Records |
Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
On the relative stabilities of the linear and triangular forms of B3N |
Type |
A1 Journal article |
Year |
1993 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
Volume |
178 |
Issue |
|
Pages |
77-82 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
A1993MP94200006 |
Publication Date |
2002-07-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0301-0104; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.652 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # |
Call Number |
UA @ lucian @ c:irua:6150 |
Serial |
2453 |
Permanent link to this record |
|
|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 |
Type |
A1 Journal article |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
193 |
Issue |
4 |
Pages |
243-250 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
A1992HZ32800007 |
Publication Date |
2002-07-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:4194 |
Serial |
2455 |
Permanent link to this record |
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|
|
Author |
Kirschhock, C.E.A.; Liang, D.; Aerts, A.; Aerts, C.A.; Kremer, S.P.B.; Jacobs, P.A.; Van Tendeloo, G.; Martens, J.A. |
Title |
On the TEM and AFM evidence of zeosil nanoslabs present during the synthesis of silicalite-1 : reply |
Type |
L1 Letter to the editor |
Year |
2004 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
Volume |
43 |
Issue |
35 |
Pages |
4562-4564 |
Keywords |
L1 Letter to the editor; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000224008400003 |
Publication Date |
2004-08-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1433-7851;1521-3773; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
11.994 |
Times cited |
|
Open Access |
|
Notes |
Fwo; Iap-Pai |
Approved |
Most recent IF: 11.994; 2004 IF: 9.161 |
Call Number |
UA @ lucian @ c:irua:103253 |
Serial |
2457 |
Permanent link to this record |
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|
|
Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
Title |
On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
41 |
Pages |
21856-21863 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
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Wos |
000309902100026 |
Publication Date |
2012-09-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
27 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:102167 |
Serial |
2458 |
Permanent link to this record |
|
|
|
Author |
Bal, K.M.; Neyts, E.C. |
Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
141 |
Issue |
20 |
Pages |
204104 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000345641400005 |
Publication Date |
2014-11-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
Permanent link to this record |
|
|
|
Author |
Lindner, H.; Autrique, D.; Garcia, C.C.; Niemax, K.; Bogaerts, A. |
Title |
Optimized transport setup for high repetition rate pulse-separated analysis in laser ablation-inductively coupled plasma mass spectrometry |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
Volume |
81 |
Issue |
11 |
Pages |
4241-4248 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
An optimized laser ablation setup, proposed for high repetition rate inductively coupled plasma mass spectrometry (ICPMS) analyses such as 2D imaging or depth profiling, is presented. For such applications, the particle washout time needs to be as short as possible to allow high laser pulse frequencies for reduced analysis time. Therefore, it is desirable to have an ablation setup that operates as a laminar flow reactor (LFR). A top-down strategy was applied that resulted in the present design. In the first step, a previously applied ablation setup was analyzed on the basis of computational fluid dynamics (CFD) results presented by D. Autrique et al. (Spectrochim. Acta, B 2008, 63, 257−270). By means of CFD simulations, the design was modified in such a way that it operated in the LFR regime. Experimental results demonstrate that the current design can indeed be regarded as an LFR. Furthermore, the operation under LFR conditions allowed some insight into the initial radial concentration distribution if the experimental ICPMS signal and analytical expressions are taken into account. Recommendations for a modified setup for more resilient spatial distributions are given. With the present setup, a washout time of 140 ms has been achieved for a 3% signal area criterion. Therefore, 7 Hz repetition rates can be applied with the present setup. Using elementary formulas of the analytical model, an upper bound for the washout times for similar setups can be predicted. The authors believe that the presented setup geometry comes close to the achievable limit for reliable short washout times. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000266601800014 |
Publication Date |
2009-04-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.32 |
Times cited |
18 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.32; 2009 IF: 5.214 |
Call Number |
UA @ lucian @ c:irua:76935 |
Serial |
2492 |
Permanent link to this record |
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|
|
Author |
Krekels, T.; Milat, O.; Van Tendeloo, G.; Amelinckx, S.; Babu, T.G.N.; Wright, A.J.; Greaves, C. |
Title |
Order and disorder in (Nd,Ce)nO2nSr2GaCu2O5 and YSr2CoCu2O7 |
Type |
A1 Journal article |
Year |
1993 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
105 |
Issue |
2 |
Pages |
313-335 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
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 |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
A1993LT32700002 |
Publication Date |
2002-10-07 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.133 |
Times cited |
50 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:102965 |
Serial |
2499 |
Permanent link to this record |
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|
|
Author |
Verberck, B.; Okazaki, T.; Tarakina, N.V. |
Title |
Ordered and disordered packing of coronene molecules in carbon nanotubes |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
15 |
Issue |
41 |
Pages |
18108-18114 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000325400600045 |
Publication Date |
2013-09-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
9 |
Open Access |
|
Notes |
; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
Call Number |
UA @ lucian @ c:irua:112212 |
Serial |
2502 |
Permanent link to this record |
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|
|
Author |
Kirschhock, C.E.A.; Liang, D.; Van Tendeloo, G.; Fécant, A.; Hastoye, G.; Vanbutsele, G.; Bats, N.; Guillon, E.; Martens, J.A. |
Title |
Ordered end-member of ZSM-48 zeolite family |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
21 |
Issue |
2 |
Pages |
371-380 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
ZSM-48 and related zeolites are considered to be highly disordered structures. Different polytypes can be clearly distinguished by simulation of high-resolution electron microscopy images. Synthesis of phase-pure polytypes was attempted. One of the investigated samples crystallized via seeding designated as COK-8 consisted of nanoscopic, needlelike crystals with a very large length/width ratio, growing along the pore direction. These specimens are phase-pure polytype 6 (PT6, numbering according to Lobo and van Koningsveld). Aggregates of these nanoneedles occasionally contained a second polytype: PT1. The latter polytype occurred more abundantly in larger crystal rods in an IZM-1 sample crystallized in ethylene glycol. Here too, the isolated crystallites mainly consist of large, defect-free regions of PT6. A simulation of polytype lattice energies offers a rational explanation for the observed polytypical intergrowth formation. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
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Wos |
000262605200026 |
Publication Date |
2008-12-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
30 |
Open Access |
|
Notes |
Fwo; Goa |
Approved |
Most recent IF: 9.466; 2009 IF: 5.368 |
Call Number |
UA @ lucian @ c:irua:76032 |
Serial |
2503 |
Permanent link to this record |
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|
Author |
Abakumov, A.M.; Alekseeva, A.M.; Rozova, M.G.; Antipov, E.V.; Lebedev, O.I.; Van Tendeloo, G. |
Title |
Ordering of tetrahedral chains in the Sr2MnGaO5 brownmillerite |
Type |
A1 Journal article |
Year |
2003 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
174 |
Issue |
2 |
Pages |
319-328 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Tetrahedral chain ordering in the Sr2MnGaO5 structure is studied using electron diffraction (ED) and high-resolution electron microscopy. The ED patterns show the presence of satellite reflections, which indicate a commensurately modulated structure with a = 5.4056(8) Angstrom b 16.171(3) Angstrom, c = 5.5592(7) Angstrom, q – 1/2c*, superspace group Immma(00gamma,)s00. The Superstructure arises due to ordering of the two types of symmetry related tetrahedral chains (L and R) according to a ... LRLR ... sequence, where L and R chains alternate along the c-axis within the same (GaO) layer. Numerous defects at different structural levels were observed, comprising interleaving L and R chains, violation of the ... LRLR ... chain sequence within one layer, different stacking modes of the ... LRLR ... ordered layers with subsequent alternation of blocks of different width along the h-axis of the brownmillerite subcell and island fragmentation of the modulated superstructure. By in situ heating ED experiments it is found that the long-range ordering of the tetrahedral chains is stable tip to 665degreesC and is completely suppressed at 905degreesC. (C) 2003 Elsevier Inc. 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 |
London |
Editor |
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Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
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Wos |
000185180500011 |
Publication Date |
2003-07-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
34 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.299; 2003 IF: 1.413 |
Call Number |
UA @ lucian @ c:irua:94846 |
Serial |
2506 |
Permanent link to this record |
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|
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Author |
Panin, R.V.; Khasanova, N.R.; Bougerol, C.; Schnelle, W.; Van Tendeloo, G.; Antipov, E.V. |
Title |
Ordering of Pd2+ and Pd4+ in the mixed-valent palladate KPd2O3 |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
Volume |
49 |
Issue |
4 |
Pages |
1295-1297 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A new potassium palladate KPd2O3 was synthesized by the reaction of KO2 and PdO at elevated oxygen pressure. Its crystal structure was solved from powder X-ray diffraction data in the space group Rm (a = 6.0730(1) Å, c = 18.7770(7) Å, and Z = 6). KPd2O3 represents a new structure type, consisting of an alternating sequence of K+ and Pd2O3− layers with ordered Pd2+ and Pd4+ ions. The presence of palladium ions in di- and tetravalent low-spin states was confirmed by magnetic susceptibility measurements. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Easton, Pa |
Editor |
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Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
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Wos |
000274240700009 |
Publication Date |
2010-01-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0020-1669;1520-510X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.857 |
Times cited |
9 |
Open Access |
|
Notes |
Iap Iv |
Approved |
Most recent IF: 4.857; 2010 IF: 4.326 |
Call Number |
UA @ lucian @ c:irua:80990 |
Serial |
2507 |
Permanent link to this record |
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|
|
Author |
Van Tendeloo, G.; Hervieu, M.; Zhang, X.F.; Raveau, B. |
Title |
Ordering principles and defect structure of “1201”, “1212”, and “1222” type (Hg,Pr)-Sr-(Sr,Ca,Pr)-Cu-O superconductors |
Type |
A1 Journal article |
Year |
1995 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
114 |
Issue |
2 |
Pages |
369-378 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The new families of superconducting compounds ''1201'' (Hg0.4Pr0.6Sr2CuO4+delta), ''1212'' (Hg0.4Pr0.6Sr2(Ca1-x-ySrxPry) Cu2O6+delta), and ''1222'' (Hg0.4Pr0.6Sr2(Pr1.7Sr0.3)(2)Cu2O8+delta) all show ordering between praseodymium and mercury in the (Hg,Pr)O-delta plane, reducing the symmetry from tetragonal to orthorhombic or even to monoclinic. In the 1201 compound the ordered superstructure can be described as O-I (a(I) approximate to 2a(p), b(I), approximate to a(p), c(I) approximate to c(1201)). In the 1212 compound two distinct superstructures are identified, O-I (a(I) approximate to 2a(p), b(II) approximate to a(p), c(I) approximate to c(1212)) and O-II (a(II) approximate to 2a(p), b(II) approximate to a(p), c(II) approximate to 2c(1212)). In some compounds, such as Hg0.4Pr0.6Sr2(Ca0.4Sr0.4Pr0.2) Cu2O6+delta, the Hg-Pr ordering is only present in microdomains, but due to an ordering between Sr layers and Ca layers, the c-axis doubles and one obtains a tetragonal superstructure T-III (a(III) approximate to a(p), c(III) approximate to 2c(1212)). In the 1222 compound, ordering in the (Pr,Hg)O-delta plane is very defective; a large number of translation defects actually reduce the symmetry to triclinic. (C) 1995 Academic Press, Inc. |
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 |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
A1995QH33100011 |
Publication Date |
2002-10-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.133 |
Times cited |
11 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:13308 |
Serial |
2508 |
Permanent link to this record |
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|
|
Author |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000265486300036 |
Publication Date |
2009-04-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
Permanent link to this record |
|
|
|
Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000329926700040 |
Publication Date |
2013-12-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
|
Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
Permanent link to this record |
|
|
|
Author |
Abakumov, A.M.; Hadermann, J.; Tsirlin, A.A.; Tan, H.; Verbeeck, J.; Zhang, H.; Dikarev, E.V.; Shpanchenko, R.V.; Antipov, E.V. |
Title |
Original close-packed structure and magnetic properties of the Pb4Mn9O20 manganite |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
182 |
Issue |
8 |
Pages |
2231-2238 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The crystal structure of the Pb4Mn9O20 compound (previously known as Pb0.43MnO2.18) was solved from powder X-ray diffraction, electron diffraction, and high resolution electron microscopy data (S.G. Pnma, a=13.8888(2) Å, b=11.2665(2) Å, c=9.9867(1) Å, RI=0.016, RP=0.047). The structure is based on a 6H (cch)2 close packing of pure oxygen h-type (O16) layers alternating with mixed c-type (Pb4O12) layers. The Mn atoms occupy octahedral interstices formed by the oxygen atoms of the close-packed layers. The MnO6 octahedra share edges within the layers, whereas the octahedra in neighboring layers are linked through corner sharing. The relationship with the closely related Pb3Mn7O15 structure is discussed. Magnetization measurements reveal a peculiar magnetic behavior with a phase transition at 52 K, a small net magnetization below the transition temperature, and a tendency towards spin freezing. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000269066400035 |
Publication Date |
2009-06-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
|
Notes |
The authors are grateful to Christoph Geibel for the help in magnetization measurements. A.Ts. acknowledges MPI CKS for hospitality and financial support during the stay. E.D. thanks the National Science Foundation (CHE-0718900) for financial support. This work was supported by the Russian Foundation of Basic Research (RFBR Grants 07-03-00664-a, 06-03-90168-a and 07-03-00890-a). The authors acknowledge financial support from the European Union under the Framework 6 program under a contract for an Integrated Infrastructure Initiative. Reference 026019 ESTEEM. |
Approved |
Most recent IF: 2.299; 2009 IF: 2.340 |
Call Number |
UA @ lucian @ c:irua:78935UA @ admin @ c:irua:78935 |
Serial |
2529 |
Permanent link to this record |
|
|
|
Author |
Frolov, D.D.; Kotovshchikov, Y.N.; Morozov, I.V.; Boltalin, A.I.; Fedorova, A.A.; Marikutsa, A.V.; Rumyantseva, M.N.; Gaskov, A.M.; Sadovskaya, E.M.; Abakumov, A.M. |
Title |
Oxygen exchange on nanocrystalline tin dioxide modified by palladium |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
186 |
Issue |
|
Pages |
1-8 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Temperature-programmed oxygen isotopic exchange study was performed on nanocrystalline tin dioxide-based materials synthesized via sol-gel route and modified by palladium. Such materials are widely used as resistive gas sensors. The experiments were carried out in a flow-reactor up to complete isotopic substitution of oxygen. Substantial rates of isotopic exchange for SnO2 were observed from about 700 K. The distribution of isotopic molecules O-16(2). (OO)-O-16-O-18 and O-18(2) corresponds to simple dioxygen heteroexchange mechanism with single lattice oxygen atom. The modification of SnO2 by Pd introduced multiple heteroexchange mechanism with preliminary O-2 dissociation on the clusters surface. Spill-over of atomic oxygen from Pd to the surface of SnO2 and fast exchange with lattice oxygen result in more than 100% increase of apparent heteroexchange rate. The exchange on SnO2/Pd was shown to be a complex process involving partial deactivation of the catalytic centers at temperature higher than 750 K. (C) 2011 Elsevier Inc. All rights reserved. |
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000299801400001 |
Publication Date |
2011-12-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
34 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.299; 2012 IF: 2.040 |
Call Number |
UA @ lucian @ c:irua:96202 |
Serial |
2546 |
Permanent link to this record |
|
|
|
Author |
Gillie, L.J.; Hadermann, J.; Hervieu, M.; Maignan, A.; Martin, C. |
Title |
Oxygen vacancy ordering in the double-layered Ruddlesden-Popper cobaltite Sm2BaCo2O7-\delta |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
20 |
Issue |
19 |
Pages |
6231-6237 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A new oxygen-deficient Ruddlesden−Popper (RP) cobaltite Sm2BaCo2O7−δ (δ ≈ 1.0) has been synthesized and the crystal structure elucidated by Rietveld analysis of X-ray powder diffraction (XRD) data and transmission electron microscopy (TEM). The phase crystallizes in a primitive orthorhombic unit cell, with lattice parameters a = 5.4371(4) Å; b = 5.4405(4) Å and c = 19.8629(6) Å, and space group Pnnm. Contrary to other oxygen-deficient cobalt RP phases, the oxygen vacancies are located in the equatorial positions of the [CoO] layers to give an intralayer structure similar to Sr2Mn2O5, which is not usually observed for cobalt-containing materials. The Sm3+ and Ba2+ cations show a strong preference for distinct sites, with the majority of the larger Ba2+ cations situated in the perovskite block layers and Sm3+ cations predominantly in the rock salt layers. Magnetic susceptibility data demonstrate the strong antiferromagnetic (AFM) character of Sm2BaCo2O7−δ. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000259871500038 |
Publication Date |
2008-09-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.466; 2008 IF: 5.046 |
Call Number |
UA @ lucian @ c:irua:72946 |
Serial |
2548 |
Permanent link to this record |
|
|
|
Author |
Esken, D.; Zhang, X.; Lebedev, O.I.; Schröder, F.; Fischer, R.A. |
Title |
Pd@MOF-5: limitations of gas-phase infiltration and solution impregnation of [Zn4O(bdc)3] (MOF-5) with metalorganic palladium precursors for loading with Pd nanoparticles |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
Volume |
19 |
Issue |
9 |
Pages |
1314-1319 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The limitations of the loading of the porous metalorganic framework [Zn4O(bdc)3] (bdc = benzene-1,4-dicarboxylate; MOF-5 or IRMOF-1) with Pd nanoparticles was investigated. First, the volatile organometallic precursor [Pd(5-C5H5)(3-C3H5)] was employed to get the inclusion compound [Pd(5-C5H5)(3-C3H5)]x@MOF-5 via gas-phase infiltration at 10-3 mbar. A loading of four molecules of [Pd(5-C5H5)(3-C3H5)] per formula unit of MOF-5 (x = 4) can be reached (35 wt.% Pd). Second, the metalorganic precursor [Pd(acac)2] (acac = 2,4-pentanedionate) was used and the inclusion materials [Pd(acac)2]x@MOF-5 of different Pd loadings were obtained by incipient wetness infiltration. However, the maximum loading was lower as compared with the former case with about two precursor molecules per formula unit of MOF-5. Both loading routes are suitable for the synthesis of Pd nanoparticles inside the porous host matrix. Homogeneously distributed nanoparticles with diameter of 2.4(±0.2) nm can be achieved by photolysis of the inclusion compounds [Pd(5-C5H5)(3-C3H5)]x@MOF-5 (x 4), while the hydrogenolysis of [Pd(acac)2]x@MOF-5 (x 2) leads to a mixture of small particles inside the network (< 3 nm) and large Pd agglomerates (40 nm) on the outer surface of the MOF-5 specimens. The pure Pdx@MOF-5 materials proved to be stable under hydrogen pressure (2 bar) at 150 °C over many hours. Neither hydrogenation of the bdc linkers nor particle growth was observed. The new composite materials were characterized by 1H/13C-MAS-NMR, powder XRD, ICP-AES, FT-IR, N2 sorption measurements and high resolution TEM. Raising the Pd loading of a representative sample Pd4@MOF-5 (35 wt.% Pd) by using [Pd(5-C5H5)(3-C3H5)] as precursor in a second cycle of gas-phase infiltration and photolysis was accompanied by the collapse of the long-range crystalline order of the MOF. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000263450300015 |
Publication Date |
2009-01-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
100 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:76318 |
Serial |
2565 |
Permanent link to this record |
|
|
|
Author |
Abakumov, A.M.; Rossell, M.D.; Alekseeva, A.M.; Vassiliev, S.Y.; Mudrezova, S.N.; Van Tendeloo, G.; Antipov, E.V. |
Title |
Phase transitions in K3AlF6 |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
179 |
Issue |
2 |
Pages |
421-428 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000235282400011 |
Publication Date |
2005-12-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
18 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.299; 2006 IF: 2.107 |
Call Number |
UA @ lucian @ c:irua:56561 |
Serial |
2597 |
Permanent link to this record |
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|
|
Author |
Tytgat, T.; Hauchecorne, B.; Abakumov, A.M.; Smits, M.; Verbruggen, S.W.; Lenaerts, S. |
Title |
Photocatalytic process optimisation for ethylene oxidation |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
Volume |
209 |
Issue |
|
Pages |
494-500 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
When studying photocatalysis it is important to consider, beside the chemical approach, the engineering part related to process optimisation. To achieve this a fixed bed photocatalytic set-up consisting of different catalyst placings, in order to vary catalyst distribution, is studied. The use of a fixed quantity of catalyst placed packed or randomly distributed in the reactor, results in an almost double degradation for the distributed catalyst. Applying this knowledge leads to an improved performance with limited use of catalyst. A reactor only half filled with catalyst leads to higher degradation performance compared to a completely filled reactor. Taking into account this simple process optimisation by better distributing the catalyst a more sustainable photocatalytic air purification process is achieved. (C) 2012 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000311190500058 |
Publication Date |
2012-08-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1385-8947; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.216 |
Times cited |
12 |
Open Access |
|
Notes |
; We are grateful for the delivered photocatalyst by Evonik as well as for the PhD grant (T. Tytgat) given by the Institute of Innovation by Science and Technology in Flanders (IWT). ; |
Approved |
Most recent IF: 6.216; 2012 IF: 3.473 |
Call Number |
UA @ lucian @ c:irua:105185 |
Serial |
2609 |
Permanent link to this record |
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|
|
Author |
Vasiliev, R.B.; Babynina, A.V.; Maslova, O.A.; Rumyantseva, M.N.; Ryabova, L.I.; Dobrovolsky, A.A.; Drozdov, K.A.; Khokhlov, D.R.; Abakumov, A.M.; Gaskov, A.M. |
Title |
Photoconductivity of nanocrystalline SnO2 sensitized with colloidal CdSe quantum dots |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
Volume |
1 |
Issue |
5 |
Pages |
1005-1010 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A highly reproducible photoresponse is observed in nanocrystalline SnO2 thick films sensitized with CdSe quantum dots. The effect of the SnO2 matrix microstructure on the photoconductivity kinetics and photoresponse amplitude is demonstrated. The photoresponse of the sensitized SnO2 thick films reaches more than two orders of magnitude under illumination with the wavelength of the excitonic transition of the quantum dots. Long-term photoconductivity kinetics and photoresponse dependence on illumination intensity reveal power-law behavior inherent to the disordered nature of SnO2. The photoconductivity of the samples rises with the coarsening of the granular structure of the SnO2 matrix. At the saturation region, the photoresponse amplitude remains stable under 10(4) pulses of illumination switching, demonstrating a remarkably high stability. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
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Wos |
000314803600016 |
Publication Date |
2012-11-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2050-7526;2050-7534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.256 |
Times cited |
13 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 5.256; 2013 IF: NA |
Call Number |
UA @ lucian @ c:irua:107705 |
Serial |
2610 |
Permanent link to this record |
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|
|
Author |
Linssen, T.; Cassiers, K.; Cool, P.; Lebedev, O.; Whittaker, A.; Vansant, E.F. |
Title |
Physicochemical and structural characterization of mesoporous aluminosilicates synthesized from leached saponite with additional aluminum incorporation |
Type |
A1 Journal article |
Year |
2003 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
15 |
Issue |
25 |
Pages |
4863-4873 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
A thorough investigation was performed on the physical (mechanical, thermal, and hydrothermal stability) and chemical (ion exchange capacity and silanol number) characteristics of aluminosilicate FSMs, synthesized via a new successful short-time synthesis route using leached saponite and a low concentration of CTAB. Moreover, the influence of an additional Al incorporation, utilizing different aluminum sources, on the structure of the FSM derived from saponite is studied. A mesoporous aluminosilicate with a low Si/Al ratio of 12.8 is synthesized, and still has a very large surface area of 1130 m(2)/g and pore volume of 0.92 cm(3)/g. The aluminum-containing samples all have a high cation exchange capacity of around 1 mmol/9 while they still have a silanol number of about 0.9 OH/nm(2); both characteristics being interesting for high-yield postsynthesis modification reactions. Finally, a study is performed on the transformation of the aluminosilicates into their Bronsted acid form via the exchange with ammonium ions and a consecutive heat treatment. |
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 ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000187250800026 |
Publication Date |
2003-12-09 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
11 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.466; 2003 IF: 4.374 |
Call Number |
UA @ lucian @ c:irua:103265 |
Serial |
2618 |
Permanent link to this record |
|
|
|
Author |
Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A. |
Title |
Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
10 |
Pages |
4957-4970 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached. |
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 ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000316308400010 |
Publication Date |
2013-02-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
118 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:106516 |
Serial |
2628 |
Permanent link to this record |
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|
|
Author |
Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
11 |
Pages |
5993-5998 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction. |
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 |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000316773000056 |
Publication Date |
2013-02-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
59 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:107154 |
Serial |
2636 |
Permanent link to this record |
|
|
|
Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
39 |
Pages |
20958-20965 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
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Wos |
000309375700040 |
Publication Date |
2012-09-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
37 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:101522 |
Serial |
2640 |
Permanent link to this record |
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|
|
Author |
Adjizian, J.J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A.A.; Snyders, R.; Gengler, R.Y.N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C.P.; |
Title |
Platinum and palladium on carbon nanotubes : experimental and theoretical studies |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
571 |
Issue |
|
Pages |
44-48 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000319109900007 |
Publication Date |
2013-04-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
23 |
Open Access |
|
Notes |
Countatoms; Cost |
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
Call Number |
UA @ lucian @ c:irua:108706 |
Serial |
2650 |
Permanent link to this record |
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|
|
Author |
Bittencourt, C.; Hecq, M.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Felicissimo, M.P.; Rudolf, P.; Drube, W.; Ke, X.; Van Tendeloo, G. |
Title |
Platinumcarbon nanotube interaction |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
462 |
Issue |
4/6 |
Pages |
260-264 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
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Wos |
000258830900025 |
Publication Date |
2008-07-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
62 |
Open Access |
|
Notes |
Pai |
Approved |
Most recent IF: 1.815; 2008 IF: 2.169 |
Call Number |
UA @ lucian @ c:irua:76489 |
Serial |
2652 |
Permanent link to this record |
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|
|
Author |
Retuerto, M.; Li, M.R.; Ignatov, A.; Croft, M.; Ramanujachary, K.V.; Chi, S.; Hodges, J.P.; Dachraoui, W.; Hadermann, J.; Tran, T.T.; Halasyamani, P.S.; Grams, C.P.; Hemberger, J.; Greenblatt, M.; |
Title |
Polar and magnetic layered A-site and rock salt B-site-ordered NaLnFeWO6 (Ln = La, Nd) perovskites |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
Volume |
52 |
Issue |
21 |
Pages |
12482-12491 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We have expanded the double perovskite family of materials with the unusual combination of layered order in the A sublattice and rock salt order over the B sublattice to compounds NaLaFeWO6 and NaNdFeWO6. The materials have been synthesized and studied by powder X-ray diffraction, neutron diffraction, electron diffraction, magnetic measurements, X-ray absorption spectroscopy, dielectric measurements, and second harmonic generation. At room temperature, the crystal structures of both compounds can be defined in the noncentrosymmetric monoclinic P2(1) space group resulting from the combination of ordering both in the A and B sublattices, the distortion of the cell due to tilting of the octahedra, and the displacement of certain cations. The magnetic studies show that both compounds are ordered antiferromagnetically below T-N approximate to 25 K for NaLaFeWO6 and at similar to 21 K for NaNdFeWO6. The magnetic structure of NaNdFeWO6 has been solved with a propagation vector k = (1/2 0 1/2) as an antiferromagnetic arrangement of Fe and Nd moments. Although the samples are potential multiferroics, the dielectric measurements do not show a ferroelectric response. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Easton, Pa |
Editor |
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Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
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Wos |
000326669200035 |
Publication Date |
2013-10-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0020-1669;1520-510X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.857 |
Times cited |
17 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.857; 2013 IF: 4.794 |
Call Number |
UA @ lucian @ c:irua:112714 |
Serial |
2656 |
Permanent link to this record |
|
|
|
Author |
Li, M.R.; Walker, D.; Retuerto, M.; Sarkar, T.; Hadermann, J.; Stephens, P.W.; Croft, M.; Ignatov, A.; Grams, C.P.; Hemberger, J.; Nowik, I.; Halasyamani, P.S.; Tran, T.T.; Mukherjee, S.; Dasgupta, T.S.; Greenblatt, M.; |
Title |
Polar and magnetic Mn2FeMO6 (M=Nb, Ta) with LiNbO3-type structure : high-pressure synthesis |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
Volume |
52 |
Issue |
32 |
Pages |
8406-8410 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000322631600044 |
Publication Date |
2013-06-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1433-7851; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
11.994 |
Times cited |
53 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 11.994; 2013 IF: 11.336 |
Call Number |
UA @ lucian @ c:irua:110749 |
Serial |
2657 |
Permanent link to this record |
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|
|
Author |
Li, M.R.; Adem, U.; McMitchell, S.R.C.; Xu, Z.; Thomas, C.I.; Warren, J.E.; Giap, D.V.; Niu, H.; Wan, X.; Palgrave, R.G.; Schiffmann, F.; Cora, F.; Slater, B.; Burnett, T.L.; Cain, M.G.; Abakumov, A.M.; Van Tendeloo, G.; Thomas, M.F.; Rosseinsky, M.J.; Claridge, J.B.; |
Title |
A polar corundum oxide displaying weak ferromagnetism at room temperature |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
Volume |
134 |
Issue |
8 |
Pages |
3737-3747 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Combining long-range magnetic order with polarity in the same structure is a prerequisite for the design of (magnetoelectric) multiferroic materials. There are now several demonstrated strategies to achieve this goal, but retaining magnetic order above room temperature remains a difficult target. Iron oxides in the +3 oxidation state have high magnetic ordering temperatures due to the size of the coupled moments. Here we prepare and characterize ScFeO3 (SFO), which under pressure and in strain-stabilized thin films adopts a polar variant of the corundum structure, one of the archetypal binary oxide structures. Polar corundum ScFeO3 has a weak ferromagnetic ground state below 356 K-this is in contrast to the purely antiferromagnetic ground state adopted by the well-studied ferroelectric BiFeO3. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language ![sorted by Language field, ascending order (up)](img/sort_asc.gif) |
|
Wos |
000301161600027 |
Publication Date |
2012-01-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
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 |
48 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 13.858; 2012 IF: 10.677 |
Call Number |
UA @ lucian @ c:irua:97200 |
Serial |
2658 |
Permanent link to this record |