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Author |
Rakesh Roshan, S.C.; Yedukondalu, N.; Pandey, T.; Kunduru, L.; Muthaiah, R.; Rajaboina, R.K.; Ehm, L.; Parise, J.B. |
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Title  |
Effect of atomic mass contrast on lattice thermal conductivity : a case study for alkali halides and alkaline-earth chalcogenides |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
ACS applied electronic materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
11 |
Pages |
5852-5863 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Lattice thermal conductivity (kappa(L)) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882-896), anomalous kappa(L) trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative kappa(L) reveal that low-lying optical phonon modes significantly boost kappa(L) alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances kappa(L). Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in kappa(L) for both AHs and AECs. To further explore the role of atomic mass contrast in kappa(L), the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in kappa(L). This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to kappa(L) and its implications on scattering rates by either enhancing or suppressing kappa(L). These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low kappa(L) values, respectively. |
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Wos |
001096792500001 |
Publication Date |
2023-10-26 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2637-6113 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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no |
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Call Number |
UA @ admin @ c:irua:201198 |
Serial |
9026 |
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Author |
Govaerts, K.; Park, K.; De Beule, C.; Partoens, B.; Lamoen, D. |
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Title |
Effect of Bi bilayers on the topological states of Bi2Se3 : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
90 |
Issue |
15 |
Pages |
155124 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000343773200001 |
Publication Date |
2014-10-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
30 |
Open Access |
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Notes |
; We gratefully acknowledge financial support from the Research Foundation – Flanders (FWO-Vlaanderen). K.G. thanks the University of Antwerp for a Ph.D. fellowship. C.D.B. is an aspirant of the Flemish Science Foundation. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules Foundation and the Flemish Government (EWI Department). K.P. was supported by U.S. National Science Foundation Grant No. DMR-1206354. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:119527 |
Serial |
800 |
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Author |
Malkov, I., V; Krivetskii, V.V.; Potemkin, D., I; Zadesenets, A., V; Batuk, M.M.; Hadermann, J.; Marikutsa, A., V; Rumyantseva, M.N.; Gas'kov, A.M. |
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Title |
Effect of Bimetallic Pd/Pt Clusters on the Sensing Properties of Nanocrystalline SnO2 in the Detection of CO |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Russian journal of inorganic chemistry |
Abbreviated Journal |
Russ J Inorg Chem+ |
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Volume |
63 |
Issue |
8 |
Pages |
1007-1011 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Nanocrystalline tin dioxide modified by Pd and Pt clusters or by bimetallic PdPt nanoparticles was synthesized. Distribution of the modifers on the SnO2 surface was studied by high-resolution transmission electron microscopy and energy dispersive X-ray microanalysis with element distribution mapping. It was shown that the Pd/Pt ratio in bimetallic particles varies over a broad range and does not depend on the particle diameter. The effect of platinum metals on the reducibility of nanocrystalline SnO2 by hydrogen was determined. The sensing properties of the resulting materials towards 6.7 ppm CO in air were estimated in situ by electrical conductivity measurements. The sensor response of SnO2 modified with bimetallic PdPt particles was a superposition of the signals of samples with Pt and Pd clusters. |
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Corporate Author |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000442749500003 |
Publication Date |
2018-08-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0036-0236 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.787 |
Times cited |
3 |
Open Access |
Not_Open_Access |
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Notes |
; This work was supported by the ERA.Net RUS Plus program (project 096 FONSENS, RFBR grant 16-53-76001). ; |
Approved |
Most recent IF: 0.787 |
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Call Number |
UA @ lucian @ c:irua:153752 |
Serial |
5092 |
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Author |
Buffière, M.; Zaghi, A.E.; Lenaers, N.; Batuk, M.; Khelifi, S.; Drijkoningen, J.; Hamon, J.; Stesmans, A.; Kepa, J.; Afanas’ev, V.V.; Hadermann, J.; D’Haen, J.; Manca, J.; Vleugels, J.; Meuris, M.; Poortmans, J.; |
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Title |
Effect of binder content in Cu-In-Se precursor ink on the physical and electrical properties of printed CuInSe2 solar cells |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
118 |
Issue |
47 |
Pages |
27201-27209 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Printed chalcopyrite thin films have attracted considerable attention in recent years due to their potential in the high-throughput production of photovoltaic devices. To improve the homogeneity of printed CuInSe2 (CISe) layers, chemical additives such as binder can be added to the precursor ink. In this contribution, we investigate the influence of the dicyandiamide (DCDA) content, used as a binder in the precursor ink, on the physical and electrical properties of printed CISe solar cells. It is shown that the use of the binder leads to a dense absorber, composed of large CISe grains close to the surface, while the bulk of the layer consists of CISe crystallites embedded in a CuxS particle based matrix, resulting from the limited sintering of the precursor in this region. The expected additional carbon contamination of the CISe layer due to the addition of the binder appears to be limited, and the optical properties of the CISe layer are similar to the reference sample without additive. The electrical characterization of the corresponding CISe/CdS solar cells shows a degradation of the efficiency of the devices, due to a modification in the predominant recombination mechanisms and a limitation of the space charge region width when using the binder; both effects could be explained by the inhomogeneity of the bulk of the CISe absorber and high defect density at the CISe/CuxS-based matrix interface. |
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Corporate Author |
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Place of Publication |
Washington, D.C. |
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Wos |
000345722400003 |
Publication Date |
2014-11-06 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
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Call Number |
UA @ lucian @ c:irua:121332 |
Serial |
801 |
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Author |
Mulkers, J.; Hals, K.M.D.; Leliaert, J.; Milošević, M.V.; Van Waeyenberge, B.; Everschor-Sitte, K. |
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Title |
Effect of boundary-induced chirality on magnetic textures in thin films |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
98 |
Issue |
6 |
Pages |
064429 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In the quest for miniaturizing magnetic devices, the effects of boundaries and surfaces become increasingly important. Here we show how the recently predicted boundary-induced Dzyaloshinskii-Moriya interaction (DMI) affects the magnetization of ferromagnetic films with a C-infinity v symmetry and a perpendicular magnetic anisotropy. For an otherwise uniformly magnetized film, we find a surface twist when the magnetization in the bulk is canted by an in-plane external field. This twist at the surfaces caused by the boundary-induced DMI differs from the common canting caused by internal DMI observed at the edges of a chiral magnet. Furthermore, we find that the surface twist due to the boundary-induced DMI strongly affects the width of the domain wall at the surfaces. We also find that the skyrmion radius increases in the depth of the film, with the average size of the skyrmion increasing with boundary-induced DMI. This increase suggests that the boundary-induced DMI contributes to the stability of the skyrmion. |
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Corporate Author |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000443394600004 |
Publication Date |
2018-08-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
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Notes |
; The authors thank Matthias Sitte and Andre Thiaville for fruitful discussions. This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vlaanderen) through Project No. G098917N and the German Research Foundation (DFG) under the Project No. EV 196/2-1. J.L. is supported by the Ghent University Special Research Fund with a BOF postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:153706UA @ admin @ c:irua:153706 |
Serial |
5093 |
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Author |
Liu, Y.-X.; Zhang, Q.-Z.; Liu, J.; Song, Y.-H.; Bogaerts, A.; Wang, Y.-N. |
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Title |
Effect of bulk electric field reversal on the bounce resonance heating in dual-frequency capacitively coupled electronegative plasmas |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
101 |
Issue |
11 |
Pages |
114101 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The electron bounce resonance heating (BRH) in dual-frequency capacitively coupled plasmas operated in oxygen and argon has been studied by different experimental methods. In comparison with the electropositive argon discharge, the BRH in an electronegative discharge occurs at larger electrode gaps. Kinetic particle simulations reveal that in the oxygen discharge, the bulk electric field becomes quite strong and is out of phase with the sheath field. Therefore, it retards the resonant electrons when traversing the bulk, resulting in a suppressed BRH. This effect becomes more pronounced at lower high-frequency power, when the discharge mode changes from electropositive to electronegative. |
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American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000309329300094 |
Publication Date |
2012-09-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
26 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
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Call Number |
UA @ lucian @ c:irua:100637 |
Serial |
802 |
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Author |
Zhang, F.; Batuk, M.; Hadermann, J.; Manfredi, G.; Mariën, A.; Vanmeensel, K.; Inokoshi, M.; Van Meerbeek, B.; Naert, I.; Vleugels, J. |
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Title |
Effect of cation dopant radius on the hydrothermal stability of tetragonal zirconia: Grain boundary segregation and oxygen vacancy annihilation |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Acta materialia |
Abbreviated Journal |
Acta Mater |
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Volume |
106 |
Issue |
106 |
Pages |
48-58 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The hydrothermal aging stability of 3Y-TZP-xM2O3 (M = La, Nd, Sc) was investigated as a function of 0.02–5 mol% M2O3 dopant content and correlated to the overall phase content, t-ZrO2 lattice parameters, grain size distribution, grain boundary chemistry and ionic conductivity.
The increased aging stability with increasing Sc2O3 content and the optimum content of 0.4–0.6 mol% Nd2O3 or 0.2–0.4 mol% La2O3, resulting in the highest aging resistance, could be directly related to the constituent phases and the lattice parameters of the remaining tetragonal zirconia.
At low M2O3 dopant contents ≤0.4 mol%, the different aging behavior of tetragonal zirconia was attributed to the defect structure of the zirconia grain boundary which was influenced by the dopant cation radius. It was observed that the grain boundary ionic resistivity and the aging resistance followed the same trend: La3+ > Nd3+ > Al3+ > Sc3+, proving that hydrothermal aging is driven by the diffusion of water-derived mobile species through the oxygen vacancies. Accordingly, we elucidated the underlying mechanism by which a larger trivalent cation segregating at the zirconia grain boundary resulted in a higher aging resistance. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000371650300006 |
Publication Date |
2016-01-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-6454 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.301 |
Times cited |
37 |
Open Access |
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Notes |
The authors acknowledge the Research Fund of KU Leuven under project 0T/10/052 and the Fund for Scientific Research Flanders (FWO-Vlaanderen) under grant G.0431.10N. F. Zhang thanks the Research Fund of KU Leuven for her post-doctoral fellowship (PDM/15/153). |
Approved |
Most recent IF: 5.301 |
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Call Number |
c:irua:132435 |
Serial |
4076 |
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Author |
Batuk, D.; Batuk, M.; Morozov, V.A.; Meert, K.W.; Smet, P.F.; Poelman, D.; Abakumov, A.M.; Hadermann, J. |
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Title |
Effect of cation vacancies on the crystal structure and luminescent properties of Ca(0.85-1.5x)Gd(x)Eu(0.1)_(0.05+0.5x)WO(4) (0<x<0.567) scheelite-based red phosphors |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of alloys and compounds |
Abbreviated Journal |
J Alloy Compd |
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Volume |
706 |
Issue |
706 |
Pages |
358-369 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The Ca0.85-1.5xGdxEu0.1_0.05-0.5xWO4 (0 < x < 0.567) series of cation-deficient scheelites is investigated to unveil the influence of the cation vacancies on the crystal structure and luminescent properties. The concentration of the vacancies is varied by the heterovalent substitution of Gd3+ for Ca2+, keeping the concentration of the Eu3+ luminescent centers constant in all compounds of the series. The crystal structure of the materials is studied using a combination of transmission electron microscopy and synchrotron X-ray powder diffraction. At low vacancy concentration (x = 0.1, 0.2), cations and cation vacancies are randomly distributed in the structure, and the materials preserve the I41/a symmetry of the parent scheelite structure [x = 0.1: a = 5.25151(1) Å, c = 11.39479(2) Å; x = 0.2: a = 5.25042(1) Å, c = 11.41335(2) Å]. At higher concentration, the cation-vacancy ordering gives rise to incommensurately modulated structures. The x = 0.3 structure has a (3 + 2)D tetragonal symmetry [superspace group I41/a(a,b,0)00(-b,a,0)00, a = 5.24700(1) Å, c = 11.45514(3) Å, q1 = 0.51637(14)a* + 0.80761(13)b*, q2 = -0.80761a* + 0.51637b*]. At x = 0.4, the scheelite basic cell undergoes a monoclinic distortion with the formation of the (3 + 1)D structure [superspace group I2/b(a,b,0)00, a = 5.23757(1) Å, b = 5.25035(1) Å, c = 11.45750(2) Å, g = 90.5120(2) o, q = 0.54206(8)a* + 0.79330(8)b*]. In both structures, the antiphase Ca and (Gd,Eu) occupancy modulations indicate that the ordering between the A cations and vacancies also induces partial Ca/(Gd,Eu) cation ordering. Further increase of the Gd3þ content up to x = 0.567 leads to the formation of a monoclinic phase (space group C2/c) with the Eu2/3WO4-type structure. Despite the difference in the cation-vacancy ordering patterns, all materials in the series demonstrate very similar quantum efficiency and luminescence decay lifetimes. However, the difference in the local coordination environment of the A cation species noticeably affects the line width and the multiplet splitting of the 4f6-4f6 transitions. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000397997300045 |
Publication Date |
2017-02-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-8388 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.133 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
This research was supported by FWO (Flanders Research Foundation, project G039211N). V.A.M. is grateful for financial support of the Russian Foundation for Basic Research (Grant 15-03-07741).We are grateful to the ESRF for granting the beamtime at the ID22 beamline and to Andy Fitch for the support during the experiment. |
Approved |
Most recent IF: 3.133 |
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Call Number |
EMAT @ emat @ c:irua:142367 |
Serial |
4581 |
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Author |
Potapov, P.L.; Jorissen, K.; Schryvers, D.; Lamoen, D. |
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Title |
Effect of charge transfer on EELS integrated cross sections in Mn and Ti oxides |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
70 |
Issue |
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Pages |
045106,1-10 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000223053300016 |
Publication Date |
2004-07-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
28 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
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Call Number |
UA @ lucian @ c:irua:47333 |
Serial |
803 |
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| Permanent link to this record |
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Author |
Berdiyorov, G.R.; Khalilov, U.; Hamoudi, H.; Neyts, E.C. |
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Title |
Effect of chemical modification on electronic transport properties of carbyne |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Computational Electronics |
Abbreviated Journal |
J Comput Electron |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000617664900001 |
Publication Date |
2021-02-13 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1569-8025 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.526 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
Computational resources were provided by the research computing facilities of Qatar Environment and Energy Research Institute. Calculations are also conducted using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. U. Khalilov gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1315N. |
Approved |
Most recent IF: 1.526 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:176169 |
Serial |
6708 |
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| Permanent link to this record |
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Author |
Papageorgiou, D.G.; Filippousi, M.; Pavlidou, E.; Chrissafis, K.; Van Tendeloo, G.; Bikiaris, D. |
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| |
Title |
Effect of clay modification on structureproperty relationships and thermal degradation kinetics of \beta-polypropylene/clay composite materials |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of thermal analysis and calorimetry |
Abbreviated Journal |
J Therm Anal Calorim |
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| |
Volume |
122 |
Issue |
122 |
Pages |
393-406 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The influence of neat and organically modified montmorillonite on the structureproperty relationships of a β-nucleated polypropylene matrix has been thoroughly investigated. High-angle annular dark field scanning transmission electron microscopy revealed that the organic modification of clay facilitated the dispersion of the clay, while X-ray diffractograms showed the α-nucleating effect of the clays on the β-nucleated matrix. The results from tensile tests showed that the organic modification of MMT affected profoundly only the tensile strength at yield and at break. The effect of the organic modification of the clay on the thermal stability of the composites was finally evaluated by thermogravimetric analysis, where the samples filled with oMMT decomposed faster than the ones filled with neat MMT, due to the decomposition of the organic salts that were initially used for the modification of MMT. A kinetics study of the thermal degradation of the composites was also performed, in order to export additional conclusions on the activation energy of the samples. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
S.l. |
Editor |
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Language |
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Wos |
000361431200042 |
Publication Date |
2015-04-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1388-6150;1588-2926; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.953 |
Times cited |
7 |
Open Access |
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Notes |
262348 Esmi |
Approved |
Most recent IF: 1.953; 2015 IF: 2.042 |
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Call Number |
c:irua:127492 |
Serial |
805 |
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| Permanent link to this record |
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Author |
Golovachev, I.B.; Mychinko, M.Y.; Volkova, N.E.; Gavrilova, L.Y.; Raveau, B.; Maignan, A.; Cherepanov, V.A. |
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Title |
Effect of cobalt content on the properties of quintuple perovskites Sm₂Ba₃Fe₅-xCoxO₁₅-δ |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
301 |
Issue |
|
Pages |
122324 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Quintuple perovskites Sm2Ba3Fe5-xCoxO15-delta = 0.5, 1.0 and 1.5) have been prepared by glycerin-nitrate tech- nique in air. The phase purity was confirmed by XRD. Partial substitution of Co for Fe decreases the oxygen content and thus the mean oxidation state of 3d-metals. It also slightly decreases the thermal expansion coefficient of oxides. Positive value of the Seebeck coefficient confirmed p-type conductivity, though the thermopower decreases as the Co content increases. The temperature dependence of electrical conductivity reveals a maximum at 550-750 degrees C. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000684543700028 |
Publication Date |
2021-06-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.299 |
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Call Number |
UA @ admin @ c:irua:181656 |
Serial |
6864 |
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| Permanent link to this record |
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Author |
Tkachenko, D.V.; Misko, V.R.; Peeters, F.M. |
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Title |
Effect of correlated noise on quasi-one-dimensional diffusion |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
82 |
Issue |
5 |
Pages |
051102-051102,5 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Single-file diffusion (SFD) of an infinite one-dimensional chain of interacting particles has a long-time mean-square displacement ∝t1/2, independent of the type of interparticle repulsive interaction. This behavior is also observed in finite-size chains, although only for certain intervals of time t depending on the chain length L, followed by the ∝t for t→∞, as we demonstrate for a closed circular chain of diffusing interacting particles. Here, we show that spatial correlation of noise slows down SFD and can result, depending on the amount of correlated noise, in either subdiffusive behavior ∝tα, where 0<α<1/2, or even in a total suppression of diffusion (in the limit N→∞). Spatial correlation can explain the subdiffusive behavior in recent SFD experiments in circular channels. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000283710100001 |
Publication Date |
2010-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
11 |
Open Access |
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Notes |
; We acknowledge discussions with M. Saint-Jean. This work was supported by the “Odysseus” program of the Flemish Government and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 2.366; 2010 IF: 2.352 |
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Call Number |
UA @ lucian @ c:irua:85799 |
Serial |
806 |
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| Permanent link to this record |
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Author |
Berdiyorov, G.R.; Madjet, M.E.; El-Mellouhi, F.; Peeters, F.M. |
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Title |
Effect of crystal structure on the electronic transport properties of the organometallic perovskite CH3NH3PbI3 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Solar energy materials and solar cells
T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO |
Abbreviated Journal |
Sol Energ Mat Sol C |
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Volume |
148 |
Issue |
148 |
Pages |
60-66 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (< 160 K) and high (> 330 K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra. (C) 2015 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Elsevier science bv |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000371944500011 |
Publication Date |
2015-11-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0248 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.784 |
Times cited |
16 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.784 |
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Call Number |
UA @ lucian @ c:irua:133151 |
Serial |
4163 |
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Author |
Ghasemitarei, M.; Privat-Maldonado, A.; Yusupov, M.; Rahnama, S.; Bogaerts, A.; Ejtehadi, M.R. |
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Title |
Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Chemical Information And Modeling |
Abbreviated Journal |
J Chem Inf Model |
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Volume |
62 |
Issue |
1 |
Pages |
129-141 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000740019000001 |
Publication Date |
2022-01-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1549-9596 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.6 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. |
Approved |
Most recent IF: 5.6 |
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Call Number |
PLASMANT @ plasmant @c:irua:185485 |
Serial |
7050 |
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Author |
Amin-Ahmadi, B.; Idrissi, H.; Galceran, M.; Colla, M.S.; Raskin, J.P.; Pardoen, T.; Godet, S.; Schryvers, D. |
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Title |
Effect of deposition rate on the microstructure of electron beam evaporated nanocrystalline palladium thin films |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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Volume |
539 |
Issue |
|
Pages |
145-150 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The influence of the deposition rate on the formation of growth twins in nanocrystalline Pd films deposited by electron beam evaporation is investigated using transmission electron microscopy. Statistical measurements prove that twin boundary (TB) density and volume fraction of grains containing twins increase with increasing deposition rate. A clear increase of the dislocation density was observed for the highest deposition rate of 5 Å/s, caused by the increase of the internal stress building up during deposition. Based on crystallographic orientation indexation using transmission electron microscopy, it can be concluded that a {111} crystallographic texture increases with increasing deposition rate even though the {101} crystallographic texture remains dominant. Most of the TBs are fully coherent without any residual dislocations. However, for the highest deposition rate (5 Å/s), the coherency of the TBs decreases significantly as a result of the interaction of lattice dislocations emitted during deposition with the growth TBs. The analysis of the grain boundary character of different Pd films shows that an increasing fraction of high angle grain boundaries with misorientation angles around 5565° leads to a higher potential for twin formation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000321111100025 |
Publication Date |
2013-05-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0040-6090; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.879 |
Times cited |
13 |
Open Access |
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Notes |
Fwo |
Approved |
Most recent IF: 1.879; 2013 IF: 1.867 |
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Call Number |
UA @ lucian @ c:irua:109268 |
Serial |
807 |
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| Permanent link to this record |
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Author |
Hu, J.; Zhao, J.; Wang, D.; Li, X.; Zhang, D.; Xu, Q.; Peng, L.; Yang, Q.; Zeng, G. |
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Title |
Effect of diclofenac on the production of volatile fatty acids from anaerobic fermentation of waste activated sludge |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Bioresource technology |
Abbreviated Journal |
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Volume |
254 |
Issue |
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Pages |
7-15 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In this study, the impact of diclofenac (DCF), an antiinflammatory drug being extensively used in human health care and veterinary treatment, on the production of volatile fatty acids (VFAs) from anaerobic fermentation of waste activated sludge (WAS) was investigated for the first time. Experimental results showed that when DCF concentration increased from 2.5 to 25 mg/kg total suspended solid (TSS), the maximum production of VFAs increased from 599 to 1113 mg COD/L, but further increase of DCF to 47.5 mg/kg TSS decreased VFAs yield to 896 mg COD/L. The mechanism investigation revealed that DCF had no effect on the hydrolysis process, promoted the process of acidogenesis, acetogenesis, and homoacetogenesis, but severely inhibited methanogenesis, leading to the accumulation of VFAs. Microbial community analysis showed that the addition of DCF could promote the relative abundance of VFAs (especially acetic acid) producers, which was well consistent with the results obtained above. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000426436100002 |
Publication Date |
2018-01-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0960-8524 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
|
Approved |
no |
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Call Number |
UA @ admin @ c:irua:149849 |
Serial |
7837 |
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Author |
Roy, P.; Torun, E.; de Groot, R.A. |
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Title |
Effect of doping and elastic properties in (Mn,Fe)2(Si,P) |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
094110 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000372712100001 |
Publication Date |
2016-03-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
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Notes |
; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:133192 |
Serial |
4164 |
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| Permanent link to this record |
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Author |
Jia, W.-Z.; Zhang, Q.-Z.; Wang, X.-F.; Song, Y.-H.; Zhang, Y.-Y.; Wang, Y.-N. |
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Title |
Effect of dust particle size on the plasma characteristics in a radio frequency capacitively coupled silane plasma |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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| |
Volume |
52 |
Issue |
1 |
Pages |
015206 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Compared with dust-free plasmas, the existence of dust particles in plasmas may greatly influence the plasma properties. such as the plasma density, electron temperature, sheath properties, electron energy distribution function (EEDF) as well as the heating mechanism. In this work, a 1D hybrid fluid/MC model has been developed to investigate the interaction between dust and plasma in a low-pressure silane discharge sustained in a radio frequency capacitively coupled plasma, in which we assume spherical dust particles with a given radius are generated by taking the sum of the production rate of Si2H4- and Si2H5- as the nucleation rate. From our simulation, the plasma may experience definite perturbation by dust particles with a certain radius (more than 50nm) with an increase in electron temperature first, which further induces a rapid rise in the positive and negative ion densities. Then, the densities begin to decline due to the gradual lack of sufficient seed electrons. In addition, as the dust radius increases, the high energy tails of the EEDFs will be enhanced for discharge maintenance, accompanied by a decline in the population of low-energy electrons in comparison with those of pristine plasma. Furthermore, an obvious bulk heating is observed apart from the a-mode and local field reversal heating. This may contribute to the enhanced bulk electric field (also called the drift field) as a result of electron depletion via the dust. In addition, large-sized dust particles that accumulate near the sheaths tend to form two stable density peaks with their positions largely influenced by the time-averaged sheath thickness. A detailed study of the effects of the external parameters, including pressure, voltage and frequency, on the spatial distribution of dust particles is also conducted. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000448423800002 |
Publication Date |
2018-10-02 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.588 |
|
| |
Call Number |
UA @ admin @ c:irua:155361 |
Serial |
5271 |
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| Permanent link to this record |
| |
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| |
|
Author |
Berdiyorov, G.R.; Peeters, F.M.; Hamoudi, H. |
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| |
Title |
Effect of edge groups on the electronic transport properties of tetrapodal diazatriptycene molecule |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
141 |
Issue |
|
Pages |
115212-115216 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We conduct ballistic transport calculations to study the electronic transport properties of diazatriptycene molecule which can be self-assembled on metallic surfaces with uniform coverage and upright orientation of the functional head group. Due to its structural asymmetry, the molecule shows a clear current rectification, where the level of the rectification depends on the nature of the head group. For example, current rectification can be increased by more than a factor of 2 by anchoring the molecules to the electrode by CN functional group or introducing insulating CH2 group between the thiol end group and the adjacent phenyl ring. Our findings show the possibility of creating self-assembled monolayer of DAT molecules with controlled electronic transport properties through functionalization of the head group. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000806548600006 |
Publication Date |
2022-03-04 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1386-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.3 |
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| |
Call Number |
UA @ admin @ c:irua:189041 |
Serial |
7147 |
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| Permanent link to this record |
| |
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| |
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Author |
Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. |
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| |
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 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000640620400003 |
Publication Date |
2021-04-15 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
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 |
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| Permanent link to this record |
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| |
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Author |
Neyts, E.C.; Bal, K.M. |
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| |
Title |
Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
| |
Volume |
14 |
Issue |
6 |
Pages |
e1600158 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma-catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this process. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Weinheim |
Editor |
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| |
Language |
|
Wos |
000403699900013 |
Publication Date |
2016-11-08 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.846 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.846 |
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| |
Call Number |
UA @ lucian @ c:irua:144210 |
Serial |
4647 |
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| Permanent link to this record |
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| |
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Author |
Matnazarova, S.; Khalilov, U.; Yusupov, M. |
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| |
Title |
Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Molecular simulation |
Abbreviated Journal |
|
|
| |
Volume |
49 |
Issue |
17 |
Pages |
1575-1581 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Carbon nanotubes (CNTs) have been successfully used in biomedicine, including cancer therapy, due to their unique physico-chemical properties. Because pristine CNTs exhibit hydrophobic behaviour, they can have a cytotoxic effect on cells, which limits their practical use in biomedicine. The toxicity of CNTs can be reduced by adding water-soluble functional radicals to their surface, i.e. by increasing their hydrophilicity. Another possibility for increasing the hydrophilicity of CNTs is probably filling them with endohedral metal atoms, which has not yet been studied. Thus, in this study, we use computer simulations to investigate the combined effect of endohedral nickel atoms and functional groups on the hydrophilicity of CNTs. Our simulation results show that the introduction of endohedral nickel atoms into CNTs increases their binding energy with functional groups. We also find that the addition of functional groups to the surface of CNT, along with filling it with endohedral nickel atoms, leads to an increase in the dipole moment of the CNT as well as its interaction energy with water, thereby increasing the hydrophilicity of the CNT and, consequently, its solubility in water. This, in turn, can lead to a decrease in CNT toxicity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001059544800001 |
Publication Date |
2023-09-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0892-7022 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:199261 |
Serial |
9027 |
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| Permanent link to this record |
| |
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| |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
Effect of grain boundary on the buckling of graphene nanoribbons |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
100 |
Issue |
10 |
Pages |
101905-101905,4 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We consider the buckling transition of two kinds of grain boundaries with special symmetry. When graphene contains a large angle grain boundary with theta = 21.8 degrees, the buckling strains are larger than those of perfect graphene when the ribbons with free (supported) boundary condition are subjected to compressive tension parallel (perpendicular) to the grain boundary. This is opposite for the results of theta = 32.2 degrees. The shape of the deformations of the buckled graphene nanoribbons depends on the boundary conditions, the presence of the particular used grain boundaries, and the direction of applied in-plane compressive tension. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692573] |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000301655500021 |
Publication Date |
2012-03-06 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
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| |
Call Number |
UA @ lucian @ c:irua:97794 |
Serial |
809 |
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| Permanent link to this record |
| |
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| |
|
Author |
Jacobs, K.; van Daele, B.; Leys, M.; Moerman, I.; Van Tendeloo, G. |
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| |
Title |
Effect of growth interrupt and growth rate on MOVPE-grown InGaN/GaN MQW structures |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Journal of crystal growth |
Abbreviated Journal |
J Cryst Growth |
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| |
Volume |
248 |
Issue |
|
Pages |
498-502 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000180446900091 |
Publication Date |
2002-12-28 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-0248; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.751 |
Times cited |
14 |
Open Access |
|
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| |
Notes |
was dubbel; dubbel eruit gehaald |
Approved |
Most recent IF: 1.751; 2003 IF: 1.414 |
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| |
Call Number |
UA @ lucian @ c:irua:54785 |
Serial |
810 |
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| Permanent link to this record |
| |
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| |
|
Author |
Berdiyorov, G.R.; El-Mellouhi, F.; Madjet, M.E.; Alharbi, F.H.; Peeters, F.M.; Kais, S. |
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Title |
Effect of halide-mixing on the electronic transport properties of organometallic perovskites |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Solar energy materials and solar cells
T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO |
Abbreviated Journal |
Sol Energ Mat Sol C |
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| |
Volume |
148 |
Issue |
148 |
Pages |
2-10 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples. (C) 2015 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Elsevier science bv |
Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000371944500002 |
Publication Date |
2015-12-18 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0927-0248 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.784 |
Times cited |
23 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 4.784 |
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| |
Call Number |
UA @ lucian @ c:irua:133150 |
Serial |
4165 |
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| Permanent link to this record |
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| |
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Author |
Berdiyorov, G.R.; Peeters, F.M.; Hamoudi, H. |
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Title |
Effect of halogenation on the electronic transport properties of aromatic and alkanethiolate molecules |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
144 |
Issue |
|
Pages |
115428-6 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Quantum transport calculations are conducted using nonequilibrium Green's functional formalism to study the effect of halogenation on the electronic transport properties of aromatic S-(C6H5)(2)X and alkanethiolate S-(CH2)(11)X molecules (with X = H, F, Cl, Br, or I) sandwiched between gold electrodes. In terms of conductance, both molecules show the same dependence on the halogen terminal groups despite their different electronic nature. For example, fluorination results in a reduction of the current by almost an order of magnitude, whereas iodine substitution leads to larger current as compared to the reference system (i.e. hydrogen termination). Regarding the asymmetry in the current-voltage characteristics, halogenation reduces the rectification level for the aromatic molecule with the smallest asymmetry for iodine termination. However, in the case of alkanethiolate molecule, halogen substitution increases the current rectification except for fluorination. A physical explanation of these results is obtained from the analysis of the behavior of the density of states, transmission spectra and transmission eigenstates. These findings are of practical importance in exploring the potential of halogenation for creating functional molecular self-assemblies on metallic substrates. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000857051700007 |
Publication Date |
2022-07-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1386-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.3 |
|
| |
Call Number |
UA @ admin @ c:irua:191500 |
Serial |
7148 |
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| Permanent link to this record |
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| |
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Author |
Yusupov, M.; Wende, K.; Kupsch, S.; Neyts, E.C.; Reuter, S.; Bogaerts, A. |
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| |
Title |
Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
7 |
Issue |
7 |
Pages |
5761 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulations are validated by experiments using a cold atmospheric plasma as external ROS source. We found that plasma treatment leads to a slight initial rise in membrane rigidity, followed by a strong and persistent increase in fluidity, indicating a drop in lipid order. The latter is also revealed by our simulations. This study is important for cancer treatment by therapies producing (extracellular) ROS, such as plasma treatment. These ROS will interact with the cell membrane, first oxidizing the head groups, followed by the lipid tails. A drop in lipid order might allow them to penetrate into the cell interior (e.g., through pores created due to oxidation of the lipid tails) and cause intracellular oxidative damage, eventually leading to cell death. This work in general elucidates the underlying mechanisms of ROS interaction with the cell membrane at the atomic level. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000405746500072 |
Publication Date |
2017-07-12 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.259 |
Times cited |
27 |
Open Access |
OpenAccess |
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| |
Notes |
M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216 N. 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. S.R. and S.K. acknowledge funding by the BMBF (FKZ: 03Z2DN12). S.R. acknowledges funding by the Ministry of Education, Science and Culture of the State of Mecklenburg-Vorpommern (AU 15001). The authors thank M. Hammer for the support and discussion in the biophysical studies and J. Van der Paal for the interesting discussions. |
Approved |
Most recent IF: 4.259 |
|
| |
Call Number |
PLASMANT @ plasmant @ c:irua:144627 |
Serial |
4630 |
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| Permanent link to this record |
| |
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| |
|
Author |
Kuznetsov, A.S.; Cuong, N.T.; Tikhomirov, V.K.; Jivanescu, M.; Stesmans, A.; Chibotaru, L.F.; Velázquez, J.J.; Rodríguez, V.D.; Kirilenko, D.; Van Tendeloo, G.; Moshchalkov, V.V. |
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| |
Title |
Effect of heat-treatment on luminescence and structure of Ag nanoclusters doped oxyfluoride glasses and implication for fiber drawing |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Optical materials |
Abbreviated Journal |
Opt Mater |
|
| |
Volume |
34 |
Issue |
4 |
Pages |
616-621 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The effect of heat treatment on the structure and luminescence of Ag nanoclusters doped oxyfluoride glasses was studied and the implication for drawing the corresponding fibers doped with luminescent Ag nanoclusters has been proposed. The heat treatment results, first, in condensation of the Ag nanoclusters into larger Ag nanoparticles and loss of Ag luminescence, and further heat treatment results in precipitation of a luminescent-loss nano- and microcrystalline Ag phases onto the surface of the glass. Thus, the oxyfluoride fiber doped with luminescent Ag nanoclusters was pulled from the viscous glass melt and its attenuation loss was 0.19 dB/cm in the red part of the spectrum; i.e. near to the maximum of Ag nanoclusters luminescence band. The nucleation centers for the Ag nanoclusters in oxyfluoride glasses have been suggested to be the fluorine vacancies and their nanoclusters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000300124500006 |
Publication Date |
2011-10-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-3467; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.238 |
Times cited |
25 |
Open Access |
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Notes |
Methusalem |
Approved |
Most recent IF: 2.238; 2012 IF: 1.918 |
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Call Number |
UA @ lucian @ c:irua:93632 |
Serial |
811 |
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| Permanent link to this record |
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Author |
Bogaerts, A.; Grozeva, M. |
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Title |
Effect of helium/argon gas ratio in a He-Ar-Cu+ IR hollow-cathode discharge laser : modeling study and comparison with experiments |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Applied physics B : lasers and optics |
Abbreviated Journal |
Appl Phys B-Lasers O |
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Volume |
76 |
Issue |
3 |
Pages |
299-306 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The He-Ar-Cu+ IR laser operates in a hollow-cathode discharge, typically in a mixture of helium with a few-% Ar. The population inversion of the Cu+ ion levels, responsible for laser action, is attributed to asymmetric charge transfer between He+ ions and sputtered Cu atoms. The Ar gas is added to promote sputtering of the Cu cathode. In this paper, a hybrid modeling network consisting of several different models for the various plasma species present in a He-Ar-Cu hollow-cathode discharge is applied to investigate the effect of Ar concentration in the gas mixture on the discharge behavior, and to find the optimum He/Ar gas ratio for laser operation. It is found that the densities of electrons, Ar+ ions, Ar-m* metastable atoms, sputtered Cu atoms and Cu+ ions increase upon the addition of more Ar gas, whereas the densities of He+ ions, He-2(+) ions and He-m* metastable atoms drop considerably. The product of the calculated Cu atom and He+ ion densities, which determines the production rate of the upper laser levels, and hence probably also the laser output power, is found to reach a maximum around 1-5% Ar addition. This calculation result is compared to experimental measurements, and reasonable agreement has been reached. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000182758000017 |
Publication Date |
2004-03-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0946-2171;1432-0649; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.696 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.696; 2003 IF: 2.012 |
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Call Number |
UA @ lucian @ c:irua:104125 |
Serial |
812 |
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| Permanent link to this record |
