the National Research Foundation of Korea and in part by the Brain Korea 21 (BK21) PLUS program (J.H.P.). EHC is thankful to National Research Foundation (NRF) of Korea, funded by the Korea government (MSIT) under the grant number (NRF2016K1A4A3914113). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. |
Approved |
Most recent IF: 8.2; 2020 IF: 3.671 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:172451 |
Serial |
6419 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
|
| |
Title |
First-principles exploration of superconductivity in MXenes |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
| |
Volume |
12 |
Issue |
|
Pages |
17354-17361 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000563481700017 |
Publication Date |
2020-08-07 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
; This work is supported by The Scientific and Technological Research Council of Turkey (TUBITAK) under the contract number COST-118F187, the Air Force Office of Scientific Research under award number FA9550-19-1-7048, by Research Foundation-Flanders (FWO) and the University of Antwerp (BOF). The collaboration was fostered by COST action NANOCOHYBRI (CA16218). Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. J. B. acknowledges support of a postdoctoral fellowship of the FWO. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
|
| |
Call Number |
UA @ admin @ c:irua:171988 |
Serial |
6521 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Geerlings, N.M.J.; Karman, C.; Trashin, S.; As, K.S.; Kienhuis, M.V.M.; Hidalgo-Martinez, S.; Vasquez-Cardenas, D.; Boschker, H.T.S.; De Wael, K.; Middelburg, J.J.; Polerecky, L.; Meysman, F.J.R. |
|
| |
Title |
Division of labor and growth during electrical cooperation in multicellular cable bacteria |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Proceedings Of The National Academy Of Sciences Of The United States Of America |
Abbreviated Journal |
P Natl Acad Sci Usa |
|
| |
Volume |
117 |
Issue |
10 |
Pages |
5478-5485 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
Multicellularity is a key evolutionary innovation, leading to coordinated activity and resource sharing among cells, which generally occurs via the physical exchange of chemical compounds. However, filamentous cable bacteria display a unique metabolism in which redox transformations in distant cells are coupled via long-distance electron transport rather than an exchange of chemicals. This challenges our understanding of organismal functioning, as the link among electron transfer, metabolism, energy conservation, and filament growth in cable bacteria remains enigmatic. Here, we show that cells within individual filaments of cable bacteria display a remarkable dichotomy in biosynthesis that coincides with redox zonation. Nanoscale secondary ion mass spectrometry combined with 13 C (bicarbonate and propionate) and 15 N-ammonia isotope labeling reveals that cells performing sulfide oxidation in deeper anoxic horizons have a high assimilation rate, whereas cells performing oxygen reduction in the oxic zone show very little or no label uptake. Accordingly, oxygen reduction appears to merely function as a mechanism to quickly dispense of electrons with little to no energy conservation, while biosynthesis and growth are restricted to sulfide-respiring cells. Still, cells can immediately switch roles when redox conditions change, and show no differentiation, which suggests that the “community service” performed by the cells in the oxic zone is only temporary. Overall, our data reveal a division of labor and electrical cooperation among cells that has not been seen previously in multicellular organisms. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000519530400054 |
Publication Date |
2020-02-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0027-8424; 1091-6490 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
11.1 |
Times cited |
6 |
Open Access |
|
|
| |
Notes |
; We thank Arnold van Dijk for helping with the GasBench isotope ratio mass spectrometry analysis. N.M.J.G. is the recipient of a Ph.D. scholarship for teachers from the Netherlands Organisation for Scientific Research (NWO) in the Netherlands (grant 023.005.049). K.S.A. received financial support from the Olaf Schuiling fund. F.J.R.M. was financially supported by the Research Foundation Flanders (FWO) via grant G043119N, and the Netherlands Organization for Scientific Research (VICI grant 016.VICI.170.072). J.J.M. was supported by the Ministry of Education via the Netherlands Earth System Science Centre. The NanoSIMS facility was partly supported by an NWO large infrastructure subsidy to J.J.M. (175.010.2009.011). ; |
Approved |
Most recent IF: 11.1; 2020 IF: 9.661 |
|
| |
Call Number |
UA @ admin @ c:irua:166452 |
Serial |
6487 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H. |
|
| |
Title |
Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
| |
Volume |
508 |
Issue |
|
Pages |
144937-6 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000516818700040 |
Publication Date |
2019-12-24 |
|
| |
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 |
10 |
Open Access |
|
|
| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
|
| |
Call Number |
UA @ admin @ c:irua:168595 |
Serial |
6652 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bacaksiz, C.; Yagmurcukardes, M.; Peeters, F.M.; Milošević, M.V. |
|
| |
Title |
Hematite at its thinnest limit |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
7 |
Issue |
2 |
Pages |
025029 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Motivated by the recent synthesis of two-dimensional alpha-Fe2O3 (Balan et al 2018 Nat. Nanotechnol. 13 602), we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer alpha-Fe2O3 compared to bulk, by ab initio and Monte-Carlo simulations. We reveal how monolayer alpha-Fe2O3 (hematene) can be distinguished from the few-layer structures, and how they all differ from bulk through observable Raman spectra. The optical spectra exhibit gradual shift of the prominent peak to higher energy, as well as additional features at lower energy when alpha-Fe2O3 is thinned down to a monolayer. Both optical and electronic properties have strong spin asymmetry, meaning that lower-energy optical and electronic activities are allowed for the single-spin state. Finally, our considerations of magnetic properties reveal that 2D hematite has anti-ferromagnetic ground state for all thicknesses, but the critical temperature for Morin transition increases with decreasing sample thickness. On all accounts, the link to available experimental data is made, and further measurements are prompted. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000537341000002 |
Publication Date |
2020-01-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
5.5 |
Times cited |
12 |
Open Access |
|
|
| |
Notes |
; This work was supported by Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by Flemish Supercomputer Center(VSC), and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Part of this work was also supported by FLAG-ERA project TRANS-2D-TMD and TOPBOF-UAntwerp. MY was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 5.5; 2020 IF: 6.937 |
|
| |
Call Number |
UA @ admin @ c:irua:170301 |
Serial |
6533 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bafekry, A.; Obeid, M.; Nguyen, C.; Bagheri Tagani, M.; Ghergherehchi, M. |
|
| |
Title |
Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
|
| |
Volume |
8 |
Issue |
26 |
Pages |
13248-13260 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000546391600032 |
Publication Date |
2020-05-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
11.9 |
Times cited |
20 |
Open Access |
|
|
| |
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MSIT) (NRF-2017R1A2B2011989) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.05. ; |
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
|
| |
Call Number |
UA @ admin @ c:irua:169755 |
Serial |
6529 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bafekry, A.; Akgenc, B.; Ghergherehchi, M.; Peeters, F.M. |
|
| |
Title |
Strain and electric field tuning of semi-metallic character WCrCO₂ MXenes with dual narrow band gap |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
| |
Volume |
32 |
Issue |
35 |
Pages |
355504-355508 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field using density functional theory. WCrC and WCrCO2 monolayers are found to be dynamically stable. WCrC is metallic and WCrCO2 display semi-metallic character with narrow band gap, which can be controlled by strain engineering and electric field. WCrCO2 monolayer exhibits a dual band gap which is preserved in the presence of an electric field. The band gap of WCrCO2 monolayer increases under uniaxial strain while it becomes metallic under tensile strain, resulting in an exotic 2D double semi-metallic behavior. Our results demonstrate that WCrCO2 is a new platform for the study of novel physical properties in two-dimensional Dirac materials and which may provide new opportunities to realize high-speed low-dissipation devices. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000539375800001 |
Publication Date |
2020-04-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.7 |
Times cited |
45 |
Open Access |
|
|
| |
Notes |
; This work was supported by the National Research Foundation of Korea(NRF) Grant funded by the Korea government(MSIT)(NRF-2017R1A2B2011989). In addition, this work was supported by the Flemish Science Foundation (FW0-Vl). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
|
| |
Call Number |
UA @ admin @ c:irua:169756 |
Serial |
6616 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Cerruti, M.; Stevens, B.; Ebrahimi, S.; Alloul, A.; Vlaeminck, S.E.; Weissbrodt, D.G. |
|
| |
Title |
Enrichment and aggregation of purple non-sulfur bacteria in a mixed-culture sequencing-batch photobioreactor for biological nutrient removal from wastewater |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Frontiers in Bioengineering and Biotechnology |
Abbreviated Journal |
|
|
| |
Volume |
8 |
Issue |
|
Pages |
557234 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Mixed-culture biotechnologies are widely used to capture nutrients from wastewater. Purple non-sulfur bacteria (PNSB), a guild of anoxygenic photomixotrophic organisms, rise interest for their ability to directly assimilate nutrients in the biomass. One challenge targets the aggregation and accumulation of PNSB biomass to separate it from the treated water. Our aim was to enrich and produce a concentrated, fast-settling PNSB biomass with high nutrient removal capacity in a 1.5-L, stirred-tank, anaerobic sequencing-batch photobioreactor (SBR). PNSB were rapidly enriched after inoculation with activated sludge at 0.1 gVSS L–1 in a first batch of 24 h under continuous irradiance of infrared (IR) light (>700 nm) at 375 W m–2, with Rhodobacter reaching 54% of amplicon sequencing read counts. SBR operations with decreasing hydraulic retention times (48 to 16 h, i.e., 1–3 cycles d–1) and increasing volumetric organic loading rates (0.2–1.3 kg COD d–1 m–3) stimulated biomass aggregation, settling, and accumulation in the system, reaching as high as 3.8 g VSS L–1. The sludge retention time (SRT) increased freely from 2.5 to 11 days. Acetate, ammonium, and orthophosphate were removed up to 96% at a rate of 1.1 kg COD d–1 m–3, 77% at 113 g N d–1 m–3, and 73% at 15 g P d–1 m–3, respectively, with COD:N:P assimilation ratio of 100:6.7:0.9 m/m/m. SBR regime shifts sequentially selected for Rhodobacter (90%) under shorter SRT and non-limiting concentration of acetate during reaction phases, for Rhodopseudomonas (70%) under longer SRT and acetate limitation during reaction, and Blastochloris (10%) under higher biomass concentrations, underlying competition for substrate and photons in the PNSB guild. With SBR operations we produced a fast-settling biomass, highly (>90%) enriched in PNSB. A high nutrient removal was achieved by biomass assimilation, reaching the European nutrient discharge limits. We opened further insights on the microbial ecology of PNSB-based processes for water resource recovery. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000603626100001 |
Publication Date |
2021-06-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2296-4185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
5.7 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 5.7; 2020 IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:174085 |
Serial |
7921 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Marimuthu, P.; Razzokov, J.; Eshonqulov, G. |
|
| |
Title |
Disruption of conserved polar interactions causes a sequential release of Bim mutants from the canonical binding groove of Mcl1 |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
International Journal Of Biological Macromolecules |
Abbreviated Journal |
Int J Biol Macromol |
|
| |
Volume |
158 |
Issue |
|
Pages |
364-374 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Mcl1 is an important anti-apoptotic member of the Bcl2 family proteins that are upregulated in several cancer malignancies. The canonical binding groove (CBG) located at the surface of Mcl1 exhibits a critical role in binding partners selectively via the BH3-domain of pro-apoptotic Bcl2 family members that trigger the downregulation of Mcl1 function. There are several crystal structures of point-mutated pro-apoptotic Bim peptides in complex with Mcl1. However, the mechanistic effects of such point-mutations towards peptide binding and complex stability still remain unexplored. Here, the effects of the reported point mutations in Bim peptides and their binding mechanisms to Mcl1 were computationally evaluated using atomistic-level steered molecular dynamics (SMD) simulations. A range of external-forces and constant-velocities were applied to the Bim peptides to uncover the mechanistic basis of peptide dissociation from the CBG of Mcl1. Although the peptides showed similarities in their dissociation pathways, the peak rupture forces varied significantly. According to simulations results, the disruption of the conserved polar contacts at the complex interface causes a sequential release of the peptides from the CBG of Mcl1. Overall, the results obtained from the current study may provide valuable insights for the development of novel anti-cancer peptide-inhibitors that can downregulate Mcl1’s function. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000564486400010 |
Publication Date |
2020-05-03 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0141-8130 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
8.2 |
Times cited |
|
Open Access |
|
|
| |
Notes |
P.M. gratefully acknowledges the Sigrid Jusélius Foundation, Joe, Pentti and Tor Borg Memorial Fund for computational and laboratory infrastructure, the Bioinformatics infrastructure facility supported by Biocenter Finland, CSC-IT Center for Science (Project: 2000461) for the high performance computational facility; Prof. Outi Salo-Ahen, SBL, Pharmacy, Åbo Akademi University and Prof. Olli Pentikäinen, MedChem, University of Turku for valuable discussion; Dr. Jukka Lehtonen for the IT support; and specially thanks Prof. Mark Johnson, SBL, Åbo Akademi University, for providing the lab facility. |
Approved |
Most recent IF: 8.2; 2020 IF: 3.671 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:169231 |
Serial |
6365 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Marimuthu, P.; Razzokov, J.; Singaravelu, K.; Bogaerts, A. |
|
| |
Title |
Predicted Hotspot Residues Involved in Allosteric Signal Transmission in Pro-Apoptotic Peptide—Mcl1 Complexes |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Biomolecules |
Abbreviated Journal |
Biomolecules |
|
| |
Volume |
10 |
Issue |
8 |
Pages |
1114 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Mcl1 is a primary member of the Bcl–2 family—anti–apoptotic proteins (AAP)—that is overexpressed in several cancer pathologies. The apoptotic regulation is mediated through the binding of pro-apoptotic peptides (PAPs) (e.g., Bak and Bid) at the canonical hydrophobic binding groove (CBG) of Mcl1. Although all PAPs form amphipathic α-helices, their amino acid sequences vary to different degree. This sequence variation exhibits a central role in the binding partner selectivity towards different AAPs. Thus, constructing a novel peptide or small organic molecule with the ability to mimic the natural regulatory process of PAP is essential to inhibit various AAPs. Previously reported experimental binding free energies (BFEs) were utilized in the current investigation aimed to understand the mechanistic basis of different PAPs targeted to mMcl1. Molecular dynamics (MD) simulations used to estimate BFEs between mMcl1—PAP complexes using Molecular Mechanics-Generalized Born Solvent Accessible (MMGBSA) approach with multiple parameters. Predicted BFE values showed an excellent agreement with the experiment (R2 = 0.92). The van–der Waals (ΔGvdw) and electrostatic (ΔGele) energy terms found to be the main energy components that drive heterodimerization of mMcl1—PAP complexes. Finally, the dynamic network analysis predicted the allosteric signal transmission pathway involves more favorable energy contributing residues. In total, the results obtained from the current investigation may provide valuable insights for the synthesis of a novel peptide or small organic inhibitor targeting Mcl1. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000578895600001 |
Publication Date |
2020-07-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2218-273X |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
P.M. gratefully acknowledges the use of the bioinformatics infrastructure facility supported by Biocenter Finland and the CSC-IT Center for Science (Project: 2000461) for the computational facility; Jukka Lehtonen for the IT support; Mark Johnson (SBL) Åbo Akademi University for providing the lab support and Outi Salo-Ahen (Pharmacy) Åbo Akademi University and Olli T. Pentikäinen (Institute of Biomedicine) University of Turku, for their valuable support and discussion. |
Approved |
Most recent IF: NA |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:170486 |
Serial |
6396 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Li, J.; Zhu, W.; Dong, H.; Yang, Z.; Zhang, P.; Qiang, Z. |
|
| |
Title |
Impact of carrier on ammonia and organics removal from zero-discharge marine recirculating aquaculture system with sequencing batch biofilm reactor (SBBR) |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Environmental Science And Pollution Research |
Abbreviated Journal |
Environ Sci Pollut R |
|
| |
Volume |
27 |
Issue |
28 |
Pages |
34614-34623 |
|
| |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Marine recirculating aquaculture system (MRAS) is an effective technology that provides sustainable farming of food fish globally. However, dissolved organics material (chemical oxygen demand, COD) and especially ammonia are produced from uneaten feed and metabolic wastes of fish. To purify the MRAS water, this study adopted a sequencing biofilm batch reactor (SBBR) and comparatively investigated the performances of four different carriers on ammonia and COD removal. Results indicated that the NH4+-N removal rates were 0.045 +/- 0.05, 0.065 +/- 0.008, 0.089 +/- 0.005, and 0.093 +/- 0.003 kg/(m(3)center dot d), and the COD removal rates were 0.019 +/- 0.010, 0.213 +/- 0.010, 0.255 +/- 0.015, and 0.322 +/- 0.010 kg/(m(3)center dot d) in the SBBRs packed with porous plastic, bamboo ring, maifan stone, and ceramsite carriers, respectively. Among the four carriers, ceramsite exhibited the best performance for both NH4+-N (80%) and COD (33%) removal after the SBBR reached the steady-state operation conditions. For all carriers studied, the NH4+-N removal kinetics could be well simulated by the first-order model, and the NH4+-N and COD removal rates were logarithmically correlated with the carrier's specific surface area. Due to its high ammonia removal, stable performance and easy operation, the ceramsite-packed SBBR is feasible for MRAS water treatment. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000565020300005 |
Publication Date |
2019-04-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0944-1344; 1614-7499 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
5.8 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 5.8; 2020 IF: 2.741 |
|
| |
Call Number |
UA @ admin @ c:irua:171932 |
Serial |
6542 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bourgeois, L.; Zhang, Y.; Zhang, Z.; Chen, Y.; Medhekar, N., V |
|
| |
Title |
Transforming solid-state precipitates via excess vacancies |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
|
| |
Volume |
11 |
Issue |
1 |
Pages |
1248 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Many phase transformations associated with solid-state precipitation look structurally simple, yet, inexplicably, take place with great difficulty. A classic case of difficult phase transformations is the nucleation of strengthening precipitates in high-strength lightweight aluminium alloys. Here, using a combination of atomic-scale imaging, simulations and classical nucleation theory calculations, we investigate the nucleation of the strengthening phase theta' onto a template structure in the aluminium-copper alloy system. We show that this transformation can be promoted in samples exhibiting at least one nanoscale dimension, with extremely high nucleation rates for the strengthening phase as well as for an unexpected phase. This template-directed solid-state nucleation pathway is enabled by the large influx of surface vacancies that results from heating a nanoscale solid. Template-directed nucleation is replicated in a bulk alloy as well as under electron irradiation, implying that this difficult transformation can be facilitated under the general condition of sustained excess vacancy concentrations. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000549162600025 |
Publication Date |
2020-03-06 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
16.6 |
Times cited |
5 |
Open Access |
OpenAccess |
|
| |
Notes |
; The authors are indebted to Matthew Weyland for his expert advice on aberrationcorrected scanning transmission electron microscopy. L.B. would like to acknowledge initial discussions with B.C. Muddle and J.F. Nie many years ago regarding the possible thermodynamic role of vacancies in solid-state precipitation. The authors acknowledge funding from the Australian Research Council (LE0454166, LE110100223), the Victorian State Government and Monash University for instrumentation, and use of the facilities within the Monash Centre for Electron Microscopy. The authors thank Flame Burgmann, Dougal McCulloch and Edwin Mayes for access to and assistance at the Microscopy and Microanalysis Facility at RMIT University. L.B. and N.M. acknowledge the financial support of the Australian Research Council (DP150100558). Authors also gratefully acknowledge the computational support from MonARCH, MASSIVE and the National Computing Infrastructure and Pawsey Supercomputing Centre. ZZ and YZ are thankful to Monash University for a Monash Graduate Scholarship, a Monash International Postgraduate Research Scholarship. Z.Z. is grateful for a Monash Centre for Electron Microscopy Postgraduate Scholarship. The authors are grateful to Anita Hill for advice. ; |
Approved |
Most recent IF: 16.6; 2020 IF: 12.124 |
|
| |
Call Number |
UA @ admin @ c:irua:170797 |
Serial |
6635 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Shi, P.; Ratkowsky, D.A.; Gielis, J. |
|
| |
Title |
The generalized Gielis geometric equation and its application |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Symmetry-Basel |
Abbreviated Journal |
Symmetry-Basel |
|
| |
Volume |
12 |
Issue |
4 |
Pages |
645-10 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Many natural shapes exhibit surprising symmetry and can be described by the Gielis equation, which has several classical geometric equations (for example, the circle, ellipse and superellipse) as special cases. However, the original Gielis equation cannot reflect some diverse shapes due to limitations of its power-law hypothesis. In the present study, we propose a generalized version by introducing a link function. Thus, the original Gielis equation can be deemed to be a special case of the generalized Gielis equation (GGE) with a power-law link function. The link function can be based on the morphological features of different objects so that the GGE is more flexible in fitting the data of the shape than its original version. The GGE is shown to be valid in depicting the shapes of some starfish and plant leaves. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000540222200156 |
Publication Date |
2020-04-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2073-8994 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.7 |
Times cited |
4 |
Open Access |
|
|
| |
Notes |
; This research was funded by the Jiangsu Government Scholarship for Overseas Studies (grant number: JS-2018-038). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 1.457 |
|
| |
Call Number |
UA @ admin @ c:irua:168141 |
Serial |
6526 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Huang, W.; Li, Y.; Niklas, K.J.; Gielis, J.; Ding, Y.; Cao, L.; Shi, P. |
|
| |
Title |
A superellipse with deformation and its application in describing the cross-sectional shapes of a square bamboo |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Symmetry-Basel |
Abbreviated Journal |
Symmetry-Basel |
|
| |
Volume |
12 |
Issue |
12 |
Pages |
2073 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
Many cross-sectional shapes of plants have been found to approximate a superellipse rather than an ellipse. Square bamboos, belonging to the genus Chimonobambusa (Poaceae), are a group of plants with round-edged square-like culm cross sections. The initial application of superellipses to model these culm cross sections has focused on Chimonobambusa quadrangularis (Franceschi) Makino. However, there is a need for large scale empirical data to confirm this hypothesis. In this study, approximately 750 cross sections from 30 culms of C. utilis were scanned to obtain cross-sectional boundary coordinates. A superellipse exhibits a centrosymmetry, but in nature the cross sections of culms usually deviate from a standard circle, ellipse, or superellipse because of the influences of the environment and terrain, resulting in different bending and torsion forces during growth. Thus, more natural cross-sectional shapes appear to have the form of a deformed superellipse. The superellipse equation with a deformation parameter (SEDP) was used to fit boundary data. We find that the cross-sectional shapes (including outer and inner rings) of C. utilis can be well described by SEDP. The adjusted root-mean-square error of SEDP is smaller than that of the superellipse equation without a deformation parameter. A major finding is that the cross-sectional shapes can be divided into two types of superellipse curves: hyperellipses and hypoellipses, even for cross sections from the same culm. There are two proportional relationships between ring area and the product of ring length and width for both the outer and inner rings. The proportionality coefficients are significantly different, as a consequence of the two different superellipse types (i.e., hyperellipses and hypoellipses). The difference in the proportionality coefficients between hyperellipses and hypoellipses for outer rings is greater than that for inner rings. This work informs our understanding and quantifying of the longitudinal deformation of plant stems for future studies to assess the influences of the environment on stem development. This work is also informative for understanding the deviation of natural shapes from a strict rotational symmetry. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000602546300001 |
Publication Date |
2020-12-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2073-8994 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.7; 2020 IF: 1.457 |
|
| |
Call Number |
UA @ admin @ c:irua:174472 |
Serial |
8622 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Litzius, K.; Leliaert, J.; Bassirian, P.; Rodrigues, D.; Kromin, S.; Lemesh, I.; Zazvorka, J.; Lee, K.-J.; Mulkers, J.; Kerber, N.; Heinze, D.; Keil, N.; Reeve, R.M.; Weigand, M.; Van Waeyenberge, B.; Schuetz, G.; Everschor-Sitte, K.; Beach, G.S.D.; Klaeui, M. |
|
| |
Title |
The role of temperature and drive current in skyrmion dynamics |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nature Electronics |
Abbreviated Journal |
|
|
| |
Volume |
3 |
Issue |
1 |
Pages |
30-36 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Magnetic skyrmions are topologically stabilized nanoscale spin structures that could be of use in the development of future spintronic devices. When a skyrmion is driven by an electric current it propagates at an angle relative to the flow of current-known as the skyrmion Hall angle (SkHA)-that is a function of the drive current. This drive dependence, as well as thermal effects due to Joule heating, could be used to tailor skyrmion trajectories, but are not well understood. Here we report a study of skyrmion dynamics as a function of temperature and drive amplitude. We find that the skyrmion velocity depends strongly on temperature, while the SkHA does not and instead evolves differently in the low- and high-drive regimes. In particular, the maximum skyrmion velocity in ferromagnetic devices is limited by a mechanism based on skyrmion surface tension and deformation (where the skyrmion transitions into a stripe). Our mechanism provides a complete description of the SkHA in ferromagnetic multilayers across the full range of drive strengths, illustrating that skyrmion trajectories can be engineered for device applications. An analysis of skyrmion dynamics at different temperatures and electric drive currents is used to develop a complete description of the skyrmion Hall angle in ferromagnetic multilayers from the creep to the flow regime and illustrates that skyrmion trajectories can be engineered for device applications. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000510860800012 |
Publication Date |
2020-01-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
11 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:167863 |
Serial |
6625 |
|
| Permanent link to this record |
