| Records |
| Author |
Singh, S.K.; Neek-Amal, M.; Peeters, F.M. |
| Title |
Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy |
Type |
A1 Journal article |
| Year |
2014 |
Publication  |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
140 |
Issue |
7 |
Pages |
074304-74309 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000332039900020 |
Publication Date |
2014-02-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
30 |
Open Access |
|
| Notes |
; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
| Call Number |
UA @ lucian @ c:irua:115857 |
Serial |
1002 |
| Permanent link to this record |
| |
|
| |
| Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
96 |
Issue |
10 |
Pages |
7633-7645 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1992HU55700047 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
59 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:4195 |
Serial |
1206 |
| Permanent link to this record |
| |
|
| |
| Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
97 |
Issue |
5 |
Pages |
3530-3536 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1992JL37200072 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
22 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:4197 |
Serial |
1207 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H. |
| Title |
Molecular structure and orientational ordering in solid C60 |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
97 |
Issue |
7 |
Pages |
5155-5162 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1992JR33800062 |
Publication Date |
2002-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
20 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:2973 |
Serial |
2185 |
| Permanent link to this record |
| |
|
| |
| Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
On the effect of centrifugal stretching on the rotational partition function of an asymmetric top |
Type |
A1 Journal article |
| Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
95 |
Issue |
|
Pages |
8374-8389 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1991GR66500062 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
12 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:716 |
Serial |
2434 |
| Permanent link to this record |
| |
|
| |
| Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
On the heat formation of C8 and higher carbon clusters (letter to the editor) |
Type |
A1 Journal article |
| Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
95 |
Issue |
|
Pages |
9420-9421 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
A1991GV82500076 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
27 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:719 |
Serial |
2437 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M.; Neyts, E.C. |
| Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
141 |
Issue |
20 |
Pages |
204104 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000345641400005 |
Publication Date |
2014-11-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
| Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
| Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000265486300036 |
Publication Date |
2009-04-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
| Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
| Permanent link to this record |
| |
|
| |
| Author |
Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P. |
| Title |
Single chain elasticity and thermoelasticity of polyethylene |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
117 |
Issue |
19 |
Pages |
9028-9036 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000178934700046 |
Publication Date |
2002-10-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
5 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
| Call Number |
UA @ lucian @ c:irua:103862 |
Serial |
3018 |
| Permanent link to this record |
| |
|
| |
| Author |
Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. |
| Title |
Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
142 |
Issue |
142 |
Pages |
024902 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000348129700053 |
Publication Date |
2015-01-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
|
| Notes |
; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; |
Approved |
Most recent IF: 2.965; 2015 IF: 2.952 |
| Call Number |
c:irua:123832 |
Serial |
3267 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
122 |
Issue |
6 |
Pages |
064310-64314 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000226918100018 |
Publication Date |
2005-02-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2005 IF: 3.138 |
| Call Number |
UA @ lucian @ c:irua:102740 |
Serial |
3377 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. |
| Title |
Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
126 |
Issue |
6 |
Pages |
064304,1-15 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000244250200008 |
Publication Date |
2007-02-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2007 IF: 3.044 |
| Call Number |
UA @ lucian @ c:irua:63628 |
Serial |
3381 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. |
| Title |
Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
121 |
Issue |
|
Pages |
321 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000222112100035 |
Publication Date |
2004-06-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2004 IF: 3.105 |
| Call Number |
UA @ lucian @ c:irua:47380 |
Serial |
3830 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
| Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
145 |
Issue |
145 |
Pages |
014101 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000379584700003 |
Publication Date |
2016-07-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
| Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
| Call Number |
c:irua:134290 |
Serial |
4099 |
| Permanent link to this record |
| |
|
| |
| Author |
Kandemir, A.; Peeters, F.M.; Sahin, H. |
| Title |
Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
149 |
Issue |
8 |
Pages |
084707 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000444035800044 |
Publication Date |
2018-08-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; |
Approved |
Most recent IF: 2.965 |
| Call Number |
UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 |
Serial |
5115 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Hoecke, L.; Boeye, D.; Gonzalez‐Quiroga, A.; Patience, G.S.; Perreault, P. |
| Title |
Experimental methods in chemical engineering : computational fluid dynamics/finite volume method–CFD/FVM |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
The Canadian journal of chemical engineering |
Abbreviated Journal |
Can J Chem Eng |
| Volume |
|
Issue |
|
Pages |
1-17 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Computational fluid dynamics (CFD) applies numerical methods to solve transport phenomena problems. These include, for example, problems related to fluid flow comprising the Navier--Stokes transport equations for either compressible or incompressible fluids together with turbulence models and continuity equations for single and multi-component (reacting and inert) systems. The design space is first segmented into discrete volume elements (meshing). The finite volume method, the subject of this article, discretizes the equations in time and space to produce a set of non-linear algebraic expressions that are assigned to each volume element-cell. The system of equations is solved iteratively with algorithms like the semi-implicit method for pressure-linked equations (SIMPLE) and the pressure implicit splitting of operators (PISO). CFD is especially useful for testing multiple design elements because it is often faster and cheaper than experiments. The downside is that this numerical method is based on models that require validation to check their accuracy. According to a bibliometric analysis, the broad research domains in chemical engineering include: (1) dynamics and CFD-DEM (2) fluid flow, heat transfer and turbulence, (3) mass transfer and combustion, (4) ventilation and environment, and (5) design and optimization. Here, we review the basic theoretical concepts of CFD and illustrate how to set up a problem in the open-source software OpenFOAM to isomerize n-butane to i-butane in a notched reactor under turbulent conditions. We simulated the problem with 1000, 4000, and 16000 cells. According to the Richardson extrapolation, the simulation underestimates the adiabatic temperature rise by 7% with 16000 cells. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000859840100001 |
Publication Date |
2022-07-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-4034; 1939-019x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.1 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.1 |
| Call Number |
UA @ admin @ c:irua:189284 |
Serial |
7160 |
| Permanent link to this record |
| |
|
| |
| Author |
Delabie, L.; Honoré, M.; Lenaerts, S.; Huyberechts, G.; Roggen, J.; Maes, G. |
| Title |
The effect of sintering and Pd-doping on the conversion of CO to CO2 on SnO2 gas sensor materials |
Type |
A1 Journal article |
| Year |
1997 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
44 |
Issue |
|
Pages |
446-451 |
| Keywords |
A1 Journal article |
| Abstract |
The principal aim of this work is to study the effect of the processes of sintering and Pd doping of SnO2 gas sensor materials on the conversion of CO to CO2. For this purpose, the gas phase above screen printed sensor material is investigated using FTIR spectroscopy, while surface area, porosity and particle size measurements are performed on the SnO2 powders. During sintering, larger agglomerates of primary particles are formed, which results in a larger conversion degree of CO. The effect of Pd doping of the tin dioxide film on the CO conversion is more pronounced. The transformation of CO starts at a lower temperature and the conversion degree increases remarkably. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000071717900035 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 5.401; 1997 IF: 0.858 |
| Call Number |
UA @ admin @ c:irua:82017 |
Serial |
5947 |
| Permanent link to this record |
| |
|
| |
| Author |
Rumyantseva, M.N.; Vladimirova, S.A.; Platonov, V.B.; Chizhov, A.S.; Batuk, M.; Hadermann, J.; Khmelevsky, N.O.; Gaskov, A.M. |
| Title |
Sub-ppm H2S sensing by tubular ZnO-Co3O4 nanofibers |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
307 |
Issue |
|
Pages |
127624 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Tubular ZnO – Co3O4 nanofibers were co-electrospun from polymer solution containing zinc and cobalt acetates. Phase composition, cobalt electronic state and element distribution in the fibers were investigated by XRD, SEM, HRTEM, HAADF-STEM with EDX mapping, and XPS. Bare ZnO has high selective sensitivity to NO and NO2, while ZnO-Co3O4 composites demonstrate selective sensitivity to H2S in dry and humid air. This effect is discussed in terms of transformation of cobalt oxides into cobalt sulfides and change in the acidity of ZnO oxide surface upon cobalt doping. Reduction in response and recovery time is attributed to the formation of a tubular structure facilitating gas transport through the sensitive layer. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000508110400059 |
Publication Date |
2019-12-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
This work was supported by RFBR grants No. 18-03-00091 and No. 18-03-00580. |
Approved |
Most recent IF: NA |
| Call Number |
EMAT @ emat @c:irua:166449 |
Serial |
6343 |
| Permanent link to this record |
| |
|
| |
| Author |
Chizhov, As.; Rumyantseva, Mn.; Drozdov, Ka.; Krylov, Iv.; Batuk, M.; Hadermann, J.; Filatova, Dg.; Khmelevsky, No.; Kozlovsky, Vf.; Maltseva, Ln.; Gaskov, Am. |
| Title |
Photoresistive gas sensor based on nanocrystalline ZnO sensitized with colloidal perovskite CsPbBr3 nanocrystals |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
329 |
Issue |
|
Pages |
129035 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The development of sensor materials of which gas sensitivity activates under light illumination is of great importance for the design of portable gas analyzers with low power consumption. In the present work a ZnO/CsPbBr3 nanocomposite based on nanocrystalline ZnO and colloidal cubic-shaped perovskite CsPbBr3 nanocrystals (NCs) capped by oleic acide and oleylamine was synthesized. The individual materials and obtained nanocomposite are characterized by x-ray diffraction, low-temperature nitrogen adsorption, x-ray photoelectron spectroscopy, high angle annular dark field scanning transmission electron microscopy with energy-dispersive Xray spectroscopy mapping and UV-vis absorption spectroscopy. The spectral dependence of the photoconductivity of the ZnO/CsPbBr3 nanocomposite reveals a well-defined peak that strongly correlates with the its optical absorption spectrum. The nanocomposite ZnO/CsPbBr3 shows enhanced photoresponse under visible light illumination (lambda(max) = 470 nm, 8 mW/cm(2)) in air, oxygen and argone, compared with pure nanocrystalline ZnO. Under periodic illumination in the temperature range of 25-100 degrees C, the ZnO/CsPbBr3 nanocomposite shows a sensor response to 0.5-3.0 ppm NO2, unlike pure nanocrystalline ZnO matrix, which demonstrates sensor sensitivity to NO2 under the same conditions above 100 degrees C. The effects of humidity on the sensor signal and photoresponse are also discussed. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000612060700009 |
Publication Date |
2020-10-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
The reported study was funded by RFBR according to the research project N◦ 18-33-01004 and in part by a grant from the St. Petersburg State University – Event 3-2018 (id: 46380300). Element mapping for sensors were supported by M.V. Lomonosov Moscow State University Program of Development (X-ray fluorescence spectrometer Tornado M4 plus). |
Approved |
Most recent IF: 5.401 |
| Call Number |
EMAT @ emat @c:irua:176123 |
Serial |
6707 |
| Permanent link to this record |
| |
|
| |
| Author |
Parrilla, M.; Montiel, F.N.; Van Durme, F.; De Wael, K. |
| Title |
Derivatization of amphetamine to allow its electrochemical detection in illicit drug seizures |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
337 |
Issue |
|
Pages |
129819 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Amphetamine (AMP) is posing critical issues in our society being one of the most encountered drugs-of-abuse in the current illicit market. The continuous drug production in Europe urges the development of new tools for the rapid on-site determination of illicit drugs such as AMP. However, the direct electrochemical detection of AMP is a challenge because the molecule is non-electroactive at the potential window of conventional graphite SPEs. For this reason, a derivatization step is needed to convert the primary amine into an electroactive oxidizable group. Herein, the rapid electrochemical detection of AMP in seized samples based on the derivatization by 1,2-naphthoquinone-4-sulfonate (NQS) is presented by using square wave voltammetry (SWV) at graphite screen-printed electrodes (SPEs). First, a detailed optimization of the key parameters and the analytical performance is provided. The method showed a sensitivity of 7.9 µA mM-1 within a linear range from 50 to 500 µM, a limit of detection of 22.2 µM, and excellent reproducibility (RSD = 4.3%, n = 5 at 500 µM). Subsequently, the effect of NQS on common cutting agents for the selective detection of AMP is addressed. The comparison of the method with drugs-of-abuse containing secondary and tertiary amines confirms the selectivity of the method. Finally, the concept is applied to quantify AMP in 20 seized samples provided by forensic laboratories, exhibiting an accuracy of 97.3 ± 10.5%. Overall, the fast analysis of samples with the electrochemical profiling of derivatized AMP exhibits a straightforward on-site screening aiming to facilitate the tasks of law enforcement agents in the field. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000640386500001 |
Publication Date |
2021-03-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.401 |
| Call Number |
UA @ admin @ c:irua:176353 |
Serial |
7762 |
| Permanent link to this record |
| |
|
| |
| Author |
Parrilla, M.; Joosten, F.; De Wael, K. |
| Title |
Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
348 |
Issue |
|
Pages |
130659 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000701915600005 |
Publication Date |
2021-08-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.401 |
| Call Number |
UA @ admin @ c:irua:181307 |
Serial |
7912 |
| Permanent link to this record |
| |
|
| |
| Author |
Vorobyeva, N.; Rumyantseva, M.; Filatova, D.; Konstantinova, E.; Grishina, D.; Abakumov, A.; Turner, S.; Gaskov, A. |
| Title |
Nanocrystalline ZnO(Ga) : paramagnetic centers, surface acidity and gas sensor properties |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
182 |
Issue |
|
Pages |
555-564 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Nanocrystalline ZnO and ZnO(Ga) samples with different gallium content were prepared by wet-chemical method. Introduction of gallium leads to the increase of amount of weak acid sites such as surface hydroxyl groups. Gas sensing properties toward 0.22 ppm H2S and NO2 were studied at 100450 °C by DC conductance measurements. The optimal temperature for gas sensing experiments was determined. Sensor signal toward H2S decreases with increase of Ga concentration. The dependence of ZnO(Ga) sensor signal to NO2 on the gallium content has non-monotonous character, which correlates with the change of conductivity of the samples in air and concentration of paramagnetic donor states. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| Language |
|
Wos |
000319488800075 |
Publication Date |
2013-03-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
42 |
Open Access |
|
| Notes |
Hercules; FWO |
Approved |
Most recent IF: 5.401; 2013 IF: 3.840 |
| Call Number |
UA @ lucian @ c:irua:107346 |
Serial |
2250 |
| Permanent link to this record |
| |
|
| |
| Author |
Ionescu, R.; Espinosa, E.H.; Leghrib, R.; Felten, A.; Pireaux, J.-J.; Erni, R.; Van Tendeloo, G.; Bittencourt, C.; Canellas, N.; Llobet, E. |
| Title |
Novel hybrid materials for gas sensing applications made of metal-decorated MWCNTs dispersed on nano-particle metal oxides |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
131 |
Issue |
1 |
Pages |
174-182 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| Language |
|
Wos |
000255426800026 |
Publication Date |
2007-11-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
47 |
Open Access |
|
| Notes |
Pai |
Approved |
Most recent IF: 5.401; 2008 IF: 3.122 |
| Call Number |
UA @ lucian @ c:irua:68872 |
Serial |
2377 |
| Permanent link to this record |
| |
|
| |
| Author |
Ferroni, M.; Carotta, M.C.; Guidi, V.; Martinelli, G.; Ronconi, F.; Richard, O.; van Dyck, D.; van Landuyt, J. |
| Title |
Structural characterization of Nb-TiO2 nanosized thick-films for gas sensing application |
Type |
P1 Proceeding |
| Year |
2000 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
68 |
Issue |
1-3 |
Pages |
140-145 |
| Keywords |
P1 Proceeding; Electron microscopy for materials research (EMAT); Vision lab |
| Abstract |
Pure and Nb-doped TiO2 thick-films were prepared by screen-printing, starting from nanosized powders. Grain growth and crystalline phase modification occurred as consequence of firing at high temperature. It has been shown that niobium addition inhibits grain coarsening and hinders anatase-to-rutile phase transition. These semiconducting films exhibited n-type behavior, while Nb acted as donor-dopant. Gas measurements demonstrated that the films are suitable for CO or NO2 sensing. Microstructural characterization by electron microscopy and differential thermal analysis (DTA) highlights the dependence of gas-sensing behavior on film's properties. (C) 2000 Elsevier Science S.A. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| Language |
|
Wos |
000089218000022 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
51 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 5.401; 2000 IF: 1.470 |
| Call Number |
UA @ lucian @ c:irua:95167 |
Serial |
3223 |
| Permanent link to this record |
| |
|
| |
| Author |
Chizhov, A.S.; Rumyantseva, M.N.; Vasiliev, R.B.; Filatova, D.G.; Drozdov, K.A.; Krylov, I.V.; Abakumov, A.M.; Gaskov, A.M. |
| Title |
Visible light activated room temperature gas sensors based on nanocrystalline ZnO sensitized with CdSe quantum dots |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
205 |
Issue |
|
Pages |
305-312 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
This work reports the study of photoconductivity and visible light activated room temperature gas sensors properties of nanocrystalline ZnO thick films sensitized with colloidal CdSe quantum dots (QDs). Nanocrystalline zinc oxide (ZnO) was synthesized by the precipitation method. Colloidal CdSe quantum dots were obtained by high temperature colloidal synthesis. Sensitization was effectuated by three different procedures including direct adsorption of CdSe QDs stabilized with oleic acid on ZnO surface, anchoring to the ZnO surface through a bifunctional molecule of mercaptopropionic acid (MPA), and coating of CdSe QDs with a monolayer of MPA with subsequent adsorption on ZnO surface. Sensor measurements demonstrated that obtained QD CdSe/ZnO nanocomposites can be used for NO2 detection under visible (green) light illumination at room temperature without any thermal heating. (C) 2014 Elsevier B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| Language |
|
Wos |
000343117600041 |
Publication Date |
2014-09-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
36 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 5.401; 2014 IF: 4.097 |
| Call Number |
UA @ lucian @ c:irua:121107 |
Serial |
3848 |
| Permanent link to this record |
| |
|
| |
| Author |
Ilin, A.; Martyshov, M.; Forsh, E.; Forsh, P.; Rumyantseva, M.; Abakumov, A.; Gaskov, A.; Kashkarov, P. |
| Title |
UV effect on NO2 sensing properties of nanocrystalline In2O3 |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
231 |
Issue |
231 |
Pages |
491-496 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Nanocrystalline indium oxide films with extremely small grains in range of 7-40 nm are prepared by sol-gel method. The influence of grain size on the sensitivity of indium oxide to nitrogen dioxide in low concentration at room temperature is investigated under the UV illumination and without illumination. The sensitivity increases with the decrease of grain sizes when In2O3 is illuminated while in the dark In2O3 with intermediate grain size exhibits the highest response. An explanation of the different behavior of the In2O3 with different grain size sensitivity to NO2 under illumination and in the dark is proposed. We demonstrate that pulsed illumination may be used for NO2 detection at room temperature that significantly reduces the power consumption of sensor. (C) 2016 Elsevier B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| Language |
|
Wos |
000374330900055 |
Publication Date |
2016-03-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
27 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 5.401 |
| Call Number |
UA @ lucian @ c:irua:133630 |
Serial |
4273 |
| Permanent link to this record |
| |
|
| |
| Author |
Rumyantseva, M.N.; Vladimirova, S.A.; Vorobyeva, N.A.; Giebelhaus, I.; Mathur, S.; Chizhov, A.S.; Khmelevsky, N.O.; Aksenenko, A.Y.; Kozlovsky, V.F.; Karakulina, O.M.; Hadermann, J.; Abakumov, A.M.; Gaskov, A.M. |
| Title |
p -CoO x / n -SnO 2 nanostructures: New highly selective materials for H 2 S detection |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Nanostructures p-CoOx/n-SnO2 based on tin oxide nanowires have been prepared by two step CVD technique and characterized in detail by XRD, XRF, XPS, HAADF-STEM imaging and EDX-STEM mapping. Depending on the temperature of decomposition of cobalt complex during the second step of CVD synthesis of nanostructures cobalt oxide forms a coating and/or isolated nanoparticles on SnO2 nanowire surface. It was found that cobalt presents in +2 and +3 oxidation states. The measurements of gas sensor properties have been carried out during exposure to CO (14 ppm), NH3 (21 ppm), and H2S (2 ppm) in dry air. The opposite trends were observed in the effect of cobalt oxide on the SnO2 gas sensitivity when detecting CO or NH3 in comparison to H2S. The decrease of sensor signal toward CO and NH3 was attributed to high catalytic activity of Co3O4 in oxidation of these gases. Contrary, the significant increase of sensor signal in the presence of H2S was attributed to the formation of metallic cobalt sulfide and removal of the barrier between p-CoOx and n-SnO2. This effect provides an excellent selectivity of p-CoOx/n-SnO2 nanostructures in H2S detection. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000414151800068 |
Publication Date |
2017-08-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
13 |
Open Access |
Not_Open_Access: Available from 10.10.2019
|
| Notes |
ERA-Net.Plus, 096 FONSENS ; |
Approved |
Most recent IF: 5.401 |
| Call Number |
EMAT @ emat @c:irua:145926 |
Serial |
4710 |
| Permanent link to this record |
| |
|
| |
| Author |
Moro, G.; Bottari, F.; Sleegers, N.; Florea, A.; Cowen, T.; Moretto, L.M.; Piletsky, S.; De Wael, K. |
| Title |
Conductive imprinted polymers for the direct electrochemical detection of beta-lactam antibiotics: The case of cefquinome |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
297 |
Issue |
297 |
Pages |
126786 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
A biomimetic sensor for cefquinome (CFQ) was designed at multi-walled carbon nanotubes modified graphite screen-printed electrodes (MWCNTs-G-SPEs) as a proof-of-concept for the creation of a sensors array for beta-lactam antibiotics detection in milk. The sensitive and selective detection of antibiotic residues in food and environment is a fundamental step in the elaboration of prevention strategies to fight the insurgence of antimicrobial resistance (AMR) as recommended by authorities around the world (EU, WHO, FDA). The detection strategy is based on the characteristic electrochemical fingerprint of the target antibiotic cefquinome. A conducive electropolymerized molecularly imprinted polymer (MIP) coupled with MWCNTs was found to be the optimal electrode modifier, able to provide an increased selectivity and sensitivity for CFQ detection. The design of CFQ-MIP was facilitated by the rational selection of the monomer, 4-aminobenzoic acid (4-ABA). The electropolymerization process of 4-ABA have not been fully elucidated yet; for this reason a thorough study and optimization of electropolymerization conditions was performed to obtain a conducive and stable poly(4-ABA) film. The modified electrodes were characterized by electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM) and cyclic voltammetry (CV). CFQ-MIP were synthesized at MWCNT-G-SPEs by electropolyrnerization in pH approximate to 1 (0.1 M sulphuric acid) with a monomer:template ratio of 5:1. Two different analytical protocols were tested (single and double step detection) to minimize unspecific adsorptions and improve the sensitivity. Under optimal conditions, the lowest CFQ concentration detectable by square wave voltammetry (SWV) at the modified sensor was 50 nM in 0.1 M phosphate buffer pH 2. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000478562700020 |
Publication Date |
2019-07-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
4 |
Open Access |
|
| Notes |
; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223. This work was also supported by FWO. ; |
Approved |
Most recent IF: 5.401 |
| Call Number |
UA @ admin @ c:irua:161777 |
Serial |
5549 |
| Permanent link to this record |
| |
|
| |
| Author |
Rahemi, V.; Trashin, S.; Hafideddine, Z.; Meynen, V.; Van Doorslaer, S.; De Wael, K. |
| Title |
Enzymatic sensor for phenols based on titanium dioxide generating surface confined ROS after treatment with H2O2 |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
283 |
Issue |
283 |
Pages |
343-348 |
| Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Titanium dioxide (TiO2) is a popular material as host matrix for enzymes. We now evidence that TiO2 can accumulate and retain reactive oxygen species after treatment by hydrogen peroxide (H2O2) and support redox cycling of a phenolic analyte between horseradish peroxidase (HRP) and an electrode. The proposed detection scheme is identical to that of second generation biosensors, but the measuring solution requires no dissolved H2O2. This significantly simplifies the analysis and overcomes issues related to H2O2 being present (or generated) in the solution. The modified electrodes showed rapid stabilization of the baseline, a low noise level, fast realization of a steady-state current response, and, in addition, improved sensitivity and limit of detection compared to the conventional approach, i.e. in the presence of H2O2 in the measuring solution. Hydroquinone, 4-aminophenol, and other phenolic compounds were successfully detected at sub-μM concentrations. Particularly, a linear response in the concentration range between 0.025 and 2 μM and LOD of 24 nM was demonstrated for 4-aminophenol. The proposed sensor design goes beyond the traditional concept with three sensors generations offering a new possibility for the development of enzymatic sensors based on peroxidases and the formation of ROS on titania after treatment with H2O2. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000455854000043 |
Publication Date |
2018-12-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
1 |
Open Access |
|
| Notes |
; The authors thank the University of Antwerp for GOA funding and the Scientific Research-Flanders (FWO) (grant 12T4219N). V. Rahemi is financially supported through a postdoctoral fellowship of the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 5.401 |
| Call Number |
UA @ admin @ c:irua:155665 |
Serial |
5605 |
| Permanent link to this record |
| |
|
| |
| Author |
Rather, J.A.; De Wael, K. |
| Title |
Fullerene-C60 sensor for ultra-high sensitive detection of bisphenol-A and its treatment by green technology |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
176 |
Issue |
|
Pages |
110-117 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Endocrine disruptors (EDCs) are environmental pollutants that, once incorporated into an organism, affect the hormonal balance of humans and various species. Its presence in environment is of great importance in water quality related questions. The proposed method describes the development of an accurate, sensitive and selective sensor for the detection of bisphenol-A (BPA) and its treatment by green technology. A fullerene (C60) fabricated electrochemical sensor was developed for the ultrasensitive detection of BPA. The homemade sensor was characterized by scanning electron microscopy, electrochemical impedance spectroscopy and chronocoulometry. The influence of measuring parameters such as pH and C60 loading on the analytical performance of the sensor was evaluated. Various kinetic parameters such as electron transfer number (n); charge transfer coefficient (α); electrode surface area (A) and diffusion coefficient (D) were also calculated. Under the optimal conditions, the oxidation peak current was linear over the concentration range of 74 nM to 0.23 μM with the detection limit (LOD) of 3.7 nM. The fabricated sensor was successfully applied to the determination of BPA in wastewater samples and it has promising analytical applications for the direct determination of BPA at trace level. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000319867500017 |
Publication Date |
2012-09-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
79 |
Open Access |
|
| Notes |
; The authors are highly thankful for the mobility grant (Non-Europe Postdoc Fellowship) for one of the author (Jahangir Ahmad Rather) supported by the Belgian Federal Science Policy (Belspo) co-funded by the Marie Curie Actions from the European Commission. ; |
Approved |
Most recent IF: 5.401; 2013 IF: 3.840 |
| Call Number |
UA @ admin @ c:irua:101055 |
Serial |
5630 |
| Permanent link to this record |
