| Records |
| Author |
Rather, J.A.; De Wael, K. |
| Title |
C60-functionalized MWCNT based sensor for sensitive detection of endocrine disruptor vinclozolin in solubilized system and wastewater |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
Volume  |
171/172 |
Issue |
|
Pages |
907-915 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
A novel fullerene (C60) functionalized multi-walled carbon nanotubes (MWCNTs) fabricated electrochemical sensor was developed for the sensitive determination of the endocrine disruptor vinclozolin in a solubilized system of cetyltrimethyl ammonium bromide (CTAB). The home-made sensor was characterized by scanning electron microscopy and electrochemical impedance spectroscopy. It was found that the nanocomposite film of C60MWCNTs on GCE exhibits electrocatalytic activity towards vinclozolin reduction and also lowers the reduction overpotential. The influence of the optimization parameters such as pH, effect of CTAB concentration and effect of loading of composite mixture of C60 and MWCNTs on the analytical performance of the sensor was evaluated. Various kinetic parameters such as electron transfer number (n), proton transfer number (m), charge transfer coefficient (α) and diffusion coefficient (D) were also calculated. Under optimized conditions, the squarewave reduction peak current was linear over the concentration range of 2.548.75 μM with the detection and quantification limit of 0.091 μM and 0.3 μM respectively. The fabricated sensor was successfully applied to the detection of vinclozolin in wastewater with good recovery ranging from 97.6 to 103.6%. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000308572700120 |
Publication Date |
2012-06-09 |
| 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 |
26 |
Open Access |
|
| Notes |
; The authors are highly thankful for the mobility grant (Non-Europe Postdoc Fellowship) for one of the authors (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; 2012 IF: 3.535 |
| Call Number |
UA @ admin @ c:irua:100576 |
Serial |
5870 |
| Permanent link to this record |
| |
|
| |
| Author |
Liu, Y.; Norén, L.; Withers, R.L.; Hadermann, J.; Van Tendeloo, G.; Garcia-Garcia, J. |
| Title |
The metastable Ni7\pm xS6 and mixed Ni6\pm x(S1-ySey)5 phases |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
170 |
Issue |
|
Pages |
351-360 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000181875200019 |
Publication Date |
2003-06-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2003 IF: 1.413 |
| Call Number |
UA @ lucian @ c:irua:42054 |
Serial |
2015 |
| Permanent link to this record |
| |
|
| |
| Author |
Morozov, V.A.; Pokholok, K.V.; Lazoryak, B.I.; Malakho, A.P.; Lachgar, A.; Lebedev, O.I.; Van Tendeloo, G. |
| Title |
A new iron oxophosphate SrFe3(PO4)3O with chain-like structure |
Type |
A1 Journal article |
| Year |
2003 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
170 |
Issue |
2 |
Pages |
411-417 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000181875200026 |
Publication Date |
2003-02-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
12 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2003 IF: 1.413 |
| Call Number |
UA @ lucian @ c:irua:54715 |
Serial |
2319 |
| Permanent link to this record |
| |
|
| |
| Author |
Gonzalez-Quiroga, A.; Shtern, V.; Perreault, P.; Vandewalle, L.; Marin, G.B.; Van Geem, K.M. |
| Title |
Intensifying mass and heat transfer using a high-g stator-rotor vortex chamber |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Chemical Engineering And Processing |
Abbreviated Journal |
Chem Eng Process |
| Volume |
169 |
Issue |
|
Pages |
108638-11 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Vortex reactors take advantage of the synergy between enhanced heat and mass transfer rates and multifunctional phenomena at different temporal and spatial scales. Proof-of-concept experiments with our novel and innovative STAtor-Rotor VOrtex Chamber (STARVOC) confirm its advantageous features for the sustainable production of chemicals and fuels. STARVOC is a high-g contactor that uses carrier flow (gas or liquid) tangential injection to drive a rotor attached to low-friction bearings. The vortex chamber inside the rotor contains a secondary phase or phases, such as a solids bed, a liquid layer, or a suspension. Carrier fluid passes through the perforated rotor wall and contacts a densely and uniformly distributed secondary phase with enhanced slip velocities. Experiments focused on pressure profiles, rotor angular velocity, and solids azimuthal velocity. With air as the carrier fluid and different solid particle beds as the secondary phase, STARVOC reached bed azimuthal velocities up to four-fold compared to those reached in Gas-Solid Vortex Units with fully static geometry. These results show its potential to improve interfacial heat and mass transfer rates and take advantage of flow energy and angular momentum. Due to its process intensification capabilities, STARVOC is a promising alternative for the state-of-the-art chemical industry. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
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| Language |
|
Wos |
000704946900008 |
Publication Date |
2021-09-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0255-2701 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.234 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.234 |
| Call Number |
UA @ admin @ c:irua:181062 |
Serial |
8111 |
| Permanent link to this record |
| |
|
| |
| Author |
Gillie, L.J.; Wright, A.J.; Hadermann, J.; Van Tendeloo, G.; Greaves, C. |
| Title |
Synthesis and characterization of the reduced single-layer manganite Sr2MnO3.5+x |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
167 |
Issue |
|
Pages |
145-151 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000177915800018 |
Publication Date |
2002-10-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
25 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2002 IF: 1.671 |
| Call Number |
UA @ lucian @ c:irua:40347 |
Serial |
3420 |
| Permanent link to this record |
| |
|
| |
| Author |
Alvarez-Martin, A.; Kavich, G. |
| Title |
SPME-GC–MS for the off-gassing analysis of a complex museum object |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Microchemical Journal |
Abbreviated Journal |
Microchem J |
| Volume |
167 |
Issue |
|
Pages |
106276 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
| Abstract |
The identification of volatile organic compounds (VOCs) emitted by a complex museum object, composed of materials of different nature, has been optimized by solid-phase microextraction coupled to gas chromatography-mass spectrometry (SPME-GC–MS). The performance of two fiber coatings and four sampling times were tested and compared in order to define the best sampling conditions. The method allowed a fair extraction of volatile and semivolatile compounds emitted naturally by the object, without any type of accelerating aging. In addition, on-fiber derivatization was applied to improve the extraction efficiency and reduce the sampling time of harmful carboxylic acids emitted by the object. The results obtained are of prime importance to show the off-gassing activity of a valuable museum object in order to take further decisions related with its storage and display conditions. |
| 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 |
000662640500001 |
Publication Date |
2021-04-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0026-265x; 0026-265x |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.034 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.034 |
| Call Number |
UA @ admin @ c:irua:181924 |
Serial |
8577 |
| Permanent link to this record |
| |
|
| |
| Author |
Verheijen, M.A.; Meekes, H.; Meijer, G.; Bennema, P.; de Boer, J.L.; van Smaalen, S.; Van Tendeloo, G.; Amelinckx, S.; Muto, S.; van Landuyt, J. |
| Title |
The structure of different phases of pure C70 crystals |
Type |
A1 Journal article |
| Year |
1992 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
| Volume |
166 |
Issue |
|
Pages |
287-297 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
A1992JQ46300026 |
Publication Date |
2002-07-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0301-0104; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.652 |
Times cited |
168 |
Open Access |
|
| Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
| Call Number |
UA @ lucian @ c:irua:4104 |
Serial |
3309 |
| Permanent link to this record |
| |
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| |
| Author |
Morozov, V.A.; Belik, A.A.; Stefanovich, S.Y.; Grebenev, V.V.; Lebedev, O.I.; Van Tendeloo, G.; Lazoryak, B.I. |
| Title |
High-temperature phase transition in the whitlockite-type phosphate Ca9In(PO4)7 |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
165 |
Issue |
2 |
Pages |
278-288 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The double phosphate Ca9In(PO4)(7) was obtained by solid-state reaction and was studied by room and high-temperature Xray powder diffraction, electron diffraction, high-resolution electron microscopy, second-harmonic generation (SHG) technique, differential scanning calorimetry, dielectric and conductivity measurements. The beta-Ca9In(PO4)(7) room-temperature phase is related to the mineral whitlockite and is similar to beta-Ca-3(PO4)(2). It has space group R (3) over barc, with unit cell parameters: a = 10.4008(1) Angstrom, c = 37.272(1) Angstrom, Z = 6. The structure was refined by the Rietveld method (R-wp = 4.69, R-I = 1.81). A reversible first-order beta <----> beta' phase transition of the ferroelectric type with T-c = 902 K is revealed by SHG, differential scanning calorimetry and dielectric measurements. The centrosymmetric beta'-Ca9In(PO4)(7) (973 K) has space group R (3) over barc, a = 10.4611(2) Angstrom, c = 37.874 (1) Angstrom (R-wp = 4.27, R-I = 4.11). Compared to the low-temperature beta-Ca9In(PO4)(7) structure, beta'-Ca9In(PO4)(7) can be described as an orientational disordering of the P1O(4) tetrahedra together with a calcium disordering on the M3 site. (C) 2002 Elsevier Science (USA). |
| 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 |
000175916000010 |
Publication Date |
2002-10-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
57 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2002 IF: 1.671 |
| Call Number |
UA @ lucian @ c:irua:94926 |
Serial |
1467 |
| Permanent link to this record |
| |
|
| |
| Author |
Khasanova, N.R.; Van Tendeloo, G.; Lebedev, O.I.; Amelinckx, S.; Grippa, A.Y.; Abakumov, A.M.; Istomin, S.Y.; D'yachenko, O.G.; Antipov, E.V. |
| Title |
A new structure type of the ternary sulfide Eu1.3Nb1.9S5 |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
164 |
Issue |
2 |
Pages |
345-353 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000174848000020 |
Publication Date |
2002-10-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
2 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2002 IF: 1.671 |
| Call Number |
UA @ lucian @ c:irua:54714 |
Serial |
2334 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaichik, V.I.; Amelinckx, S.; Klinkova, L.A.; Barkovskii, N.V.; Lebedev, O.I.; Van Tendeloo, G. |
| Title |
HREM study of compounds in the Bi-rich part of the Ba-Bi-O system |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
163 |
Issue |
1 |
Pages |
44-64 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000173611000008 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
13 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2002 IF: 1.671 |
| Call Number |
UA @ lucian @ c:irua:54713 |
Serial |
1509 |
| Permanent link to this record |
| |
|
| |
| Author |
Thirumalraj, alamurugan; Palanisamy, S.; Chen, S.-M.; De Wael, K. |
| Title |
A graphene/gelatin composite material for the entrapment of hemoglobin for bioelectrochemical sensing applications |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
| Volume |
163 |
Issue |
7 |
Pages |
265-271 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
In the present work, a novel graphene (GN) and gelatin (GTN) composite was prepared and used as an immobilization matrix for hemoglobin (Hb). Compared with Hb immobilized on a bare, GN or GTN modified glassy carbon electrode (GCE), a stable and pair of well-defined quasi redox couple was observed at an Hb modified GN/GTN composite GCE at a formal potential of −0.306 V versus Ag|AgCl. The direct electrochemical behavior of Hb was greatly enhanced by the presence of both GTN and GN. A heterogeneous electron transfer rate constant (Ks) was calculated as 3.82 s−1 for Hb immobilized at GN/GTN modified GCE, which indicates the fast direct electron transfer of Hb toward the electrode surface. The biosensor shows a stable and wide linear response for H2O2 in the linear response range from 0.1 μM to 786.6 μM with an analytical sensitivity and limit of detection of 0.48 μAμM−1 cm−2 and 0.04 μM, respectively. The fabricated biosensor holds its high selectivity in the presence of potentially active interfering species and metal ions. The biosensor shows its satisfactory practical ability in the commercial contact lens solution and human serum samples. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
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| Language |
|
Wos |
000377412900047 |
Publication Date |
2016-04-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0013-4651 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.259 |
Times cited |
9 |
Open Access |
|
| Notes |
; This project was supported by the Ministry of Science and Technology (project no. NSC1012113M027001MY3), Taiwan (Republic of China). The authors express their sincere thanks to Prof. Bih-Show Lou, Chemistry Division, Center for General Education, Chang Gung University, Tao-Yuan, Taiwan for providing the human serum samples. ; |
Approved |
Most recent IF: 3.259 |
| Call Number |
UA @ admin @ c:irua:132627 |
Serial |
5635 |
| Permanent link to this record |
| |
|
| |
| Author |
Ranjan, R.; Pandey, D.; Schuddinck, W.; Richard, O.; De Meulenaere, P.; van Landuyt, J.; Van Tendeloo, G. |
| Title |
Evolution of crystallographic phases in (Sr1-xCax)TiO3 with composition (x) |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
162 |
Issue |
1 |
Pages |
20-28 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000172586400003 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
45 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:54711 |
Serial |
1098 |
| Permanent link to this record |
| |
|
| |
| Author |
Norén, L.; Van Tendeloo, G.; Withers, R.L. |
| Title |
The real (incommensurate interface modulated) structure of Ni6\pm xSe5 |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
162 |
Issue |
1 |
Pages |
122-127 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000172586400016 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
4 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:54709 |
Serial |
2826 |
| Permanent link to this record |
| |
|
| |
| Author |
McCalla, E.; Prakash, A.S.; Berg, E.; Saubanere, M.; Abakumov, A.M.; Foix, D.; Klobes, B.; Sougrati, M.T.; Rousse, G.; Lepoivre, F.; Mariyappan, S.; Doublet, M.L.; Gonbeau, D.; Novak, P.; Van Tendeloo, G.; Hermann, R.P.; Tarascon, J.M.; |
| Title |
Reversible Li-intercalation through oxygen reactivity in Li-rich Li-Fe-Te oxide materials |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
| Volume |
162 |
Issue |
162 |
Pages |
A1341-A1351 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Lithium-rich oxides are a promising class of positive electrode materials for next generation lithium-ion batteries, and oxygen plays a prominent role during electrochemical cycling either by forming peroxo-like species and/or by irreversibly forming oxygen gas during first charge. Here, we present Li-Fe-Te-O materials which show a tremendous amount of oxygen gas release. This oxygen release accounts for nearly all the capacity during the first charge and results in vacancies as seen by transmission electron microscopy. There is no oxidation of either metal during charge but significant changes in their environments. These changes are particularly extreme for tellurium. XRD and neutron powder diffraction both show limited Changes during cycling and no appreciable change in lattice parameters. A density functional theory study of this material is performed and demonstrates that the holes created on some of the oxygen atoms upon oxidation are partially stabilized through the formation of shorter O-O bonds, i.e. (O-2)(n-) species which on further delithiation show a spontaneous O-2 de-coordination from the cationic network and migration to the now empty lithium layer. The rate limiting step during charge is undoubtedly the diffusion of oxygen either out along the lithium layer or via columns of oxygen atoms. (C) 2015 The Electrochemical Society. All rights reserved. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000355643700030 |
Publication Date |
2015-04-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0013-4651;1945-7111; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.259 |
Times cited |
23 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.259; 2015 IF: 3.266 |
| Call Number |
c:irua:126445 |
Serial |
2903 |
| Permanent link to this record |
| |
|
| |
| Author |
Kazin, P.E.; Abakumov, A.M.; Zaytsev, D.D.; Tretyakov, Y.D.; Khasanova, N.R.; Van Tendeloo, G.; Jansen, M. |
| Title |
Synthesis and crystal structure of Sr2ScBiO6 |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
162 |
Issue |
1 |
Pages |
142-147 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000172586400019 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
3 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:54710 |
Serial |
3426 |
| Permanent link to this record |
| |
|
| |
| Author |
Norén, L.; Ting, V.; Withers, R.L.; Van Tendeloo, G. |
| Title |
An electron and X-ray diffraction investigation of Ni1+xTe2 and Ni1+xSe2CdI2/NiAs type solid solution phases |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
161 |
Issue |
2 |
Pages |
266-273 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000172466400012 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
14 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:54712 |
Serial |
908 |
| Permanent link to this record |
| |
|
| |
| Author |
Abakumov, A.M.; Rozova, M.G.; Pavlyuk, B.P.; Lobanov, M.V.; Antipov, E.V.; Lebedev, O.I.; Van Tendeloo, G.; Ignatchik, O.L.; Ovtchenkov, E.A.; Koksharov, Y.A.; Vasil'ev, A.N. |
| Title |
Synthesis, crystal structure, and magnetic properties of a novel layered manganese oxide Sr2MnGaO5+\delta |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
160 |
Issue |
2 |
Pages |
353-361 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000171215100010 |
Publication Date |
2002-09-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
46 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:54708 |
Serial |
3447 |
| Permanent link to this record |
| |
|
| |
| Author |
Álvarez-Martín, A.; De Winter, S.; Nuyts, G.; Hermans, J.; Janssens, K.; van der Snickt, G. |
| Title |
Multi-modal approach for the characterization of resin carriers in Daylight Fluorescent Pigments |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Microchemical Journal |
Abbreviated Journal |
Microchem J |
| Volume |
159 |
Issue |
|
Pages |
105340 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
| Abstract |
Almost seventy years after artists such as Frank Stella (1936), Andy Warhol (1928-1987), James Rosenquist (1933-2017), Herb Aach (1923-1985) and Richard Bowman (1918-2001) started to incorporate Daylight Fluorescent Pigments (DFPs) in their artworks, the extent of the conservation problems that are associated with these pigments has increased progressively. Since their first appearance on the market, their composition has constantly been improved in terms of permanency. However, conservation practices on the artworks that are used in, are complicated by the fact that the composition of DFPs is proprietary and the information provided by the manufactures is limited. To be able to propose adequate conservation strategies for artworks containing DFPs, a thorough understanding of the DFPs composition must be acquired. In contrast with previous research that concentrated on identification of the coloring dye, this paper focuses on the characterization of the resin, used as the carrier for the dye. The proposed approach, involving ATR-FTIR, SPME-GC-MS and XRF analysis, provided additional insights on the organic and inorganic components of the resin. Using this approach, we investigated historical DFPs and new formulations, as well as different series from the main manufacturing companies (DayGlo, Swada, Radiant Color and Kremer) in order to obtain a full characterization of DFPs used by the artists along the years. First, the initial PCA-assisted ATR-FTIR spectroscopy allowed for an efficient classification of the main monomers in the resin polymer. Next, a further distinction was made by mass spectrometry and XRF which were optimized to allow a more specific classification of the resin and for detection of additives. In this paper we show the potential of SPME-GC-MS, never applied for the characterization of artistic materials, at present undervalued for heritage science purposes. We anticipate that this information will be highly relevant in the future stability studies and for defining (preventive) conservation strategies of fluorescent artworks. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000598761400009 |
Publication Date |
2020-07-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0026-265x; 0026-265x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.8 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.8; 2020 IF: 3.034 |
| Call Number |
UA @ admin @ c:irua:175083 |
Serial |
8286 |
| Permanent link to this record |
| |
|
| |
| Author |
Abakumov, A.M.; Rozova, M.G.; Pavlyuk, B.P.; Lobanov, M.V.; Antipov, E.V.; Lebedev, O.I.; Van Tendeloo, G.; Sheptyakov, D.V.; Balagurov, A.M.; Bourée, F. |
| Title |
Synthesis and crystal structure of novel layered manganese oxide Ca2MnGaO5+\delta |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
158 |
Issue |
1 |
Pages |
100-111 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000168441500015 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
48 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:54707 |
Serial |
3425 |
| Permanent link to this record |
| |
|
| |
| Author |
Hadermann, J.; Van Tendeloo, G.; Abakumov, A.M.; Rozova, M.G.; Antipov, E.V. |
| Title |
HREM study of fluorinated Nd2CuO4 |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
157 |
Issue |
|
Pages |
56-61 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000167634500008 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
7 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:36047 |
Serial |
1510 |
| Permanent link to this record |
| |
|
| |
| Author |
Vassiliev, S.Y.; Laurinavichute, V.K.; Abakumov, A.M.; Govorov, V.A.; Bendovskii, E.B.; Turner, S.; Filatov, A.Y.; Tarasovskii, V.P.; Borzenko, A.G.; Alekseeva, A.M.; Antipov, E.V. |
| Title |
Microstructural aspects of the degradation behavior of SnO2-based anodes for aluminum electrolysis |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
| Volume |
157 |
Issue |
5 |
Pages |
C178-C186 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The performance of SnO2 ceramic anodes doped with copper and antimony oxides was examined in cryolite alumina melts under anodic polarization at different cryolite ratios, temperatures, times, and current densities. The corroded part consists of a narrow strong corrosion zone at the anode surface with damage of the intergrain contacts and a large increase in porosity, a wider moderate corrosion zone with a smaller porosity increase, and a Cu depletion zone, where the ceramic retains its initial microstructure and a slight porosity increase occurs due to the removal of the Cu-rich inclusions. Mechanical destruction of the anode was never observed in the 10100 h tests. A microstructural model of the ceramic was suggested, consisting of grains with an Sb-doped SnO2 grain core surrounded by an ~200 to 500 nm grain shell where SnO2 was simultaneously doped with Sb and Mn+ (M=Cu2+,Fe3+,Al3+). The grains were separated by a few nanometers thick Cu-enriched grain boundaries. Different secondary charge carrier (holes) concentrations and electric conductivities in the grain core and grain shell result in a higher current density at the intergrain regions that leads to their profound degradation, especially in the low temperature acidic melt. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000276555300037 |
Publication Date |
2010-04-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0013-4651; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.259 |
Times cited |
3 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.259; 2010 IF: 2.427 |
| Call Number |
UA @ lucian @ c:irua:82260 |
Serial |
2040 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M.; Neyts, E.C. |
| Title |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
157 |
Issue |
18 |
Pages |
184113-10 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000885260600002 |
Publication Date |
2022-11-14 |
| 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 |
4.4 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.4 |
| Call Number |
UA @ admin @ c:irua:192076 |
Serial |
7266 |
| Permanent link to this record |
| |
|
| |
| Author |
Hadermann, J.; Khasanova, N.R.; Van Tendeloo, G.; Abakumov, A.M.; Rozova, M.G.; Alekseeva, A.M.; Antipov, E.V. |
| Title |
Suppression of modulations in fluorinated Bi-2201 phases |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
156 |
Issue |
|
Pages |
445-451 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000167252000027 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
8 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:36046 |
Serial |
3386 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Tendeloo, G.; Garlea, O.; Darie, C.; Bougerol-Chaillout, C.; Bordet, P. |
| Title |
The fine structure of YCuO2+x delafossite determined by synchrotron powder diffraction and electron microscopy |
Type |
A1 Journal article |
| Year |
2001 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
156 |
Issue |
2 |
Pages |
428-436 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
YCuO2 delafossite crystallizes into two stacking variants; hexagonal 2H or rhombohedral 3R, depending on the preparation conditions. The structure of the fully oxygenated material YCuO2.50 has been determined as orthorhombic (a(O) = 6.1961 Angstrom; b(O) = 11.2158 Angstrom; c(O) = 7.1505 Angstrom; space group Pnma). The structure is based on the hexagonal 2H structure (a(O) = a(H)root3; b(O) = c(H); c(O) = 2a(H)). Upon incomplete oxidation, a different YCuOZ phase with ideal composition YCuO2.33 and lattice parameters a(H root)3, a(H)root3, c(H) is also formed. Diffraction patterns are often very complex because of the presence of planar defects and intergrowth of both phases. Under electron beam irradiation, oxygen is released from the structure and one phase gradually transforms into the other. (C) 2001 Academic Press. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000167252000025 |
Publication Date |
2002-09-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
33 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.299; 2001 IF: 1.614 |
| Call Number |
UA @ lucian @ c:irua:103425 |
Serial |
3581 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M. |
| Title |
Nucleation rates from small scale atomistic simulations and transition state theory |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
155 |
Issue |
14 |
Pages |
144111 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000755502100008 |
Publication Date |
2021-09-30 |
| 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 |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.965 |
| Call Number |
UA @ admin @ c:irua:184937 |
Serial |
8320 |
| Permanent link to this record |
| |
|
| |
| Author |
Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. |
| Title |
Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
154 |
Issue |
4 |
Pages |
044702 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000630495600001 |
Publication Date |
2021-01-28 |
| 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 |
|
Open Access |
OpenAccess |
| Notes |
This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. |
Approved |
Most recent IF: 2.965 |
| Call Number |
EMAT @ emat @c:irua:177566 |
Serial |
6748 |
| Permanent link to this record |
| |
|
| |
| Author |
Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. |
| Title |
Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
154 |
Issue |
11 |
Pages |
114503 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000629831900001 |
Publication Date |
2021-03-17 |
| 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 |
13 |
Open Access |
OpenAccess |
| Notes |
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Approved |
Most recent IF: 2.965 |
| Call Number |
UA @ admin @ c:irua:177579 |
Serial |
6967 |
| Permanent link to this record |
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| |
| Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
| Title |
Free energy barriers from biased molecular dynamics simulations |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
153 |
Issue |
11 |
Pages |
114118 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. |
| 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 |
000574665600004 |
Publication Date |
2020-09-21 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.4 |
Times cited |
|
Open Access |
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| Notes |
Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
| Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
| Permanent link to this record |
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| Author |
Pshirkov, J.S.; Kazakov, S.M.; Abakumov, A.M.; Putilin, S.N.; Antipov, E.V.; Bougerol-Chaillout, C.; Lebedev, O.I.; Van Tendeloo, G. |
| Title |
Synthesis and characterization of new phases: Sr3.75K1.75Bi3O12 and Sr3.1Na2.9Bi3O12 |
Type |
A1 Journal article |
| Year |
2000 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
| Volume |
152 |
Issue |
2 |
Pages |
492-502 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| 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 |
London |
Editor |
|
| Language |
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Wos |
000088056400025 |
Publication Date |
2002-09-18 |
| 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 |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.299 |
Times cited |
2 |
Open Access |
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| Notes |
|
Approved |
Most recent IF: 2.299; 2000 IF: 1.527 |
| Call Number |
UA @ lucian @ c:irua:54706 |
Serial |
3414 |
| Permanent link to this record |
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| |
| Author |
Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
| Title |
Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
152 |
Issue |
16 |
Pages |
164116-164118 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators. |
| 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 |
000531819100001 |
Publication Date |
2020-04-29 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.4 |
Times cited |
14 |
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 the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
| Call Number |
UA @ admin @ c:irua:169543 |
Serial |
6615 |
| Permanent link to this record |
