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Records |
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Author |
Bals, S.; Van Aert, S.; Van Tendeloo, G.; van Dyck, D.; Avila-Brande, D. |
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Title |
Statistical estimation of oxygen atomic positions eith sub Ångstrom precision from exit wave reconstruction |
Type |
A3 Journal article |
|
Year |
2005 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
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Volume |
11 |
Issue |
S |
Pages |
556-557 |
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Keywords |
A3 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
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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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Place of Publication |
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Wos |
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Publication Date |
0000-00-00 |
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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 |
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ISBN |
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Additional Links |
UA library 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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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:54881 |
Serial |
3155 |
Permanent link to this record |
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Author |
Bals, S.; Van Aert, S.; Van Tendeloo, G.; Avila-Brande, D. |
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Title |
Statistical estimation of atomic positions from exit wave reconstruction with a precision in the picometer range |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
96 |
Issue |
9 |
Pages |
096106,1-4 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The local structure of Bi4W2/3Mn1/3O8Cl is determined using quantitative transmission electron microscopy. The electron exit wave, which is closely related to the projected crystal potential, is reconstructed and used as a starting point for statistical parameter estimation. This method allows us to refine all atomic positions on a local scale, including those of the light atoms, with a precision in the picometer range. Using this method one is no longer restricted to the information limit of the electron microscope. Our results are in good agreement with x-ray powder diffraction data demonstrating the reliability of the method. Moreover, it will be shown that local effects can be interpreted using this approach. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000235905700042 |
Publication Date |
2006-03-10 |
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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 |
0031-9007;1079-7114; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
69 |
Open Access |
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Notes |
Fwo; Iap V |
Approved |
Most recent IF: 8.462; 2006 IF: 7.072 |
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Call Number |
UA @ lucian @ c:irua:56977 |
Serial |
3154 |
Permanent link to this record |
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Author |
Bals, S.; Van Aert, S.; Van Tendeloo, G. |
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Title |
High resolution electron tomography |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Current opinion in solid state and materials science |
Abbreviated Journal |
Curr Opin Solid St M |
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Volume |
17 |
Issue |
3 |
Pages |
107-114 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Reaching atomic resolution in 3D has been the ultimate goal in the field of electron tomography for many years. Significant progress, both on the theoretical as well as the experimental side has recently resulted in several exciting examples demonstrating the ability to visualise atoms in 3D. In this paper, we will review the different steps that have pushed the resolution in 3D to the atomic level. A broad range of methodologies and practical examples together with their impact on materials science will be discussed. Finally, we will provide an outlook and will describe future challenges in the field of high resolution electron tomography. |
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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 |
London |
Editor |
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Language |
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Wos |
000323869800003 |
Publication Date |
2013-03-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-0286; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.938 |
Times cited |
24 |
Open Access |
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Notes |
Fwo; 312483 Esteem; Countatoms; |
Approved |
Most recent IF: 6.938; 2013 IF: 7.167 |
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Call Number |
UA @ lucian @ c:irua:109454 |
Serial |
1457 |
Permanent link to this record |
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Author |
Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yuecelen, E.; Lievens, P.; Van Tendeloo, G. |
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Title |
Atomic scale dynamics of ultrasmall germanium clusters |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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Volume |
3 |
Issue |
897 |
Pages |
897 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure. |
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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 |
000306099900024 |
Publication Date |
2012-06-12 |
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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 |
2041-1723; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
90 |
Open Access |
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Notes |
Fwo; Iap; Iwt |
Approved |
Most recent IF: 12.124; 2012 IF: 10.015 |
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Call Number |
UA @ lucian @ c:irua:100340 |
Serial |
183 |
Permanent link to this record |
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Author |
Bals, S.; Tirry, W.; Geurts, R.; Yang, Z.; Schryvers, D. |
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Title |
High-quality sample preparation by low kV FIB thinning for analytical TEM measurements |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
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Volume |
13 |
Issue |
2 |
Pages |
80-86 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Focused ion beam specimen preparation has been used for NiTi samples and SrTiO(3)/SrRuO(3) multilayers with prevention of surface amorphization and Ga implantation by a 2-kV cleaning procedure. Transmission electron microscopy techniques show that the samples are of high quality with a controlled thickness over large scales. Furthermore, preferential thinning effects in multicompounds are avoided, which is important when analytical transmission electron microscopy measurements need to be interpreted in a quantitative manner. The results are compared to similar measurements acquired for samples obtained using conventional preparation techniques such as electropolishing for alloys and ion milling for oxides. |
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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 |
Cambridge, Mass. |
Editor |
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Language |
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Wos |
000245662200002 |
Publication Date |
2007-03-19 |
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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 |
1431-9276;1435-8115; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.891 |
Times cited |
82 |
Open Access |
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Notes |
Fwo; Goa |
Approved |
Most recent IF: 1.891; 2007 IF: 1.941 |
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Call Number |
UA @ lucian @ c:irua:65850 |
Serial |
1441 |
Permanent link to this record |
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Author |
Bals, S.; Stes, A.; Celis, V. |
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Title |
Klassieke toetsing in de praktijk |
Type |
H2 Book chapter |
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Year |
2009 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
211-225 |
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Keywords |
H2 Book chapter; Educational sciences; EduBROn; 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 |
LannooCampus |
Place of Publication |
Leuven |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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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 |
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ISBN |
978 90 209 8819 2 |
Additional Links |
UA library 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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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:79658 |
Serial |
1762 |
Permanent link to this record |
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Author |
Bals, S.; Rijnders, G.; Blank, D.H.A.; Van Tendeloo, G. |
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Title |
TEM of ultra-thin DyBa2Cu3O7-x films deposited on TiO2 terminated SrTiO3 |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
355 |
Issue |
3/4 |
Pages |
225-230 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Using pulsed laser deposition ultra-thin DyBa2Cu3O7-x films were deposited on a single terminated (0 0 1) SrTiOr(3) substrate. The initial growth was studied by high-resolution electron microscopy. Two different types of interface arrangements occur and were determined as: bulk-SrO-TiO2-BaO-CuO-BaO-CuO2-Dy-CuO2-BaO bulk and bulk-SrO-TiO2-BaO-CuO2-Dy-CuO2-BaO-CuO-BaO-bulk This variable growth sequence causes structural shifts, resulting in antiphase boundaries with displacement vector R = [0 0 1/3]. as well as local chemical variations. (C) 2001 Elsevier Science 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 |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000169479500006 |
Publication Date |
2002-07-26 |
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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 |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.404 |
Times cited |
26 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.404; 2001 IF: 0.806 |
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Call Number |
UA @ lucian @ c:irua:54793 |
Serial |
3484 |
Permanent link to this record |
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Author |
Bals, S.; Radmilovic, V.; Kisielowski, C. |
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Title |
TEM annular objective apertures fabricated by FIB |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
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Volume |
10 |
Issue |
S:2 |
Pages |
1148-1149 |
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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 |
Cambridge, Mass. |
Editor |
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Language |
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Wos |
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Publication Date |
2008-01-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1431-9276;1435-8115; |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
1.891 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 1.891; 2004 IF: 2.389 |
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Call Number |
UA @ lucian @ c:irua:87603 |
Serial |
3475 |
Permanent link to this record |
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Author |
Bals, S.; Kisielowski, C.; Croitoru, M.; Van Tendeloo, G. |
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Title |
Tomography using annular dark field imaging in TEM |
Type |
A3 Journal article |
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Year |
2005 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
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Volume |
11 |
Issue |
S |
Pages |
2118-2119 |
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Keywords |
A3 Journal article; Condensed Matter Theory (CMT); 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 |
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Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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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 |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:54880 |
Serial |
3672 |
Permanent link to this record |
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Author |
Bals, S.; Kilaas, R.; Kisielowski, C. |
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Title |
Nonlinear imaging using annular dark field TEM |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
104 |
Issue |
3/4 |
Pages |
281-289 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Annular dark field TEM images exhibit a dominant mass-thickness contrast that can be quantified to extract single atom scattering cross sections. On top of this incoherent background, additional lattice fringes appear with a nonlinear information limit of 1.2 angstrom at 150 kV. The formation of these fringes is described by coherent nonlinear imaging theory and good agreement is found between experimental and simulated images. Calculations furthermore predict that the use of aberration corrected microscopes will improve the image quality dramatically. (c) 2005 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 |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000231297100012 |
Publication Date |
2005-06-16 |
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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 |
0304-3991; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.843 |
Times cited |
15 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.843; 2005 IF: 2.490 |
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Call Number |
UA @ lucian @ c:irua:64685 |
Serial |
2352 |
Permanent link to this record |
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Author |
Bals, S.; Kabius, B.; Haider, M.; Radmilovic, V.; Kisielowski, C. |
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Title |
Annular dark field imaging in a TEM |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
130 |
Issue |
10 |
Pages |
675-680 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Annular objective apertures are fabricated for a CM300 transmission electron microscope using a focused ion beam system. A central beam stop in the back focal plane of the objective lens of the microscope blocks all electrons scattered up to a semi-angle of approximately 20 mrad. In this manner, contributions to the image from Bragg scattering are largely reduced and the image contrast is sensitive to the atomic number Z. Experimentally, we find that single atom scattering cross sections measured with this technique are close to Rutherford scattering values. A comparison between this new method and STEM-HAADF shows that both techniques result in qualitatively similar images although the resolution of ADF-TEM is limited by contrast delocalization caused by the spherical aberration of the objective lens. This problem can be overcome by using an aberration corrected microscope. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000221489300007 |
Publication Date |
2004-04-10 |
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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 |
0038-1098; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.554 |
Times cited |
43 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.554; 2004 IF: 1.523 |
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Call Number |
UA @ lucian @ c:irua:87584 |
Serial |
132 |
Permanent link to this record |
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Author |
Bals, S.; Goris, B.; Liz-Marzan, L.M.; Van Tendeloo, G. |
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Title |
Three-dimensional characterization of noble-metal nanoparticles and their assemblies by electron tomography |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
53 |
Issue |
40 |
Pages |
10600-10610 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
New developments in the field of nanomaterials drive the need for quantitative characterization techniques that yield information down to the atomic scale. In this Review, we focus on the three-dimensional investigations of metal nanoparticles and their assemblies by electron tomography. This technique has become a versatile tool to understand the connection between the properties and structure or composition of nanomaterials. The different steps of an electron tomography experiment are discussed and we show how quantitative three-dimensional information can be obtained even at the atomic scale. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000342761500006 |
Publication Date |
2014-08-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1433-7851; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
58 |
Open Access |
OpenAccess |
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Notes |
267867 Plasmaquo; 246791 Countatoms; 335078 Colouratom; 262348 Esmi; Fwo; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 11.994; 2014 IF: 11.261 |
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Call Number |
UA @ lucian @ c:irua:121093 |
Serial |
3646 |
Permanent link to this record |
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Author |
Bals, S.; Goris, B.; de Backer, A.; Van Aert, S.; Van Tendeloo, G. |
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Title |
Atomic resolution electron tomography |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
MRS bulletin |
Abbreviated Journal |
Mrs Bull |
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Volume |
41 |
Issue |
41 |
Pages |
525-530 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Over the last two decades, three-dimensional (3D) imaging by transmission electron microscopy or “electron tomography” has evolved into a powerful tool to investigate a variety of nanomaterials in different fields, such as life sciences, chemistry, solid-state physics, and materials science. Most of these results were obtained with nanometer-scale resolution, but different approaches have recently pushed the resolution to the atomic level. Such information is a prerequisite to understand the specific relationship between the atomic structure and the physicochemical properties of (nano) materials. We provide an overview of the latest progress in the field of atomic-resolution electron tomography. Different imaging and reconstruction approaches are presented, and state-of-the-art results are discussed. This article demonstrates the power and importance of electron tomography with atomic-scale resolution. |
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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 |
Pittsburgh, Pa |
Editor |
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Language |
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Wos |
000382508100012 |
Publication Date |
2016-07-07 |
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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 |
0883-7694 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.199 |
Times cited |
19 |
Open Access |
OpenAccess |
|
Notes |
; The authors gratefully acknowledge funding from the Research Foundation Flanders (G.0381.16N, G.036915, G.0374.13, and funding of postdoctoral grants to B.G. and A.D.B.). S.B. acknowledges the European Research Council, ERC Grant Number 335078-Colouratom. The research leading to these results received funding from the European Union Seventh Framework Program under Grant Agreements 312483 (ESTEEM2). The authors would like to thank the colleagues who have contributed to this work, including K.J. Batenburg, J. De Beenhouwer, R. Erni, M.D. Rossell, W. Van den Broek, L. Liz-Marzan, E. Carbo-Argibay, S. Gomez-Grana, P. Lievens, M. Van Bael, B. Partoens, B. Schoeters, and J. Sijbers. ; ecas_sara |
Approved |
Most recent IF: 5.199 |
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Call Number |
UA @ lucian @ c:irua:135690 |
Serial |
4299 |
Permanent link to this record |
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Author |
Bals, S.; Goris, B.; Altantzis, T.; Heidari, H.; Van Aert, S.; Van Tendeloo, G. |
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Title |
Seeing and measuring in 3D with electrons |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
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Volume |
15 |
Issue |
2-3 |
Pages |
140-150 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Modern TEM enables the investigation of nanostructures at the atomic scale. However, TEM images are only two-dimensional (2D) projections of a three-dimensional (3D) object. Electron tomography can overcome this limitation. The technique is increasingly focused towards quantitative measurements and reaching atomic resolution in 3D has been the ultimate goal for many years. Therefore, one needs to optimize the acquisition of the data, the 3D reconstruction techniques as well as the quantification methods. Here, we will review a broad range of methodologies and examples. Finally, we will provide an outlook and will describe future challenges in the field of electron tomography. |
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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 |
Paris |
Editor |
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Language |
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Wos |
000334013600005 |
Publication Date |
2014-01-20 |
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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 |
|
Edition |
|
|
ISSN |
1631-0705; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.048 |
Times cited |
15 |
Open Access |
OpenAccess |
|
Notes |
(FWO;Belgium); European Research Council under the 7th Framework Program (FP7); ERC grant No.246791 – COUNTATOMS; ERC grant No.335078 – COLOURATOMS; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); |
Approved |
Most recent IF: 2.048; 2014 IF: 2.035 |
|
Call Number |
UA @ lucian @ c:irua:113855 |
Serial |
2960 |
Permanent link to this record |
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Author |
Bals, S.; Casavola, M.; van Huis, M.A.; Van Aert, S.; Batenburg, K.J.; Van Tendeloo, G.; Vanmaekelbergh, D. |
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Title |
Three-dimensional atomic imaging of colloidal core-shell nanocrystals |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
|
Volume |
11 |
Issue |
8 |
Pages |
3420-3424 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
|
Abstract |
Colloidal coreshell semiconductor nanocrystals form an important class of optoelectronic materials, in which the exciton wave functions can be tailored by the atomic configuration of the core, the interfacial layers, and the shell. Here, we provide a trustful 3D characterization at the atomic scale of a free-standing PbSe(core)CdSe(shell) nanocrystal by combining electron microscopy and discrete tomography. Our results yield unique insights for understanding the process of cation exchange, which is widely employed in the synthesis of coreshell nanocrystals. The study that we present is generally applicable to the broad range of colloidal heteronanocrystals that currently emerge as a new class of materials with technological importance. |
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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 |
Washington |
Editor |
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Language |
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Wos |
000293665600062 |
Publication Date |
2011-07-25 |
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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 |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
12.712 |
Times cited |
121 |
Open Access |
|
|
Notes |
Esteem 026019; Fwo |
Approved |
Most recent IF: 12.712; 2011 IF: 13.198 |
|
Call Number |
UA @ lucian @ c:irua:91263 |
Serial |
3643 |
Permanent link to this record |
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Author |
Bals, S.; Batenburg, K.J.; Liang, D.; Lebedev, O.; Van Tendeloo, G.; Aerts, A.; Martens, J.A.; Kirschhock, C.E. |
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Title |
Quantitative three-dimensional modeling of zeotile through discrete electron tomography |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
|
Volume |
131 |
Issue |
13 |
Pages |
4769-4773 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
|
Abstract |
Discrete electron tomography is a new approach for three-dimensional reconstruction of nanoscale objects. The technique exploits prior knowledge of the object to be reconstructed, which results in an improvement of the quality of the reconstructions. Through the combination of conventional transmission electron microscopy and discrete electron tomography with a model-based approach, quantitative structure determination becomes possible. In the present work, this approach is used to unravel the building scheme of Zeotile-4, a silica material with two levels of structural order. The layer sequence of slab-shaped building units could be identified. Successive layers were found to be related by a rotation of 120°, resulting in a hexagonal space group. The Zeotile-4 material is a demonstration of the concept of successive structuring of silica at two levels. At the first level, the colloid chemical properties of Silicalite-1 precursors are exploited to create building units with a slablike geometry. At the second level, the slablike units are tiled using a triblock copolymer to serve as a mesoscale structuring agent. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000264806300050 |
Publication Date |
2009-03-16 |
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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 |
|
Edition |
|
|
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
13.858 |
Times cited |
58 |
Open Access |
|
|
Notes |
Fwo; Iap; Esteem 026019 |
Approved |
Most recent IF: 13.858; 2009 IF: 8.580 |
|
Call Number |
UA @ lucian @ c:irua:76393 |
Serial |
2767 |
Permanent link to this record |
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Author |
Bals, S.; Batenburg, J.; Verbeeck, J.; Sijbers, J.; Van Tendeloo, G. |
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Title |
Quantitative three-dimensional reconstruction of catalyst particles for bamboo-like carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
|
Volume |
7 |
Issue |
12 |
Pages |
3669-3674 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
|
Abstract |
The three-dimensional (3D) structure and chemical composition of bamboo-like carbon nanotubes including the catalyst particles that are. used during their growth are studied by discrete electron tomography in combination with energy-filtered transmission electron microscopy. It is found that cavities are present in the catalyst particles. Furthermore, only a small percentage of the catalyst particles consist of pure Cu, since a large volume fraction of the particles is oxidized to CU(2)0. These volume fractions are determined quantitatively from 3D reconstructions obtained by discrete tomography. |
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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 |
Washington |
Editor |
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Language |
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Wos |
000251581600022 |
Publication Date |
2007-11-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
12.712 |
Times cited |
78 |
Open Access |
|
|
Notes |
Fwo; Esteem |
Approved |
Most recent IF: 12.712; 2007 IF: 9.627 |
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Call Number |
UA @ lucian @ c:irua:66762UA @ admin @ c:irua:66762 |
Serial |
2768 |
Permanent link to this record |
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Author |
Ball, J.M.; Schryvers, D. |
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Title |
The analysis of macrotwins in NiAl martensite |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Journal de physique: 4
T2 – 10th International Conference on Martensitic Transformations, JUN 10-14, 2002, ESPOO, FINLAND |
Abbreviated Journal |
J Phys Iv |
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Volume |
112 |
Issue |
Part 1 |
Pages |
159-162 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We present a theoretical study of macrotwins arising in cubic to tetragonal martensitic transformations. The results help to explain some features of such macrotwins observed in Ni65Al35. |
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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 |
Les Ulis |
Editor |
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Language |
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Wos |
000186503200024 |
Publication Date |
2008-08-19 |
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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 |
1155-4339; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
11 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:103275 |
Serial |
3569 |
Permanent link to this record |
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Author |
Balemans, S.; Vlaeminck, S.E.; Torfs, E.; Hartog, L.; Zaharova, L.; Rehman, U.; Nopens, I. |
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Title |
The impact of local hydrodynamics on high-rate activated sludge flocculation in laboratory and full-scale reactors |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Processes |
Abbreviated Journal |
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Volume |
8 |
Issue |
2 |
Pages |
131-18 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
High rate activated sludge (HRAS) processes have a high potential for carbon and energy recovery from sewage, yet they suffer frequently from poor settleability due to flocculation issues. The process of flocculation is generally optimized using jar tests. However, detailed jar hydrodynamics are often unknown, and average quantities are used, which can significantly differ from the local conditions. The presented work combined experimental and numerical data to investigate the impact of local hydrodynamics on HRAS flocculation for two different jar test configurations (i.e., radial vs. axial impellers at different impeller velocities) and compared the hydrodynamics in these jar tests to those in a representative section of a full scale reactor using computational fluid dynamics (CFD). The analysis showed that the flocculation performance was highly influenced by the impeller type and its speed. The axial impeller appeared to be more appropriate for floc formation over a range of impeller speeds as it produced a more homogeneous distribution of local velocity gradients compared to the radial impeller. In contrast, the radial impeller generated larger volumes (%) of high velocity gradients in which floc breakage may occur. Comparison to local velocity gradients in a full scale system showed that also here, high velocity gradients occurred in the region around the impeller, which might significantly hamper the HRAS flocculation process. As such, this study showed that a model based approach was necessary to translate lab scale results to full scale. These new insights can help improve future experimental setups and reactor design for improved HRAS flocculation. |
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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 |
000521167900088 |
Publication Date |
2020-01-24 |
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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 |
2227-9717 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
|
|
Notes |
; This research was funded by Research Foundation Flanders (FWO SB Grant 1.S.705.18N). ; |
Approved |
Most recent IF: NA |
|
Call Number |
UA @ admin @ c:irua:165420 |
Serial |
6543 |
Permanent link to this record |
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Author |
Balazs, L.; Gijbels, R.; Vertes, A. |
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Title |
Expansion of laser-generated plumes near the plasma ignition threshold |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
63 |
Issue |
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Pages |
314-320 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
A1991EX23500005 |
Publication Date |
0000-00-00 |
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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 |
0003-2700 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.636 |
Times cited |
71 |
Open Access |
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Notes |
|
Approved |
no |
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Call Number |
UA @ lucian @ c:irua:704 |
Serial |
1134 |
Permanent link to this record |
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Author |
Balashova, I.O.; Tolbin, A.Y.; Tarakanov, P.A.; Krot, A.R.; Fedorova, K., V; Sergeeva, I.A.; Trashin, S.A.; De Wael, K.; Pushkarev, V.E.; Koifman, M.O.; Ponomarev, G., V. |
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Title |
A covalently linked dyad based on zinc phthalocyanine and methylpheophorbide α : synthetic and physicochemical study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Macroheterocycles |
Abbreviated Journal |
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Volume |
14 |
Issue |
1 |
Pages |
40-50 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The first covalently linked conjugate of metal phthalocyaninate and chlorin e(6) derivative has been obtained by transesterification of alpha-ketomethyl ester in methylpheophorbide a with zinc(II) 2-(2-hydroxymethylbenzyloxy)-9(10),16(17),23(24)-tri-tert-butylphthalocyaninate under mild conditions. The dyad exhibits a panchromatic nature revealing both the phthalocyanine and pheophorbide derived bands in the UV-Vis absorption spectrum. The H-1 NMR spectroscopy data combined with theoretical calculations indicate the presence of spatial intramolecular interactions between the phthalocyanine, pheophorbide and spacer fragments of the dyad allowing to forecast its enhanced nonlinear optical properties, as well as the characteristic energy transfer from the excited pheophorbide subunit to the phthalocyanine core. Indeed, when excited in the UV-Vis range, the conjugate shows red fluorescence with the spectral maximum at 686 nm, which is close to the one of the initial zinc phthalocyaninate. Furthermore, the dyad effectively generates singlet oxygen and, in the presence of polyvinylpyrrolidone (PVP) as biocompatible solubilizer, forms stable micellar saline solutions with the particles ranged in size between 40 and 100 nm. These nanoparticles represent promising third-generation photosensitizing systems for application in theranostics. |
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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 |
000659682000003 |
Publication Date |
2021-06-25 |
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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 |
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ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:179196 |
Serial |
7386 |
Permanent link to this record |
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Author |
Balaban, S.N.; Pokatilov, E.P.; Fomin, V.M.; Gladilin, V.N.; Devreese, J.T.; Magnus, W.; Schoenmaker, W.; van Rossum, M.; Sorée, B. |
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Title |
Quantum transport in a cylindrical sub-0.1 μm silicon-based MOSFET |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Solid-State Electronics |
Abbreviated Journal |
Solid State Electron |
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Volume |
46 |
Issue |
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Pages |
435-444 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (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 |
Oxford |
Editor |
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Language |
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Wos |
000174445000020 |
Publication Date |
2002-10-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0038-1101; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.58 |
Times cited |
16 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 1.58; 2002 IF: 0.913 |
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Call Number |
UA @ lucian @ c:irua:40880 |
Serial |
2791 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
141 |
Issue |
20 |
Pages |
204104 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000345641400005 |
Publication Date |
2014-11-26 |
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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 |
0021-9606;1089-7690; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
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Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
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Volume |
11 |
Issue |
11 |
Pages |
4545-4554 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. |
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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 |
000362921700004 |
Publication Date |
2015-09-02 |
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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 |
1549-9618 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
5.245 |
Times cited |
41 |
Open Access |
|
|
Notes |
K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. |
Approved |
Most recent IF: 5.245; 2015 IF: 5.498 |
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Call Number |
c:irua:128183 |
Serial |
3991 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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Volume |
7 |
Issue |
7 |
Pages |
5280-5286 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations. |
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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 |
000380893900059 |
Publication Date |
2016-05-05 |
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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 |
2041-6520 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
8.668 |
Times cited |
22 |
Open Access |
|
|
Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. |
Approved |
Most recent IF: 8.668 |
|
Call Number |
c:irua:134577 c:irua:135670 |
Serial |
4105 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
|
Title |
Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
20 |
Issue |
13 |
Pages |
8456-8459 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. |
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Wos |
000428779700007 |
Publication Date |
2018-03-12 |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. |
Approved |
Most recent IF: 4.123 |
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Call Number |
PLASMANT @ plasmant @c:irua:150357 |
Serial |
4916 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
10 |
Pages |
6141-6147 |
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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 |
Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems. |
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Wos |
000461537400035 |
Publication Date |
2019-03-14 |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
Not_Open_Access: Available from 21.02.2020
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Notes |
Fonds Wetenschappelijk Onderzoek, 11V8915N ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:158117 |
Serial |
5160 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption |
Type |
A1 Journal Article;plasma catalysis |
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Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
54 |
Issue |
39 |
Pages |
394004 |
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Keywords |
A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis. |
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Wos |
000674464100001 |
Publication Date |
2021-09-30 |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini. |
Approved |
Most recent IF: 2.588 |
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Call Number |
PLASMANT @ plasmant @c:irua:179830 |
Serial |
6808 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
157 |
Issue |
18 |
Pages |
184113-10 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. |
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Wos |
000885260600002 |
Publication Date |
2022-11-14 |
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Edition |
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ISSN |
0021-9606 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.4 |
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Call Number |
UA @ admin @ c:irua:192076 |
Serial |
7266 |
Permanent link to this record |
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Author |
Bal, K.M.; Huygh, S.; Bogaerts, A.; Neyts, E.C. |
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Title |
Effect of plasma-induced surface charging on catalytic processes: application to CO2activation |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
27 |
Issue |
2 |
Pages |
024001 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Understanding the nature and effect of the multitude of plasma–surface interactions in plasma catalysis is a crucial requirement for further process development and improvement. A particularly intriguing and rather unique property of a plasma-catalytic setup is the ability of the plasma to modify the electronic structure, and hence chemical properties, of the catalyst through charging, i.e. the absorption of excess electrons. In this work, we develop a quantum chemical model based on density functional theory to study excess negative surface charges in a heterogeneous catalyst exposed to a plasma. This method is specifically applied to investigate plasma-catalytic CO2 activation on supported M/Al2O3 (M=Ti, Ni, Cu) single atom catalysts. We find that (1) the presence of a negative surface charge dramatically improves the reductive power of the catalyst, strongly promoting the splitting of CO2 to CO and oxygen, and (2) the relative activity of the investigated transition metals is also changed upon charging, suggesting that controlled surface charging is a powerful additional parameter to tune catalyst activity and selectivity. These results strongly point to plasma-induced surface charging of the catalyst as an important factor contributing to the plasma-catalyst synergistic effects frequently reported for plasma catalysis. |
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Place of Publication |
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Wos |
000424520100001 |
Publication Date |
2018-02-07 |
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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 |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
19 |
Open Access |
OpenAccess |
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Notes |
KMB is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation—Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government— department EWI. |
Approved |
Most recent IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:149285 |
Serial |
4813 |
Permanent link to this record |