| Records |
| Author |
Ghorbanfekr, H.; Behler, J.; Peeters, F.M. |
| Title |
Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
| Volume |
11 |
Issue |
17 |
Pages |
7363-7370 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract  |
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. |
| 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 |
000569375400061 |
Publication Date |
2020-08-10 |
| 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 |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.7 |
Times cited |
35 |
Open Access |
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| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
| Call Number |
UA @ admin @ c:irua:171996 |
Serial |
6546 |
| Permanent link to this record |
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| Author |
Vodolazov, D.Y.; Elmuradov, A.; Peeters, F.M. |
| Title |
Critical currents of the phase slip process in the presence of electromagnetic radiation : rectification for time asymmetric ac signal |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
72 |
Issue |
13 |
Pages |
134509-7 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We studied theoretically the effect of time symmetric and asymmetric electromagnetic (e.m.) radiation on the phase-slip process in superconducting wires in the regime where there is no stimulation of superconductivity. We found that for large amplitudes j(ac) of the symmetric ac signal the value of the lower critical current j(c1)(j(ac)) at which the voltage vanishes in the sample oscillates as a function of j(ac). The amplitude of these oscillations decays with increasing power of the ac signal, and we explain it either by the existence of a maximal current j(c3) beyond which no phase slips can be created or by a weak heat removal from the sample. Applying an asymmetric in time signal (with zero dc current) we show that it may lead to a finite voltage in the system (i.e., ratchet effect). At high enough frequencies the rectified voltage is directly proportional to the frequency of the applied e.m. radiation. These properties resemble in many aspects the behavior of a Josephson junction under e.m. radiation. The differences are mainly connected to the effect of the transport current on the magnitude of the order parameter. |
| 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 |
000231564400132 |
Publication Date |
2005-08-09 |
| 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 |
| Impact Factor |
3.836 |
Times cited |
35 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
| Call Number |
UA @ lucian @ c:irua:102721 |
Serial |
543 |
| Permanent link to this record |
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| Author |
Coghe, F.; Tirry, W.; Rabet, L.; Schryvers, D.; Van Houtte, P. |
| Title |
Importance of twinning in static and dynamic compression of a Ti-6Al-4V titanium alloy with an equiaxed microstructure |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Materials science and engineering: part A: structural materials: properties, microstructure and processing |
Abbreviated Journal |
Mat Sci Eng A-Struct |
| Volume |
537 |
Issue |
|
Pages |
1-10 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Whereas deformation twinning is known to be an important deformation mechanism for hexagonal materials like magnesium and pure titanium, so far almost no literature exists on the twinning behaviour of the Ti-6Al-4V alloy. In this work it was shown that the activation of twinning as a deformation mechanism could have a pronounced effect on the mechanical behaviour of the Ti-6Al-4V alloy. This effect is even more pronounced under dynamic loading conditions. Transmission electron microscopy showed that only the {1 0 1 2}{1 0 1 1} tensile twin system was activated under certain loading conditions. Light-optical microscopy and electron backscatter diffraction data were afterwards used to experimentally determine the twin fractions. The importance of twinning for the texture evolution was also studied. It was shown that even small twin fractions can lead to distinct texture features, especially due to the discrete reorientation of the c-axes. The experimental results were compared to simulated results that were obtained with a viscoplastic self-consistent crystal plasticity code, after experimental validation that twinning can be reliably modelled as a unidirectional slip system. Although good agreement was obtained for the experimental and simulated stress-strain curves, the simulated results concerning twinning correlated well only on a qualitative basis as the simulated twin fractions were systematically higher than the experimental fractions. This seems to strengthen the hypothesis made by other research groups that complete grains might reorient by twinning. (C) 2011 Elsevier B.V. All rights reserved. |
| 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 |
000301473300001 |
Publication Date |
2011-12-21 |
| 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 |
0921-5093; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.094 |
Times cited |
35 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 3.094; 2012 IF: 2.108 |
| Call Number |
UA @ lucian @ c:irua:97818 |
Serial |
1565 |
| Permanent link to this record |
