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Records |
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Author |
Abreu, Y.; Cruz, C.M.; van Espen, P.; Pérez, C.; Piñera, I.; Leyva, A.; Cabal, A.E. |
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Title |
Electric field gradient calculations in ZnO samples implanted with 111In(111Cd) |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Solid state communications |
Abbreviated Journal |
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| |
Volume |
152 |
Issue |
5 |
Pages |
399-402 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
A first-principles study of the electric field gradient (EFG) calculated for ideal and In-111(Cd-111) implanted ZnO samples is reported in the present work. The study was made for ZnO ideal hexagonal structures and supercells were introduced in order to consider the possible implantation environments. The calculation was done using the “WIEN2k” code within the density functional theory, the exchange and correlation effects were determined by the GGA approximation. Three possible In-111(Cd-111) implantation configurations were studied, one substitutional incorporation at cation site and two interstitials. The obtained EFG values for the ideal structure and the substitutional site are in good agreement with the experimental reports measured by perturbed angular correlation (PAC) and high precision nuclear magnetic resonance (NMR). Thus, the ascription of substitutional incorporation of In-111(Cd-111) probe atom at the ZnO cation site after annealing was confirmed. (C) 2011 Elsevier Ltd. All rights reserved. |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000301329200016 |
Publication Date |
2011-12-09 |
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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 |
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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 |
no |
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Call Number |
UA @ admin @ c:irua:97821 |
Serial |
7857 |
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Author |
Pachoud, E.; Bréard, Y.; Martin, C.; Maignan, A.; Abakumov, A.M.; Suard, E.; Smith, R.I.; Suchomel, M.R. |
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Title |
Bi0.75Sr0.25FeO3-\delta : revealing order/disorder phenomena by combining diffraction techniques |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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| |
Volume |
152 |
Issue |
5 |
Pages |
331-336 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The local and long range structure of polycrystalline samples of Bi0.75Sr0.25FeO3-delta has been probed by neutron and synchrotron X-ray diffraction coupled with transmission electron microscopy. It is found that the long range structure on average can be described by the cubic space group Pm-3m (a(p) congruent to 3.951 angstrom). However, the refinements revealed large atomic displacements for the (Bi, Sr) cations and the oxygen atoms from their ideal positions. The electron microscopy study indicates the existence of local phenomena like local ordering of oxygen vacancies, which are segregated at the randomly spaced parallel (FeO2-delta) planes, or the existence of region of different symmetry, probably R3c. At room temperature, the compound exhibits G-type antiferromagnetism (T-N congruent to 650 K) with a magnetic moment of congruent to 3.7 mu(B). (C) 2012 Elsevier Ltd. All rights reserved. |
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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 |
000301329200001 |
Publication Date |
2011-12-19 |
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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 |
0038-1098; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.554 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.554; 2012 IF: 1.534 |
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Call Number |
UA @ lucian @ c:irua:97820 |
Serial |
3516 |
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| Permanent link to this record |
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Author |
Piñera, I.; Cruz, C.M.; van Espen, P.; Abreu, Y.; Leyva, A. |
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Title |
Study of dpa distributions in electron irradiated YBCO slabs through MCCM algorithm |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
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| |
Volume |
274 |
Issue |
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Pages |
191-194 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The Monte Carlo assisted Classical Method (MCCM) consists on a calculation procedure for determining the displacements per atom (dpa) distribution in solid materials. This algorithm allows studying the gamma and electron irradiation damage in different materials. It is based on the electrons elastic scattering classic theories and the use of Monte Carlo simulation for the physical processes involved. The present study deals with the Monte Carlo simulation of electron irradiation effects on YBa2Cu3O7-x (YBCO) slabs using the MCNPX code system. Displacements per atom distributions are obtained through the MCCM for electron irradiation up to 10 MeV. In-depth dpa profiles for electrons and positrons are obtained and analysed. Also, dpa contributions from each atomic specie in the material are calculated. It was found that the dpa distribution is more homogeneous in the material volume when increasing energy of incident electrons. Also, the dpa produced by positrons has no relevance when irradiating with electrons, in contrast with previous similar gamma irradiation studies. All the results are presented and discussed in this contribution. (C) 2011 Elsevier B.V. All rights reserved. |
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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 |
000301611900031 |
Publication Date |
2011-12-05 |
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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 |
0168-583x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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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 |
no |
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Call Number |
UA @ admin @ c:irua:97819 |
Serial |
8595 |
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Author |
Hardy, A.; Van Elshocht, S.; De Dobbelaere, C.; Hadermann, J.; Pourtois, G.; De Gendt, S.; Afanas'ev, V.V.; Van Bael, M.K. |
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Title |
Properties and thermal stability of solution processed ultrathin, high-k bismuth titanate (Bi2Ti2O7) films |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Materials research bulletin |
Abbreviated Journal |
Mater Res Bull |
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Volume |
47 |
Issue |
3 |
Pages |
511-517 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Ultrathin bismuth titanate films (Bi2Ti2O7, 5-25 nm) are deposited onto SiO2/Si substrates by aqueous chemical solution deposition and their evolution during annealing is studied. The films crystallize into a preferentially oriented, pure pyrochlore phase between 500 and 700 degrees C, depending on the film thickness and the total thermal budget. Crystallization causes a strong increase of surface roughness compared to amorphous films. An increase of the interfacial layer thickness is observed after anneal at 600 degrees C, together with intermixing of bismuth with the substrate as shown by TEM-EDX. The band gap was determined to be similar to 3 eV from photoconductivity measurements and high dielectric constants between 30 and 130 were determined from capacitance voltage measurements, depending on the processing conditions. (C) 2012 Elsevier Ltd. 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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000301994100001 |
Publication Date |
2012-01-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0025-5408; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.446 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.446; 2012 IF: 1.913 |
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Call Number |
UA @ lucian @ c:irua:97797 |
Serial |
2727 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Effect of grain boundary on the buckling of graphene nanoribbons |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
100 |
Issue |
10 |
Pages |
101905-101905,4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We consider the buckling transition of two kinds of grain boundaries with special symmetry. When graphene contains a large angle grain boundary with theta = 21.8 degrees, the buckling strains are larger than those of perfect graphene when the ribbons with free (supported) boundary condition are subjected to compressive tension parallel (perpendicular) to the grain boundary. This is opposite for the results of theta = 32.2 degrees. The shape of the deformations of the buckled graphene nanoribbons depends on the boundary conditions, the presence of the particular used grain boundaries, and the direction of applied in-plane compressive tension. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692573] |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000301655500021 |
Publication Date |
2012-03-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
18 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
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Call Number |
UA @ lucian @ c:irua:97794 |
Serial |
809 |
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Author |
Clima, S.; Chen, Y.Y.; Degraeve, R.; Mees, M.; Sankaran, K.; Govoreanu, B.; Jurczak, M.; De Gendt, S.; Pourtois, G. |
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Title |
First-principles simulation of oxygen diffusion in HfOx : role in the resistive switching mechanism |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
100 |
Issue |
13 |
Pages |
133102-133102,4 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Transition metal oxide-based resistor random access memory (RRAM) takes advantage of oxygen-related defects in its principle of operation. Since the change in resistivity of the material is controlled by the oxygen deficiency level, it is of major importance to quantify the kinetics of the oxygen diffusion, key factor for oxide stoichiometry. Ab initio accelerated molecular dynamics techniques are employed to investigate the oxygen diffusivity in amorphous hafnia (HfOx, x = 1.97, 1.0, 0.5). The computed kinetics is in agreement with experimental measurements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697690] |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000302230800060 |
Publication Date |
2012-03-26 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
63 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
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Call Number |
UA @ lucian @ c:irua:97786 |
Serial |
1214 |
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| Permanent link to this record |
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Author |
Lucena, D.; Tkachenko, D.V.; Nelissen, K.; Misko, V.R.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M. |
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Title |
Transition from single-file to two-dimensional diffusion of interacting particles in a quasi-one-dimensional channel |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
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Volume |
85 |
Issue |
3:1 |
Pages |
031147-031147,12 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Diffusive properties of a monodisperse system of interacting particles confined to a quasi-one-dimensional channel are studied using molecular dynamics simulations. We calculate numerically the mean-squared displacement (MSD) and investigate the influence of the width of the channel (or the strength of the confinement potential) on diffusion in finite-size channels of different shapes (i.e., straight and circular). The transition from single-file diffusion to the two-dimensional diffusion regime is investigated. This transition [ regarding the calculation of the scaling exponent (alpha) of the MSD <Delta x(2)(t)> proportional to t(alpha)] as a function of the width of the channel is shown to change depending on the channel's confinement profile. In particular, the transition can be either smooth (i.e., for a parabolic confinement potential) or rather sharp (i.e., for a hard-wall potential), as distinct from infinite channels where this transition is abrupt. This result can be explained by qualitatively different distributions of the particle density for the different confinement potentials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
Woodbury (NY) |
Editor |
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Language |
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Wos |
000302117900003 |
Publication Date |
2012-03-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
38 |
Open Access |
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Notes |
; This work was supported by CNPq, FUNCAP (Pronex grant), the “Odysseus” program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), the bilateral program between Flanders and Brazil, and the collaborative program CNPq-FWO-Vl. ; |
Approved |
Most recent IF: 2.366; 2012 IF: 2.313 |
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Call Number |
UA @ lucian @ c:irua:97784 |
Serial |
3699 |
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| Permanent link to this record |
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Author |
Saniz, R.; Partoens, B.; Peeters, F.M. |
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Title |
Green function approach to superconductivity in nanowires |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
14 |
Pages |
144504-144504,7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Superconductivity in nanowires made of weak coupling superconductor materials is investigated using a Green function approach. We show that these are multigap systems in which the ratio Delta(T)/k(B)T(c) is to a large extent similar to what is observed in some high-T-c two-gap systems, such as MgB2 and some of the Fe-based superconductors. On the other hand, because of confinement, the superfluid density has a temperature behavior of the form n(s)(T) = 1 – (T/T-c)(3) near T-c, thus deviating from the BCS behavior for bulk superconductors. |
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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 |
000302290700006 |
Publication Date |
2012-04-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by FWO-Vl and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:97764 |
Serial |
1381 |
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| Permanent link to this record |
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Author |
Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M. |
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Title |
Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
13 |
Pages |
135302-135302,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value. |
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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 |
000302120100007 |
Publication Date |
2012-03-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:97763 |
Serial |
1479 |
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Author |
Kuznetsov, A.S.; Lu, Y.-G.; Turner, S.; Shestakov, M.V.; Tikhomirov, V.K.; Kirilenko, D.; Verbeeck, J.; Baranov, A.N.; Moshchalkov, V.V. |
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Title |
Preparation, structural and optical characterization of nanocrystalline ZnO doped with luminescent Ag-nanoclusters |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Optical materials express |
Abbreviated Journal |
Opt Mater Express |
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Volume |
2 |
Issue |
6 |
Pages |
723-734 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Nanocrystalline ZnO doped with Ag-nanoclusters has been synthesized by a salt solid state reaction. Three overlapping broad emission bands due to the Ag nanoclusters have been detected at about 570, 750 and 900 nm. These emission bands are excited by an energy transfer from the exciton state of the ZnO host when pumped in the wavelength range from 250 to 400 nm. The 900 nm emission band shows characteristic orbital splitting into three components pointing out that the anisotropic crystalline wurtzite host of ZnO is responsible for this feature. Heat-treatment and temperature dependence studies confirm the origin of these emission bands. An energy level diagram for the emission process and a model for Ag nanoclusters sites are suggested. The emission of nanocrystalline ZnO doped with Ag nanoclusters may be applied for white light generation, displays driven by UV light, down-convertors for solar cells and luminescent lamps. |
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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 |
000304953700004 |
Publication Date |
2012-04-30 |
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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 |
2159-3930; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.591 |
Times cited |
|
Open Access |
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Notes |
We are grateful to the Methusalem Funding of Flemish Government for the support of this work. Y.-G. L. and S. T. acknowledge funding from the Fund for Scientific Research Flanders (FWO) for a postdoctoral grant and under grant number G056810N. The microscope used in this study was partially financed by the Hercules Foundation. J.V. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC grant No246791 – COUNTATOMS and ERC Starting Grant 278510 VORTEX. The authors acknowledge the guidance of Prof. G. Van Tendeloo, EMAT Antwerpen University, in transmission electron microscopy study in this work. ECASJO_; |
Approved |
Most recent IF: 2.591; 2012 IF: 2.616 |
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Call Number |
UA @ lucian @ c:irua:97709UA @ admin @ c:irua:97709 |
Serial |
2707 |
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Author |
Ravindra, K.; Stranger, M.; Van Grieken, R.; Sokhi, R.S. |
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Title |
Chemical characterization and source apportionment of fine aerosols |
Type |
H3 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 |
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Keywords |
H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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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Editor |
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Language |
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Wos |
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Publication Date |
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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 |
|
ISBN |
978-1-905313-64-8 |
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 |
no |
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| |
Call Number |
UA @ admin @ c:irua:97558 |
Serial |
7644 |
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| Permanent link to this record |
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| |
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Author |
Dachraoui, W.; Hadermann, J.; Abakumov, A.M.; Tsirlin, A.A.; Batuk, D.; Glazyrin, K.; McCammon, C.; Dubrovinsky, L.; Van Tendeloo, G. |
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| |
Title |
Local oxygen-vacancy ordering and twinned octahedral tilting pattern in the Bi0.81Pb0.19FeO2.905 cubic perovskite |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
| |
Volume |
24 |
Issue |
7 |
Pages |
1378-1385 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The structure of Bi0.81Pb0.19FeO2.905 was investigated on different length scales using a combination of electron diffraction, high-resolution scanning transmission electron microscopy, synchrotron X-ray powder diffraction, and Mössbauer spectroscopy. In the 80300 K temperature range, the average crystal structure of Bi0.81Pb0.19FeO2.905 is a cubic Pm3̅m perovskite with a = 3.95368(3) Å at T = 300 K. The (Pb2+, Bi3+) cations and O2 anions are randomly displaced along the 110 cubic directions, indicating the steric activity of the lone pair on the Pb2+ and Bi3+ cations and a tilting distortion of the perovskite framework. The charge imbalance induced by the heterovalent Bi3+ → Pb2+ substitution is compensated by the formation of oxygen vacancies preserving the trivalent state of the Fe cations. On a short scale, oxygen vacancies are located in anion-deficient (FeO1.25) layers that are approximately 6 perovskite unit cells apart and transform every sixth layer of the FeO6 octahedra into a layer with a 1:1 mixture of corner-sharing FeO4 tetrahedra and FeO5 tetragonal pyramids. The anion-deficient layers act as twin planes for the octahedral tilting pattern of adjacent perovskite blocks. They effectively randomize the octahedral tilting and prevent the cooperative distortion of the perovskite framework. The disorder in the anion sublattice impedes cooperative interactions of the local dipoles induced by the off-center displacements of the Pb and Bi cations. Magnetic susceptibility measurements evidence the antiferromagnetic ordering in Bi0.81Pb0.19FeO2.905 at low temperatures. |
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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 |
000302487500018 |
Publication Date |
2012-03-13 |
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| |
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 |
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| |
Impact Factor |
9.466 |
Times cited |
27 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
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| |
Call Number |
UA @ lucian @ c:irua:97389 |
Serial |
1829 |
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| Permanent link to this record |
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| |
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Author |
Angelomé, P.C.; Heidari Mezerji, H.; Goris, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Bals, S.; Liz-Marzán, L.M. |
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| |
Title |
Seedless synthesis of single crystalline Au nanoparticles with unusual shapes and tunable LSPR in the near-IR |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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| |
Volume |
24 |
Issue |
7 |
Pages |
1393-1399 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The plasmonic properties of metal nanoparticles have acquired great importance because of their potential applications in very diverse fields. Metal nanoparticles with localized surface plasmon resonances (LSPR) in the near-infrared (NIR, 7501300 nm) are of particular interest because tissues, blood, and water display low absorption in this spectral range, thus facilitating biomedical applications. Cetyltrimethylammonium chloride (CTAC) was used to induce the seedless formation of highly anisotropic, twisted single crystalline Au nanoparticles in a single step. The LSPR of the obtained particles can be tuned from 600 nm up to 1400 nm by simply changing the reaction temperature or the reagents concentrations. The tunability of the LSPR is closely associated with significant changes in the final particle morphology, which was studied by advanced electron microscopy techniques (3D Tomography and HAADF-STEM). Kinetic experiments were carried out to establish the growth mechanism, suggesting that slow kinetics together with the complexation of the gold salt precursor to CTAC are key factors favoring the formation of these anisotropic particles. |
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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 |
000302487500020 |
Publication Date |
2012-03-16 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.466 |
Times cited |
42 |
Open Access |
|
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| |
Notes |
Fwo |
Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
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| |
Call Number |
UA @ lucian @ c:irua:97388 |
Serial |
2959 |
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| Permanent link to this record |
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Author |
Aghaei, M.; Lindner, H.; Bogaerts, A. |
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| |
Title |
Effect of a mass spectrometer interface on inductively coupled plasma characteristics : a computational study |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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| |
Volume |
27 |
Issue |
4 |
Pages |
604-610 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
An inductively coupled plasma connected to a mass spectrometer interface (sampling cone) is computationally investigated. Typical plasma characteristics, such as gas flow velocity, plasma temperature and electron density, are calculated in two dimensions (cylindrical symmetry) and compared with and without a mass spectrometer sampling interface. The results obtained from our model compare favorably with experimental data reported in the literature. A dramatic increase in the plasma velocity is reported in the region close to the interface. Furthermore, a cooled metal interface lowers the plasma temperature and electron density on the axial channel very close to the sampling cone but the corresponding values in the off axial regions are increased. Therefore, the effect of the interface strongly depends on the measurement position. It is shown that even a small shift from the actual position of the sampler leads to a considerable change of the results. |
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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 |
000301496700005 |
Publication Date |
2012-02-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.379 |
Times cited |
18 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 3.379; 2012 IF: 3.155 |
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| |
Call Number |
UA @ lucian @ c:irua:97386 |
Serial |
791 |
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| Permanent link to this record |
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Author |
Tirumalasetty, G.K.; van Huis, M.A.; Kwakernaak, C.; Sietsma, J.; Sloof, W.G.; Zandbergen, H.W. |
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Title |
Deformation-induced austenite grain rotation and transformation in TRIP-assisted steel |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Acta materialia |
Abbreviated Journal |
Acta Mater |
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| |
Volume |
60 |
Issue |
3 |
Pages |
1311-1321 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Uniaxial straining experiments were performed on a rolled and annealed Si-alloyed TRIP (transformation-induced plasticity) steel sheet in order to assess the role of its microstructure on the mechanical stability of austenite grains with respect to martensitic transformation. The transformation behavior of individual metastable austenite grains was studied both at the surface and inside the bulk of the material using electron back-scattered diffraction (EBSD) and X-ray diffraction (XRD) by deforming the samples to different strain levels up to about 20%. A comparison of the XRD and EBSD results revealed that the retained austenite grains at the surface have a stronger tendency to transform than the austenite grains in the bulk of the material. The deformation-induced changes of individual austenite grains before and after straining were monitored with EBSD. Three different types of austenite grains can be distinguished that have different transformation behaviors: austenite grains at the grain boundaries between ferrite grains, twinned austenite grains, and embedded austenite grains that are completely surrounded by a single ferrite grain. It was found that twinned austenite grains and the austenite grains present at the grain boundaries between larger ferrite grains typically transform first, i.e. are less stable, in contrast to austenite grains that are completely embedded in a larger ferrite grain. In the latter case, straining leads to rotations of the harder austenite grain within the softer ferrite matrix before the austenite transforms into martensite. The analysis suggests that austenite grain rotation behavior is also a significant factor contributing to enhancement of the ductility. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. 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 |
Oxford |
Editor |
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| |
Language |
|
Wos |
000301157900054 |
Publication Date |
2011-12-19 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1359-6454; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.301 |
Times cited |
80 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 5.301; 2012 IF: 3.941 |
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| |
Call Number |
UA @ lucian @ c:irua:97210 |
Serial |
630 |
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| Permanent link to this record |
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Author |
Nasr Esfahani, D.; Covaci, L.; Peeters, F.M. |
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| |
Title |
Electric-field-induced shift of the Mott metal-insulator transition in thin films |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
85 |
Issue |
8 |
Pages |
085110-085110,8 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The ground-state properties of a paramagnetic Mott insulator at half-filling are investigated in the presence of an external electric field using the inhomogeneous Gutzwiller approximation for a single-band Hubbard model in a slab geometry. We find that the metal-insulator transition is shifted toward higher Hubbard repulsions by applying an electric field perpendicular to the slab. The main reason is the accumulation of charges near the surface. The spatial distribution of site-dependent quasiparticle weight shows that it is maximal in a few layers beneath the surface, while the central sites where the field is screened have a very low quasiparticle weight. Our results show that above a critical-field value, states near the surface will be metallic, while the bulk quasiparticle weight is extremely suppressed but never vanishing, even for large Hubbard repulsions above the bulk zero-field critical value. Below the critical-field value, our results hint toward an insulating state in which the electric field is totally screened and the slab is again at half-filling. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000300240100002 |
Publication Date |
2012-02-14 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:97208 |
Serial |
884 |
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| Permanent link to this record |
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Author |
Carvalho, J.C.N.; Nelissen, K.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M. |
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| |
Title |
Diffusion in a quasi-one-dimensional system on a periodic substrate |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
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| |
Volume |
85 |
Issue |
2:1 |
Pages |
021136-021136,8 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The diffusion of charged particles interacting through a repulsive Yukawa potential, exp(-r/lambda)/r, confined by a parabolic potential in the y direction and subjected to a periodic substrate potential in the x direction is investigated. Langevin dynamic simulations are used to investigate the effect of the particle density, the amplitude of the periodic substrate, and the range of the interparticle interaction potential on the diffusive behavior of the particles. We found that in general the diffusion is suppressed with increasing the amplitude of the periodic potential, but for specific values of the strength of the substrate potential a remarkable increase of the diffusion is found with increasing the periodic potential amplitude. In addition, we found a strong dependence of the diffusion on the specific arrangement of the particles, e. g., single-chain versus multichain configuration. For certain particle configurations, a reentrant behavior of the diffusion is found as a function of the substrate strength due to structural transitions in the ordering of the particles. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
American Institute of Physics |
Place of Publication |
Woodbury (NY) |
Editor |
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| |
Language |
|
Wos |
000300671500007 |
Publication Date |
2012-02-24 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.366 |
Times cited |
9 |
Open Access |
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| |
Notes |
; This work was supported by the Brazilian agencies CNPq and FUNCAP (PRONEX-Grant), the Flemish Science Foundation (FWO-Vl), and the bilateral projects between Flanders and Brazil and the Flemish Science Foundation (FWO-VI) and CNPq. ; |
Approved |
Most recent IF: 2.366; 2012 IF: 2.313 |
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| |
Call Number |
UA @ lucian @ c:irua:97203 |
Serial |
698 |
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| Permanent link to this record |
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| |
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Author |
Krstajić, P.M.; Peeters, F.M. |
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| |
Title |
Remote electron plasmon polaron in graphene |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
85 |
Issue |
8 |
Pages |
085436-085436,5 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The Coulomb interaction and the correlation of a remote electron with a single layer of graphene is investigated in the presence of a magnetic field applied perpendicular to the graphene layer. The remote electron polarizes the electron gas in the graphene layer, which we describe in terms of excitations of virtual plasmons in graphene. The composite quasiparticle formed by electron plus polarization is called a plasmon polaron. The ground-state energy of this quasiparticle is calculated within perturbation theory for remote electrons in different environments. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000300831900012 |
Publication Date |
2012-02-27 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:97202 |
Serial |
2869 |
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| Permanent link to this record |
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Author |
Fang, C.M.; van Huis, M.A.; Thijsse, B.J.; Zandbergen, H.W. |
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| |
Title |
Stability and crystal structures of iron carbides : a comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
85 |
Issue |
5 |
Pages |
054116-054116,7 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Iron carbides play a crucial role in steel manufacturing and processing and to a large extent determine the physical properties of steel products. The modified embedded atom method (MEAM) in combination with Lee's Fe-C potential is a good candidate for molecular dynamics simulations on larger Fe-C systems. Here, we investigate the stability and crystal structures of pure iron and binary iron carbides using MEAM and compare them with the experimental data and quantum-mechanical density functional theory calculations. The analysis shows that the Fe-C potential gives reasonable results for the relative stability of iron and iron carbides. The performance of MEAM for the prediction of the potential energy and the calculated lattice parameters at elevated temperature for pure iron phases and cementite are investigated as well. The conclusion is that Lee's MEAM Fe-C potential provides a promising basis for further molecular dynamics simulations of Fe-C alloys and steels at lower temperatures (up to 800 K). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000300931900004 |
Publication Date |
2012-02-29 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:97201 |
Serial |
3117 |
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| Permanent link to this record |
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| |
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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.; |
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| |
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 |
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| |
Volume |
134 |
Issue |
8 |
Pages |
3737-3747 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
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. |
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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 |
|
Wos |
000301161600027 |
Publication Date |
2012-01-23 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
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 |
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| |
Call Number |
UA @ lucian @ c:irua:97200 |
Serial |
2658 |
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| Permanent link to this record |
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| |
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Author |
Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B. |
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| |
Title |
Strain-induced band gaps in bilayer graphene |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
85 |
Issue |
12 |
Pages |
125403-125403,10 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene. |
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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 |
000301113200005 |
Publication Date |
2012-03-06 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
53 |
Open Access |
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|
| |
Notes |
; The authors would like to acknowledge O. Leenaerts, E. Mariani, K. H. Michel, and J. Schelter for useful discussions. B. V. was financially supported by the Flemish Science Foundation (FWO-Vl). This work was financially supported by the ESF program EuroGraphene under projects CONGRAN and ENTS as well as by the DFG. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:97181 |
Serial |
3168 |
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| Permanent link to this record |
| |
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| |
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Author |
Berdiyorov, G.R.; Hernández-Nieves, A.D.; Milošević, M.V.; Peeters, F.M.; Dominguez, D. |
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| |
Title |
Flux-quantum-discretized dynamics of magnetic flux entry, exit, and annihilation in current-driven mesoscopic type-I superconductors |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
85 |
Issue |
9 |
Pages |
092502-092502,4 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We study nonlinear flux dynamics in a current-carrying type-I superconductor. The stray magnetic field of the current induces the intermediate state, where nucleation of flux domains is discretized to a single fluxoid at a time, while their final shape (tubular or laminar), size, and nucleation rate depend on applied current and edge conditions. The current induces opposite flux domains on opposite sides of the sample, and subsequently drives them to annihilation-which is also discretized, as a sequence of vortex-antivortex pairs. The discretization of both nucleation and annihilation leaves measurable traces in the voltage across the sample and in locally probed magnetization. The reported dynamic phenomena thus provide an unambiguous proof of a flux quantum being the smallest building block of the intermediate state in type-I superconductors. |
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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 |
000301183000002 |
Publication Date |
2012-03-07 |
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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 |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Belgian Science Policy (IAP), the Flemish Science Foundation (FWO-Vl), and the collaborative project FWO-MINCyT (Project No. FW/08/01). G. R. B. and A. D. H acknowledge support from FWO-Vl. A. D. H. and D. D. acknowledge support from CONICET, CNEA, and ANPCyT (Grant No. PICT07-824). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:97180 |
Serial |
1243 |
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| Permanent link to this record |
| |
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| |
|
Author |
Godoi, R.H.M.; Bittencourt, A.V.L.; Hirata, P.Y.; Jafelicci Junior, M.; dos Reis Neto, J.M.; de Souza Sarkis, J.E.; Zara, L.F.; Van Grieken, R. |
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| |
Title |
Caracterização dos sistemas iônicos e particulado no reservatório |
Type |
H3 Book chapter |
| |
Year |
2011 |
Publication |
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Abbreviated Journal |
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| |
Volume |
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Issue |
|
Pages |
170-188
T2 - Eutrofização em reservatórios : gestã |
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| |
Keywords |
H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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 |
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| |
Series Editor |
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Series Title |
|
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 |
|
ISBN |
978-85-7335-286-3 |
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 |
no |
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| |
Call Number |
UA @ admin @ c:irua:97170 |
Serial |
7577 |
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| Permanent link to this record |
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| |
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Author |
Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A. |
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| |
Title |
Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
85 |
Issue |
13 |
Pages |
134301-134301,9 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems. |
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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 |
000302290500001 |
Publication Date |
2012-04-03 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:97160 |
Serial |
3809 |
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| Permanent link to this record |
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Author |
Hellar-Kihampa, H.; Potgieter-Vermaak, S.; van Meel, K.; Gatto Rotondo, G.; Kishimba, M.; Van Grieken, R. |
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Title |
Elemental composition of bottom-sediments from Pangani river basin, Tanzania : lithogenic and anthropogenic sources |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Toxicological and environmental chemistry |
Abbreviated Journal |
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| |
Volume |
94 |
Issue |
3 |
Pages |
525-544 |
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| |
Keywords |
A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
River-bed sediments from the Pangani basin, Tanzania, were characterized for elemental compositions, following contamination risks from rapid expansions of human activities in the area. Samples were collected during two individual seasons and analyzed by high-polarizing beam energy dispersive X-ray fluorescence (EDXRF) for eight major and 14 trace elements. Evaluation of enrichment factors (EFs) was used to investigate the elemental flux and assess the contributions of natural and anthropogenic influences. The abundances of the major elements followed the order Si > Al > Fe > Ca > K > Ti > Mn > P, similar to that of the upper earth's crust, and were generally from the weathering of the bed-rock. The high concentrations of typical anthropogenic trace-elements (Cr < 160 mg kg−1, V < 85 mg kg−1, Ni < 60 mg kg−1, Cu < 87 mg kg−1, La < 90 mg kg−1) coupled with high EFs (>2) in some locations indicated contamination associated with agricultural and industrial activities. Factor analysis extracted five principal components that contributed to 96.0% of the total observed variance. The results indicated that river-bed sediments of the Pangani basin were influenced to a larger extent by lithogenic sources than anthropogenic impacts. |
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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 |
000304276100007 |
Publication Date |
2012-01-16 |
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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 |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0277-2248 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:97080 |
Serial |
7889 |
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| Permanent link to this record |
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| |
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Author |
Godoi, R.H.M.; Hirata, P.Y.; Bitterncourt, A.V.L.; Godoi, A.F.L.; Potgieter-Vermaak, S.; Gatto Rotondo, G.; Van Grieken, R.; et al. |
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| |
Title |
Geochemical assessment of a subtropical reservoir : a case study in Curitiba, Southern Brazil |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Clean : soil, air, water |
Abbreviated Journal |
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| |
Volume |
40 |
Issue |
4 |
Pages |
364-372 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
Suspended particles and dissolved substances in water provide reactive surfaces, influence metabolic activity and contribute to the net sediment deposition. It therefore plays an important part in the ecology and quality of the water mass. The water quality in reservoirs is crucial and it is naturally maintained by flushing and sedimentation, which continuously remove phosphorus from the water. In some reservoirs, however, these removal processes are countered by recycling of ions which could play a key role to start and/or maintain the eutrophic state. The combination of macro-, trace- and microanalysis techniques can be useful to trace pollution sources through a chemical fingerprint, whether be during an acute environmental disaster or a long-term release of pollutants. The water quality and total metal content of reservoir sediments were assessed in a reservoir, situated in the capital of the Paraná State, in the South-Eastern part of Brazil. The goal of this paper was to determine the metal presence in the sediment and metal and ionic speciation in the Green River reservoir water. Water and bed sediment samples, collected from various sites during 2008 and 2009, were investigated using XRF, ICP-OES, ICP-MS, XRD and zeta potential measurements. Based on the results, the heavy metal concentration and chemical composition of the suspended matter in the water samples, as well as the sediment's chemical composition will be discussed. |
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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 |
000302607800005 |
Publication Date |
2012-01-05 |
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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 |
1863-0650 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:96973 |
Serial |
7993 |
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| Permanent link to this record |
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Author |
Wang, B.; Idrissi, H.; Shi, H.; Colla, M.S.; Michotte, S.; Raskin, J.P.; Pardoen, T.; Schryvers, D. |
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Title |
Texture-dependent twin formation in nanocrystalline thin Pd films |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Scripta materialia |
Abbreviated Journal |
Scripta Mater |
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| |
Volume |
66 |
Issue |
11 |
Pages |
866-871 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Nanocrystalline Pd films were produced by electron-beam evaporation and sputter deposition. The electron-beam-evaporated films reveal randomly oriented nanograins with a relatively high density of growth twins, unexpected in view of the high stacking fault energy of Pd. In contrast, sputter-deposited films show a clear 〈1 1 1〉 crystallographic textured nanostructure without twins. These results provide insightful information to guide the generation of microstructures with enhanced strength/ductility balance in high stacking fault energy nanocrystalline metallic thin films. |
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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 |
000303621900007 |
Publication Date |
2012-01-31 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1359-6462; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.747 |
Times cited |
19 |
Open Access |
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| |
Notes |
Iap; Fwo |
Approved |
Most recent IF: 3.747; 2012 IF: 2.821 |
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| |
Call Number |
UA @ lucian @ c:irua:96955 |
Serial |
3566 |
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| Permanent link to this record |
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| |
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Author |
Ribbens, S.; Beyers, E.; Schellens, K.; Mertens, M.; Ke, X.; Bals, S.; Van Tendeloo, G.; Meynen, V.; Cool, P. |
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Title |
Systematic evaluation of thermal and mechanical stability of different commercial and synthetic photocatalysts in relation to their photocatalytic activity |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
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Volume |
156 |
Issue |
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Pages |
62-72 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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| |
Abstract |
The effect of thermal treatment and mechanical stress on the structural and photocatalytic properties of eight different (synthetic and commercial) photocatalysts has been thoroughly investigated. Different mesoporous Ti-based materials were prepared via surfactant based synthesis routes (e.g. Pluronic 123, CTMABr = Cetyltrimethylammonium bromide) or via template-free synthesis routes (e.g. trititanate nanotubes). Also, the stabilizing effect of the NaOH/NH4OH post-treatment on the templated mesoporous materials and their photocatalytic activity was investigated. Furthermore, the thermal and mechanical properties of commercially available titanium dioxides such as P25 Evonik® and Millenium PC500® were studied. The various photocatalysts were analyzed with N2-sorption, X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA) to obtain information concerning the specific surface area, pore volume, crystal structure, morphology, phase transitions, etc. In general, results show that the NaOH post-treatment leads to an increased control of the crystallization process during calcination resulting in a higher thermal stability, but at the same time diminishes the photocatalytic activity. Mesoporous materials in which pre-synthesized nanoparticles are used as titania source have the best mechanical stability whereas the mechanical stability of the nanotubes is the most limited. At increased temperatures and pressures, the tested commercial titanium dioxides lose their superior photocatalytic activity caused by a decreased accessibility of the active sites. The observed changes in adsorption capacities and photocatalytic activities cannot be assigned to one single phenomenon. In this respect, it shows the need to define a general/standard method to compare different photocatalysts. Furthermore, it is shown that the photocatalytic properties do not necessarily deteriorate under thermal stress, but can be improved due to crystallization, even though the initial material is (partially) destroyed. It is shown that the usefulness of a specific type of photocatalyst strongly depends on the application and the temperature/pressure to which it needs to resist. |
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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 |
000303625200010 |
Publication Date |
2012-02-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1387-1811; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.615 |
Times cited |
8 |
Open Access |
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| |
Notes |
Fwo |
Approved |
Most recent IF: 3.615; 2012 IF: 3.365 |
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| |
Call Number |
UA @ lucian @ c:irua:96910 |
Serial |
3466 |
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| Permanent link to this record |
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| |
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Author |
Tytgat, T.; Hauchecorne, B.; Smits, M.; Verbruggen, S.; Lenaerts, S. |
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Title |
Concept and validation of a fully automated photocatalytic test setup |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Journal of laboratory automation |
Abbreviated Journal |
Jala-J Lab Autom |
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| |
Volume |
17 |
Issue |
2 |
Pages |
134-143 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
Photocatalytic activity can be studied by several methods, each with its own strengths and weaknesses. To study photocatalytic activity in an easy, user-friendly, and realistic way, a completely new setup has been built. The setup is modularly constructed around Fourier transform infrared spectroscopy (FTIR) spectroscopy at the heart of it, resulting in great versatility. Complementary software has been written for automatic control of the setup and for processing the generated data. Two pollutants, oil and n-octane, are tested to validate the performance of the setup. These validation experiments confirm the usefulness and added value of the setup in general and of the FTIR detection methodology as well. It becomes clear that a system of online measurements with good repeatability, accuracy, and user-friendliness has been created. |
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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 |
000304775300006 |
Publication Date |
2014-07-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
2211-0682 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.85 |
Times cited |
15 |
Open Access |
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Notes |
; The authors disclosed receipt of the following financial support for the research and/or authorship of this article: This work was supported by a Ph.D. grant (T. Tytgat) funded by the Institute of Innovation by Science and Technology in Flanders (IWT) and by a Ph.D. grant (S. Verbruggen) from the Research Foundation of Flanders (FWO). Other funding was made possible by the University of Antwerp. ; |
Approved |
Most recent IF: 2.85; 2012 IF: 1.457 |
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| |
Call Number |
UA @ admin @ c:irua:96649 |
Serial |
5935 |
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| Permanent link to this record |
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Author |
Smits, M.; Vanpachtenbeke, F.; Horemans, B.; De Wael, K.; Hauchecorne, B.; Van Langenhove, H.; Demeestere, K.; Lenaerts, S. |
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Title |
Effect of operating and sampling conditions on the exhaust gas composition of small-scale power generators |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
PLoS ONE |
Abbreviated Journal |
Plos One |
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| |
Volume |
7 |
Issue |
3 |
Pages |
e32825-e32825,10 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
Small stationary diesel engines, like in generator sets, have limited emission control measures and are therefore responsible for 44% of the particulate matter (PM) emissions in the United States. The diesel exhaust composition depends on operating conditions of the combustion engine. Furthermore, the measurements are influenced by the used sampling method. This study examines the effect of engine loading and exhaust gas dilution on the composition of small-scale power generators. These generators are used in different operating conditions than road-transport vehicles, resulting in different emission characteristics. Experimental data were obtained for gaseous volatile organic compounds (VOC) and PM mass concentration, elemental composition and nitrate content. The exhaust composition depends on load condition because of its effect on fuel consumption, engine wear and combustion temperature. Higher load conditions result in lower PM concentration and sharper edged particles with larger aerodynamic diameters. A positive correlation with load condition was found for K, Ca, Sr, Mn, Cu, Zn and Pb adsorbed on PM, elements that originate from lubricating oil or engine corrosion. The nitrate concentration decreases at higher load conditions, due to enhanced nitrate dissociation to gaseous NO at higher engine temperatures. Dilution on the other hand decreases PM and nitrate concentration and increases gaseous VOC and adsorbed metal content. In conclusion, these data show that operating and sampling conditions have a major effect on the exhaust gas composition of small-scale diesel generators. Therefore, care must be taken when designing new experiments or comparing literature results. |
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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 |
000303836500012 |
Publication Date |
2012-03-19 |
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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 |
|
Series Issue |
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Edition |
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| |
ISSN |
1932-6203 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.806 |
Times cited |
5 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.806; 2012 IF: 3.730 |
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| |
Call Number |
UA @ admin @ c:irua:96545 |
Serial |
5581 |
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| Permanent link to this record |
