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Author | Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. | ||||
Title | Nitrogen fixation by gliding arc plasma : better insight by chemical kinetics modelling | Type | A1 Journal article | ||
Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
Volume | 10 | Issue | 10 | Pages ![]() |
2145-2157 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale HaberBosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000402122100006 | Publication Date | 2017-03-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.226 | Times cited | 42 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 7.226 | |||
Call Number | UA @ lucian @ c:irua:143261 | Serial | 4672 | ||
Permanent link to this record | |||||
Author | Shpanchenko, R.V.; Chyornaya, V.V.; Abakumov, A.M.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G.; Kaul, E.; Geibel, C.; Sheptyakov, D.; Balagurov, A.M. | ||||
Title | Crystal structure and magnetic properties of novel reduced V(IV)-based oxide Pb2V5O12 | Type | A1 Journal article | ||
Year | 2001 | Publication | Zeitschrift für anorganische und allgemeine Chemie | Abbreviated Journal | Z Anorg Allg Chem |
Volume | 627 | Issue | Pages ![]() |
2143-2150 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Leipzig | Editor | ||
Language | Wos | 000171339000023 | Publication Date | 2002-08-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0044-2313;1521-3749; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.144 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 1.144; 2001 IF: 1.165 | |||
Call Number | UA @ lucian @ c:irua:36048 | Serial | 560 | ||
Permanent link to this record | |||||
Author | Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. | ||||
Title | Self-limiting oxidation in small-diameter Si nanowires | Type | A1 Journal article | ||
Year | 2012 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 24 | Issue | 11 | Pages ![]() |
2141-2147 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core I ultrathin SiO2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiOx (x <= 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation process. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000305092600021 | Publication Date | 2012-05-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 45 | Open Access | |
Notes | Approved | Most recent IF: 9.466; 2012 IF: 8.238 | |||
Call Number | UA @ lucian @ c:irua:99079 | Serial | 2976 | ||
Permanent link to this record | |||||
Author | Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. | ||||
Title | Large CO2 uptake on a monolayer of CaO | Type | A1 Journal article | ||
Year | 2017 | Publication | Journal of materials chemistry A : materials for energy and sustainability | Abbreviated Journal | J Mater Chem A |
Volume | 5 | Issue | 5 | Pages ![]() |
2110-2114 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000395074300035 | Publication Date | 2016-12-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7488; 2050-7496 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.867 | Times cited | 2 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 8.867 | ||
Call Number | UA @ lucian @ c:irua:142034 | Serial | 4556 | ||
Permanent link to this record | |||||
Author | Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. | ||||
Title | Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling | Type | A1 Journal Article | ||
Year | 2017 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
Volume | 10 | Issue | 10 | Pages ![]() |
2110-2110 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale Haber–Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which lowtemperature plasma technology might play an important role. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2017-05-11 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1864-5631 | ISBN | Additional Links | ||
Impact Factor | 7.226 | Times cited | Open Access | Not_Open_Access | |
Notes | This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No.657304), by the FWO project (grant G.0383.16 N) and by the EU project MAPSYN: Microwave, Acoustic and Plasma assisted SYNthesis, under the grant agreement no. CP-IP 309376 of the European Community’s Seventh Framework Program. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 7.226 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 4573 | ||
Permanent link to this record | |||||
Author | Neyts, E.; Bogaerts, A. | ||||
Title | Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study | Type | A1 Journal article | ||
Year | 2006 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 8 | Issue | 17 | Pages ![]() |
2066-2071 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000236970300011 | Publication Date | 2006-03-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 7 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2006 IF: 2.892 | |||
Call Number | UA @ lucian @ c:irua:57353 | Serial | 1625 | ||
Permanent link to this record | |||||
Author | Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. | ||||
Title | Cephalosporin antibiotics : electrochemical fingerprints and core structure reactions investigated by LC-MSMS | Type | A1 Journal article | ||
Year | 2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 91 | Issue | 3 | Pages ![]() |
2035-2041 |
Keywords | A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre | ||||
Abstract | Electrochemistry and exploiting electrochemical fingerprints is a potent approach to address newly emerging surveillance needs, for instance for antibiotics. However, a comprehensive insight in the electrochemical oxidation behaviour and mechanism is re-quired for this sensing strategy. To address the lack in knowledge of the voltammetric behaviour of the cephalosporins antibiotics, a selection of cephalosporin antibiotics and two main intermediates were subjected to an electrochemical study of their redox behaviour by means of pulsed voltammetric techniques and small-scale electrolysis combined with HPLC-MS/MS analyses. Sur-prisingly, the detected oxidation products did not fit the earlier suggested oxidation of the sulfur group to the corresponding sul-foxide. The influence of different side chains, both at the three and the seven position of the β-lactam core structure on the elec-trochemical fingerprint were investigated. Additional oxidation signals at lower potentials were elucidated and linked to different side chains. These signals were further exploited to allow simultaneous detection of different cephalosporins in one voltammetric sweep. These fundamental insights can become the building blocks for an new on-site screening method. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000458220300055 | Publication Date | 2019-01-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.32 | Times cited | 6 | Open Access | |
Notes | ; The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, Grant 1S 37658 17N. ; | Approved | Most recent IF: 6.32 | ||
Call Number | UA @ admin @ c:irua:156046 | Serial | 5497 | ||
Permanent link to this record | |||||
Author | Kovba, M.L.; Skolis, Y.Y.; Abakumov, A.M.; Hadermann, J.; Sukhushina, I.S. | ||||
Title | The synthesis and thermodynamic properties of strontium fluoromanganite Sr2.5Mn6O12.5-\deltaF2 | Type | A1 Journal article | ||
Year | 2010 | Publication | Russian journal of physical chemistry A | Abbreviated Journal | Russ J Phys Chem A+ |
Volume | 84 | Issue | 12 | Pages ![]() |
2033-2038 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The existence of the [SrF(0.8)O(0.1)](2.5)[Mn(6)O(12)] = Sr(2.5)Mn(6)O(12.5 – delta)F(2) compound was established in the SrO-Mn(2)O(3)-SrF(2) system at 900A degrees C and p(O(2)) = 1 atm. The crystal structure of strontium fluoromanganite was determined from the X-ray powder diffraction data, electron diffraction, and high-resolution electron microscopy. It can be described in the monoclynic system with four Miller hklm indices: hklm: H = h a* + k b* + l c (1) (*) + m q (1), q (1), q (1) = c (2) (*) = gamma c (1) (*) , gamma a parts per thousand 0.632, a a parts per thousand a a parts per thousand 9.72 , b a parts per thousand 9.55 , c (1) a parts per thousand 2.84 , c (2) a parts per thousand 4.49 , monoclinic angle gamma a parts per thousand 95.6A degrees. The electromotive force method with a solid fluorine ion electrolyte was used to refine the composition of fluoromanganite and determine the thermodynamic functions of its formation from phases neighboring in the phase diagram (SrMn(3)O(6), Mn(2)O(3), SrF(2), and oxygen), Delta GA degrees, kJ/mol = -(111.7 +/- 1.9) + (89.5 +/- 1.5) x 10(-3) T. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000284775000004 | Publication Date | 2011-02-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0036-0244;1531-863X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 0.581 | Times cited | 1 | Open Access | |
Notes | Approved | Most recent IF: 0.581; 2010 IF: 0.503 | |||
Call Number | UA @ lucian @ c:irua:99190 | Serial | 3601 | ||
Permanent link to this record | |||||
Author | Hamon, A.-L.; Verbeeck, J.; Schryvers, D.; Benedikt, J.; van den Sanden, R.M.C.M. | ||||
Title | ELNES study of carbon K-edge spectra of plasma deposited carbon films | Type | A1 Journal article | ||
Year | 2004 | Publication | Journal of materials chemistry | Abbreviated Journal | J Mater Chem |
Volume | 14 | Issue | Pages ![]() |
2030-2035 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Electron energy loss spectroscopy was used to investigate the bonding of plasma deposited carbon films. The experimental conditions include the use of a specific collection angle for which the shape of the spectra is free of the orientation dependency usually encountered in graphite due to its anisotropic structure. The first quantification process of the energy loss near-edge structure was performed by a standard fit of the collected spectrum, corrected for background and multiple scattering, with three Gaussian functions followed by a comparison with the graphite spectrum obtained under equivalent experimental conditions. In a second approach a fitting model directly incorporating the background subtraction and multiple scattering removal was applied. The final numerical results are interpreted in view of the deposition conditions of the films and the actual fitting procedure with the related choice of parameters. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000222312500017 | Publication Date | 2004-06-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0959-9428;1364-5501; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.626 | Times cited | 61 | Open Access | |
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:48782UA @ admin @ c:irua:48782 | Serial | 1025 | ||
Permanent link to this record | |||||
Author | Iyikanat, F.; Yagmurcukardes, M.; Senger, R.T.; Sahin, H. | ||||
Title | Tuning electronic and magnetic properties of monolayer \alpha-RuCl3 by in-plane strain | Type | A1 Journal article | ||
Year | 2018 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 6 | Issue | 8 | Pages ![]() |
2019-2025 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer -RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 (B) and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer -RuCl3 is a promising material in nanoscale device applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000426483800015 | Publication Date | 2018-01-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | 16 | 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 number 116C073. H. S. also acknowledges support from Bilim Akademisi-The Science Academy, Turkey, under the BAGEP program. ; | Approved | Most recent IF: 5.256 | ||
Call Number | UA @ lucian @ c:irua:149900UA @ admin @ c:irua:149900 | Serial | 4952 | ||
Permanent link to this record | |||||
Author | Lander, L.; Rousse, G.; Batuk, D.; Colin, C.V.; Dalla Corte, D.A.; Tarascon, J.-M. | ||||
Title | Synthesis, structure, and electrochemical properties of k-based sulfates K2M2(SO4)3) with M = Fe and Cu | Type | A1 Journal article | ||
Year | 2017 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
Volume | 56 | Issue | 4 | Pages ![]() |
2013-2021 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Stabilizing new host structures through potassium extraction from K-based polyanionic materials has been proven to be an interesting approach to develop new Li+/Na+ insertion materials. Pursuing the same trend, we here report the feasibility of preparing langbeinite “Fe-2(SO4)(3)” via electrochemical and chemical oxidation of K2Fe2(SO4)(3). Additionally, we succeeded in stabilizing a new K2Cu2(SO4)(3) phase via a solid-state synthesis approach. This novel compound crystallizes in a complex orthorhombic structure that differs from that of langbeinite as deduced from synchrotron X-ray and neutron powder diffraction. Electrochemically, the performance of this new phase is limited, which we explain in terms of sluggish diffusion kinetics. We further show that K2Cu2(SO4)(3) decomposes into K2Cu3O(SO4)(3) on heating, and we report for the first time the synthesis of fedotovite K2Cu3O(SO4)(3). Finally, the fundamental attractiveness of these S = 1/2 systems for physicists is examined by neutron magnetic diffraction, which reveals the absence of a long-range ordering of Cu2+ magnetic moments down to 1.5 K. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Easton, Pa | Editor | ||
Language | Wos | 000394736600027 | Publication Date | 2017-01-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.857 | Times cited | 13 | Open Access | Not_Open_Access |
Notes | ; We thank Matthieu Courty for performing TGA/DSC measurements. Use of the 11-BM mail service of the APS at Argonne National Laboratory was supported by the U.S. Department of Energy under Contract DE-AC02-06CH11357 and is acknowledged. The French CRG D1B is acknowledged for allocating neutron beamtime. L.L. thanks the ANR “Hipolite” for the Ph.D. funding. ; | Approved | Most recent IF: 4.857 | ||
Call Number | UA @ lucian @ c:irua:142531 | Serial | 4692 | ||
Permanent link to this record | |||||
Author | Hadermann, J.; Abakumov, A.M.; Van Rompaey, S.; Mankevich, A.S.; Korsakov, I.E. | ||||
Title | Comment on ALaMn2O6-y (A = K, Rb): novel ferromagnetic manganites exhibiting negative giant magnetoresistance | Type | Editorial | ||
Year | 2009 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 21 | Issue | 9 | Pages ![]() |
2000-2001 |
Keywords | Editorial; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000265781000036 | Publication Date | 2009-04-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 9.466; 2009 IF: 5.368 | |||
Call Number | UA @ lucian @ c:irua:77055 | Serial | 411 | ||
Permanent link to this record | |||||
Author | Dendooven, J.; Goris, B.; Devloo-Casier, K.; Levrau, E.; Biermans, E.; Baklanov, M.R.; Ludwig, K.F.; van der Voort, P.; Bals, S.; Detavernier, C. | ||||
Title | Tuning the pore size of ink-bottle mesopores by atomic layer deposition | Type | A1 Journal article | ||
Year | 2012 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 24 | Issue | 11 | Pages ![]() |
1992-1994 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000305092600002 | Publication Date | 2012-05-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 52 | Open Access | |
Notes | Fwo | Approved | Most recent IF: 9.466; 2012 IF: 8.238 | ||
Call Number | UA @ lucian @ c:irua:99078 | Serial | 3760 | ||
Permanent link to this record | |||||
Author | Tan, X.; Stephens, P.W.; Hendrickx, M.; Hadermann, J.; Segre, C.U.; Croft, M.; Kang, C.-J.; Deng, Z.; Lapidus, S.H.; Kim, S.W.; Jin, C.; Kotliar, G.; Greenblatt, M. | ||||
Title | Tetragonal Cs1.17In0.81Cl3 : a charge-ordered indium halide perovskite derivative | Type | A1 Journal article | ||
Year | 2019 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 31 | Issue | 6 | Pages ![]() |
1981-1989 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Polycrystalline samples of Cs1.17In0.81Cl3 were prepared by annealing a mixture of CsCl, InCl, and InCl3, stoichiometric for the targeted CsInCl3. Synchrotron powder X-ray diffraction refinement and chemical analysis by energy dispersive X-ray indicated that Cs1.17In0.81Cl3, a tetragonal distorted perovskite derivative (I4/m), is the thermodynamically stable product. The refined unit cell parameters and space group were confirmed by electron diffraction. In the tetragonal structure, In+ and In3+ are located in four different crystallographic sites, consistent with their corresponding bond lengths. In1, In2, and In3 are octahedrally coordinated, whereas In4 is at the center of a pentagonal bipyramid of Cl because of the noncooperative octahedral tilting of In4Cl6. The charged-ordered In+ and In3+ were also confirmed by X-ray absorption and Raman spectroscopy. Cs1.17In0.81Cl3 is the first example of an inorganic halide double perovskite derivative with charged-ordered In+ and In3+. Band structure and optical conductivity calculations were carried out with both generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) approach; the GGA calculations estimated the band gap and optical band gap to be 2.27 eV and 2.4 eV, respectively. The large and indirect band gap suggests that Cs1.17In0.81Cl3 is not a good candidate for photovoltaic application. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000462950400017 | Publication Date | 2019-02-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 6 | Open Access | OpenAccess |
Notes | ; M.G. and X.T. were supported by the Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy under DOE Grant No. DE-FOA-0001276. M.G. also acknowledges support of NSF-DMR-1507252 grant. G.K. and C.-J.K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. The use of the Advanced Photon Source at the Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The works at IOPCAS were supported by NSF & MOST of China through research projects. ; | Approved | Most recent IF: 9.466 | ||
Call Number | UA @ admin @ c:irua:159413 | Serial | 5262 | ||
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Author | Bugani, S.; Modugno, F.; Lucejko, J.J.; Giachi, G.; Cagno, S.; Cloetens, P.; Janssens, K.; Morselli, L. | ||||
Title | Study on the impregnation of archaeological waterlogged wood with consolidation treatments using synchrotron radiation microtomography | Type | A1 Journal article | ||
Year | 2009 | Publication | Analytical and bioanalytical chemistry | Abbreviated Journal | Anal Bioanal Chem |
Volume | 395 | Issue | 7 | Pages ![]() |
1977-1985 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | In favourable conditions of low temperature and low oxygen concentration, archaeological waterlogged wooden artefacts, such as shipwrecks, can survive with a good state of preservation. Nevertheless, anaerobic bacteria can considerably degrade waterlogged wooden objects with a significant loss in polysaccharidic components. Due to these decay processes, wood porosity and water content increase under ageing. In such conditions, the conservation treatments of archaeological wooden artefacts often involve the replacement of water with substances which fill the cavities and help to prevent collapse and stress during drying. The treatments are very often expensive and technically difficult, and their effectiveness very much depends on the chemical and physical characteristics of the substances used for impregnation. Also important are the degree of cavity-filling, penetration depth and distribution in the structure of the wood. In this study, the distribution in wood cavities of some mixtures based on polyethylene glycols and colophony, used for the conservation of waterlogged archaeological wood, was investigated using synchrotron radiation X-ray computed microtomography (SR-A mu CT). This non-destructive imaging technique was useful for the study of the degraded waterlogged wood and enabled us to visualise the morphology of the wood and the distribution of the materials used in the wood treatments. The study has shown how deposition is strictly related to the dimension of the wooden cavities. The work is currently proceeding with the comparison of synchrotron observations with the data of the solutions viscosity and with those of the properties imparted to the wood by the treatments. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000272017000005 | Publication Date | 2009-09-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1618-2642 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.431 | Times cited | 30 | Open Access | |
Notes | Approved | Most recent IF: 3.431; 2009 IF: 3.480 | |||
Call Number | UA @ admin @ c:irua:94493 | Serial | 5853 | ||
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Author | Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 19 | Pages ![]() |
1945-1952 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000394426400027 | Publication Date | 2016-12-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 19 | Open Access | OpenAccess |
Notes | We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @ c:irua:140835 | Serial | 4421 | ||
Permanent link to this record | |||||
Author | Sóti, V.; Jacquet, N.; Apers, S.; Richel, A.; Lenaerts, S.; Cornet, I. | ||||
Title | Monitoring the laccase reaction of vanillin and poplar hydrolysate | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of chemical technology and biotechnology | Abbreviated Journal | J Chem Technol Biot |
Volume | 91 | Issue | 6 | Pages ![]() |
1914-1922 |
Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE) | ||||
Abstract | BACKGROUND Laccase is an intensively researched enzyme for industrial use. Except for decolorisation measurements, HPLC analysis is the conventional method for monitoring the phenolic removal during laccase enzyme reaction. This paper reports an investigation of the continuous UV absorbance follow-up of the laccase reaction with steam pretreated poplar hydrolysate. RESULTS Vanillin was used as a model substrate and lignocellulose xylose rich fraction (XRF) as a biologically complex substrate for laccase detoxification. The reaction was followed by HPLC-UV as well as by UV spectrometric measurements. Results suggest that the reaction can be successfully monitored by measuring the change of UV absorbance at 280 nm, without previous compound separation. In case of XRF experiments the spectrophotometric follow-up is especially useful, as HPLC analysis takes a long time and provides less information than in case of single substrates. The method seems to be suitable for optimization and process control. CONCLUSION The obtained results can help to construct a fast, easy and straightforward monitoring system for laccase-phenolic substrate reactions. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000375768300040 | Publication Date | 2015-07-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0268-2575; 1097-4660 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.135 | Times cited | 3 | Open Access | |
Notes | ; This research is financed by the University of Antwerp (project number 15 FA100 002). ; | Approved | Most recent IF: 3.135 | ||
Call Number | UA @ admin @ c:irua:127694 | Serial | 5972 | ||
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Author | Turner, S.; Verbeeck, J.; Ramezanipour, F.; Greedan, J.E.; Van Tendeloo, G.; Botton, G.A. | ||||
Title | Atomic resolution coordination mapping in Ca2FeCoO5 brownmillerite by spatially resolved electron energy-loss spectroscopy | Type | A1 Journal article | ||
Year | 2012 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 24 | Issue | 10 | Pages ![]() |
1904-1909 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Using a combination of high-angle annular dark field scanning transmission electron microscopy and atomically resolved electron energy-loss spectroscopy at high energy resolution in an aberration-corrected electron microscope, we demonstrate the capability of coordination mapping in complex oxides. Brownmillerite compound Ca2FeCoO5, consisting of repetitive octahedral and tetrahedral coordination layers with Fe and Co in a fixed 3+ valency, is selected to demonstrate the principle of atomic resolution coordination mapping. Analysis of the Co-L2,3 and the Fe-L2,3 edges shows small variations in the fine structure that can be specifically attributed to Co/Fe in tetrahedral or in octahedral coordination. Using internal reference spectra, we show that the coordination of the Fe and Co atoms in the compound can be mapped at atomic resolution. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000304237500024 | Publication Date | 2012-04-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 33 | Open Access | |
Notes | A.M. Abakumov is thanked for fruitful discussions. S.T. gratefully acknowledges the Fund for Scientific Research Flanders (FWO). J.E.G. and GAB. acknowledge the support of the NSERC of Canada through Discovery Grants. The Canadian Centre for Electron Microscopy is a National Facility supported by NSERC and McMaster University and was funded by the Canada Foundation for Innovation and the Ontario Government. Part of this work was supported by funding from the European Research Council under the FP7, ERC Grant N 246791 COUNTATOMS and ERC Starting Grant N 278510 VORTEX. The EMAT microscope is partially funded by the Hercules fund of the Flemish Government. ECASJO_; | Approved | Most recent IF: 9.466; 2012 IF: 8.238 | ||
Call Number | UA @ lucian @ c:irua:98379UA @ admin @ c:irua:98379 | Serial | 175 | ||
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Author | Sanchis-Gual, R.; Susic, I.; Torres-Cavanillas, R.; Arenas-Esteban, D.; Bals, S.; Mallah, T.; Coronado-Puchau, M.; Coronado, E. | ||||
Title | The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles | Type | A1 Journal article | ||
Year | 2021 | Publication | Chemical Communications | Abbreviated Journal | Chem Commun |
Volume | 57 | Issue | 15 | Pages ![]() |
1903-1906 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We have developed a general protocol for the preparation of hybrid nanostructures formed by nanoparticles (NPs) of molecule-based magnets based on Prussian Blue Analogues (PBAs) decorated with plasmonic Au NPs of different shapes. By adjusting the pH, Au NPs can be attached preferentially along the edges of the PBA or randomly on the surface. The protocol allows tuning the plasmonic properties of the hybrids in the whole visible spectrum. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000620719300011 | Publication Date | 2021-01-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-7345 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.319 | Times cited | 5 | Open Access | OpenAccess |
Notes | European Commission, COST Action MOLSPIN CA15128 ERC Advanced Grant Mol-2D 788222 ERC Consolidator Grant REALNANO 815128 Grant Agreement No. 731019 (EUSMI) ; Ministry of Education and Science of the Russian Federation, No. 14.W03.31.0001 ; Ministerio de Ciencia, Innovación y Universidades, Maria de Maeztu CEX2019-000919-M Project MAT2017-89993-R ; Generalitat Valenciana, PROMETEO/2017/066 iDiFEDER/2018/061 ; sygma; | Approved | Most recent IF: 6.319 | ||
Call Number | EMAT @ emat @c:irua:176542 | Serial | 6702 | ||
Permanent link to this record | |||||
Author | Müller, M.; Turner, S.; Lebedev, O.I.; Wang, Y.; Van Tendeloo, G.; Fischer, R.A. | ||||
Title | Au@MOF-5 and Au/Mox@MOF-5 (M = Zn, Ti; x = 1, 2) : preparation and microstructural characterisation | Type | A1 Journal article | ||
Year | 2011 | Publication | European journal of inorganic chemistry | Abbreviated Journal | Eur J Inorg Chem |
Volume | Issue | 12 | Pages ![]() |
1876-1887 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The Zn-carboxylate-based porous coordination polymer MOF-5 [Zn4O(bdc)3] and the metal oxide loaded materials ZnO@MOF-5 and TiO2@MOF-5 were loaded in a second step with the precursor [ClAuCO] to yield intermediate materials denoted as [ClAuCO]@MOF-5, [ClAuCO]/ZnO@MOF-5 and [ClAuCO]/TiO2@MOF-5. These composites were decomposed to Au@MOF-5, Au/ZnO@MOF-5 and Au/TiO2@MOF-5 under hydrogen at 100 °C. The nanoparticle-loaded hybrid materials were characterised by powder X-ray diffraction (PXRD), IR spectroscopy, X-ray photoelectron spectroscopy (XPS) and N2 sorption measurements, which reveal an intact MOF-5 structure that maintains a high specific surface area. For Au@MOF-5, crystalline Au nanoparticles were distributed over the MOF matrix in a homogeneous fashion with a size of ca. 13 nm, evidenced by high resolution transmission electron microscopy. In the case of Au/ZnO@MOF-5, the Au and metal oxide particles of a few nm in size were coexistent in a given volume of the MOF-5 matrix and were not separated in different crystalline MOF particles. For the TiO2 loaded materials the oxide is preferentially located near the outer surface of the MOF particles, leading to an increase of larger exterior Au particles in comparison to very small interior Au particles as observed for the other materials. Au@MOF-5, Au/ZnO@MOF-5 and Au/TiO2@MOF-5 were tested in liquid-phase oxidation of alcohols. Preliminary results show a high activity for the Au loaded materials in this reaction. This observation is attributed to the microstructure of the composites with very small Au particles distributed homogeneously over the MOF matrix. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000289644300004 | Publication Date | 2011-03-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1434-1948; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.444 | Times cited | 75 | Open Access | |
Notes | Fwo; Esteem 026019 | Approved | Most recent IF: 2.444; 2011 IF: 3.049 | ||
Call Number | UA @ lucian @ c:irua:88644 | Serial | 205 | ||
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Author | Luhrs, C.C.; Molins, E.; Van Tendeloo, G.; Beltran-Porter, D.; Fuertes, A. | ||||
Title | Crystal structure of Bi6Sr8-xCa3+xO22(-0.5\leq x\leq1.7): a mixed valence bismuth oxide related to perovskite | Type | A1 Journal article | ||
Year | 1998 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 10 | Issue | 7 | Pages ![]() |
1875-1881 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The crystal structure of BiSr8-xCa3+xO22 has been determined by single-crystal X-ray diffraction. This phase is the same as Bi9Sr11Ca5Oy that was previously studied by several authors as a secondary phase in the Bi-Sr-Ca-Cu-O system and coexists in thermodynamic equilibrium with the superconductors Bi2Sr2CuO6 and Bi2Sr2CaCu2O8 It crystallizes in the monoclinic space group P2(1)/c, with cell parameters a 11.037(3) Angstrom, b = 5.971(2) Angstrom, c = 19.703(7) Angstrom, beta = 101.46(3)degrees Z = 2. The structure was solved by direct methods and full-matrix least-squares refinement. It is built up by perovskite-related blocks of composition [Sr8-xBi2Ca3+xO16] that intergrow with double rows [Bi4O6] running along b. The perovskite blocks are formed by groups of five octahedra that are shifted from each other 3/2 root 2a(p) along [110](p) (a(p) being the parameter of the cubic perovskite subcell) in a zigzag configuration and are aligned with this direction parallel to the one forming an angle of 25" with the c axis. In turn, the perovskite blocks [Sr8-xBi2Ca3+xO16] are shifted from each other 1/2 of both a(p) and root 2a(p) along [100](p) and [110](p), respectively. In the double rows, two trivalent bismuth atoms are placed, forming dimeric anion complexes [Bi2O6].(6-).6- The oxygen atoms around bismuth in these dimers are placed in the vertexes of a distorted trigonal bipyramid, with one vacant position that would be occupied by the lone pairs characteristic for the electronic configuration of Bi(III). The B sites in the perovskite blocks are occupied by pentavalent bismuth atoms and calcium atoms; the remaining Sr and Ca ions occupy the A sites of the perovskite blocks with coordination numbers with oxygen ranging from 10 to 12. The mean valence for Bi is +3.67 [33.3% of Bi(V) and 66.7% of Bi(III)]. The oxygen vacancies are located in the boundaries between domains having the two possible configurations of the perovskite subcell as in the anionic superconductor Bi3BaO5.5. The oxidation of Bi6Sr8-xCa3+xO22 at 650 degrees C allows the complete filling of the oxygen vacancies to form the double perovskite (Sr2-xCax)Bi1.4Ca0.6O6 that shows 92.5% of bismuth in +5 oxidation state. The experimental high-resolution electon microscopy image and the electron diffraction pattern of powder samples along the [010]* zone axis are in good agreement with those calculated from the structural model obtained by single-crystal X-ray diffraction. The material is almost free of defects and the occurrence of planar defects is very exceptional. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000075019300023 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 9.466; 1998 IF: 3.359 | |||
Call Number | UA @ lucian @ c:irua:104328 | Serial | 570 | ||
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Author | Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G. | ||||
Title | Establishing uniform acceptance in force biased Monte Carlo simulations | Type | A1 Journal article | ||
Year | 2012 | Publication | Journal of chemical theory and computation | Abbreviated Journal | J Chem Theory Comput |
Volume | 8 | Issue | 6 | Pages ![]() |
1865-1869 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000305092400002 | Publication Date | 2012-05-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1549-9618;1549-9626; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.245 | Times cited | 20 | Open Access | |
Notes | Approved | Most recent IF: 5.245; 2012 IF: 5.389 | |||
Call Number | UA @ lucian @ c:irua:99090 | Serial | 1082 | ||
Permanent link to this record | |||||
Author | van Straaten, M.; Gijbels, R.; Vertes, A. | ||||
Title | Influence of axial and radial diffusion processes on the analytical performance of a glow discharge cell | Type | A1 Journal article | ||
Year | 1992 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 64 | Issue | Pages ![]() |
1855-1863 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | A1992JK79600022 | Publication Date | 2005-03-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700;1520-6882; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.636 | Times cited | 43 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:4199 | Serial | 1617 | ||
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Author | Avila-Brande, D.; Otero-Díaz, L.C.; Landa-Cánovas, A.R.; Bals, S.; Van Tendeloo, G. | ||||
Title | A new Bi4Mn1/3W2/3O8Cl Sillén-Aurivillius intergrowth: synthesis and structural characterisation by quantitative transmission electron microscopy | Type | A1 Journal article | ||
Year | 2006 | Publication | European journal of inorganic chemistry | Abbreviated Journal | Eur J Inorg Chem |
Volume | Issue | 9 | Pages ![]() |
1853-1858 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The synthesis and structural characterisation of a new phase with nominal composition Bi4Mn1/3W2/3O8Cl is presented. Conventional and analytical transmission electron microscopy are used to determine the composition, unit-cell symmetry and space group of the compound, whereas a structural model is deducted by exit-wave reconstruction in the transmission electron microscope. This technique allows the microscope information limit of 1.1 angstrom to be reached and the (light) oxygen atoms in the presence of heavier atoms (Bi, W, Mn) to be imaged. The average structure is refined from Xray powder diffraction data using the Rietveld method yielding an orthorhombic unit cell with lattice parameters a 5.467(4) angstrom, b = 5.466(7) angstrom and c = 14.159(3) angstrom and space group Cm2m, which could be described as a Sillen-Aurivillius intergrowth. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000237617800016 | Publication Date | 2006-03-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1434-1948;1099-0682; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.444 | Times cited | 12 | Open Access | |
Notes | Approved | Most recent IF: 2.444; 2006 IF: 2.704 | |||
Call Number | UA @ lucian @ c:irua:59436 | Serial | 2335 | ||
Permanent link to this record | |||||
Author | Bezjak, J.; Abakumov, A.M.; Recnik, A.; Krzmanc, M.M.; Jancar, B.; Suvorov, D. | ||||
Title | The local structure and composition of Ba4Nb2O9-based oxycarbonates | Type | A1 Journal article | ||
Year | 2010 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
Volume | 183 | Issue | 8 | Pages ![]() |
1823-1828 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | X-ray powder-diffraction(XRD),high-resolutiontransmissionelectronmicroscopy(HRTEM),electron diffraction(ED),infraredspectroscopy(IR),thermogravimetry(TG)andmassspectroscopy(MS)were performedtoinvestigatethecompositionandthecrystalstructureoftetra-bariumdi-niobate(V) Ba4Nb2O9. TheTG,MSandIRstudiesrevealedthatthecompoundisahydratedoxycarbonate.Assuming that thecarbonatestoichiometricallyreplacesoxygen,thecompositionofthelow-temperature a-modification,obtainedbyslowcoolingfrom1100 1C, correspondstoBa4Nb2O8.8(CO3)0.2 0.1H2O, while thequenchedhigh-temperature g-modificationhastheBa4Nb2O8.42(CO3)0.58 0.38H2O composi- tion. The a-phase hasacompositeincommensuratelymodulatedstructureconsistingoftwomutually interacting[Ba]N and the[(Nb,)O3]N subsystems.Thecompositemodulatedcrystalstructureofthe a-phase canbedescribedwiththelatticeparameters a¼10.2688(1) A˚ , c¼2.82426(8) A˚ , q¼0.66774(2)c* and asuperspacegroup R3m(00g)0s. TheHRTEManalysisdemonstratesthenanoscale twinningofthetrigonaldomainsparalleltothe{100}crystallographicplanes.Thetwinningintroduces a one-dimensionaldisorderintothe[(Nb,)O3]N subsystem,whichresultsinanaverage P62c crystal structureofthe a-phase. Possibleplacesforthecarbonategroupinthestructurearediscussedusinga comparisonwithotherhexagonalperovskite-basedoxycarbonates. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000280620300013 | Publication Date | 2010-06-14 | |
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 | 10 | Open Access | |
Notes | Approved | Most recent IF: 2.299; 2010 IF: 2.261 | |||
Call Number | UA @ lucian @ c:irua:84046 | Serial | 1830 | ||
Permanent link to this record | |||||
Author | De Wael, K.; Verstraete, A.; van Vlierberghe, S.; Dejonghe, W.; Dubruel, P.; Adriaens, A. | ||||
Title | The electrochemistry of a gelatin modified gold electrode | Type | A1 Journal article | ||
Year | 2011 | Publication | International journal of electrochemical science | Abbreviated Journal | Int J Electrochem Sc |
Volume | 6 | Issue | 6 | Pages ![]() |
1810-1819 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | This paper discusses the electrochemical behaviour of gelatin coated gold electrodes in physiological pH conditions in a potential window −1.5 till 1.0 V vs SCE by performing cyclic voltammetry. A comparison is made between gelatin A and gelatin B, which have respectively a positive and a negative net charge at physiological pH. The deposition of gelatin onto the gold surface is confirmed by means of attenuated total reflection-infrared (ATR-IR) spectroscopic analyses. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | |||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1452-3981 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles | |
Impact Factor | 1.469 | Times cited | Open Access | ||
Notes | ; The authors would like to acknowledge the Flemish Institute for Technological Research (VITO, Belgium) and the Research Foundation-Flanders (FWO, Belgium) for the Ph.D. funding granted to Annelies Verstraete. Karolien De Wael and Sandra Van Vlierberghe are also grateful to the Research Foundation-Flanders (FWO, Belgium) for their postdoctoral fellowship. ; | Approved | Most recent IF: 1.469; 2011 IF: 3.729 | ||
Call Number | UA @ admin @ c:irua:89617 | Serial | 5598 | ||
Permanent link to this record | |||||
Author | Bernaerts, D.; Amelinckx, S.; Van Tendeloo, G.; van Landuyt, J. | ||||
Title | Electron microscopy of carbon nanotubes and related structures | Type | A1 Journal article | ||
Year | 1997 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
Volume | 58 | Issue | 11 | Pages ![]() |
1807-1813 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000071510100029 | Publication Date | 2003-04-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.059 | Times cited | 12 | Open Access | |
Notes | Approved | Most recent IF: 2.059; 1997 IF: 1.083 | |||
Call Number | UA @ lucian @ c:irua:21425 | Serial | 959 | ||
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Author | Schutyser, W.; Van den Bosch, S.; Dijkmans, J.; Turner, S.; Meledina, M.; Van Tendeloo, G.; Debecker, D.P.; Sels, B.F. | ||||
Title | Selective nickel-catalyzed conversion of model and lignin-derived phenolic compounds to cyclohexanone-based polymer building blocks | Type | A1 Journal article | ||
Year | 2015 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
Volume | 8 | Issue | 8 | Pages ![]() |
1805-1818 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Valorization of lignin is essential for the economics of future lignocellulosic biorefineries. Lignin is converted into novel polymer building blocks through four steps: catalytic hydroprocessing of softwood to form 4-alkylguaiacols, their conversion into 4-alkylcyclohexanols, followed by dehydrogenation to form cyclohexanones, and Baeyer-Villiger oxidation to give caprolactones. The formation of alkylated cyclohexanols is one of the most difficult steps in the series. A liquid-phase process in the presence of nickel on CeO2 or ZrO2 catalysts is demonstrated herein to give the highest cyclohexanol yields. The catalytic reaction with 4-alkylguaiacols follows two parallel pathways with comparable rates: 1) ring hydrogenation with the formation of the corresponding alkylated 2-methoxycyclohexanol, and 2) demethoxylation to form 4-alkylphenol. Although subsequent phenol to cyclohexanol conversion is fast, the rate is limited for the removal of the methoxy group from 2-methoxycyclohexanol. Overall, this last reaction is the rate-limiting step and requires a sufficient temperature (> 250 degrees C) to overcome the energy barrier. Substrate reactivity (with respect to the type of alkyl chain) and details of the catalyst properties (nickel loading and nickel particle size) on the reaction rates are reported in detail for the Ni/CeO2 catalyst. The best Ni/CeO2 catalyst reaches 4-alkylcyclohexanol yields over 80 %, is even able to convert real softwood-derived guaiacol mixtures and can be reused in subsequent experiments. A proof of principle of the projected cascade conversion of lignocellulose feedstock entirely into caprolactone is demonstrated by using Cu/ZrO2 for the dehydrogenation step to produce the resultant cyclohexanones (approximate to 80%) and tin-containing beta zeolite to form 4-alkyl-e-caprolactones in high yields, according to a Baeyer-Villiger-type oxidation with H2O2. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000355220300020 | Publication Date | 2015-04-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1864-5631; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.226 | Times cited | 71 | Open Access | |
Notes | Fwo | Approved | Most recent IF: 7.226; 2015 IF: 7.657 | ||
Call Number | c:irua:126406 | Serial | 2967 | ||
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Author | Felten, A.; Suarez-Martinez, I.; Ke, X.; Van Tendeloo, G.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Bittencourt, C.; Ewels, C.P. | ||||
Title | The role of oxygen at the interface between titanium and carbon nanotubes | Type | A1 Journal article | ||
Year | 2009 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
Volume | 10 | Issue | 11 | Pages ![]() |
1799-1804 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We study the interface between carbon nanotubes (CNTs) and surface-deposited titanium using electron microscopy and photoemission spectroscopy, supported by density functional calculations. Charge transfer from the Ti atoms to the nanotube and carbide formation is observed at the interface which indicates strong interaction. Nevertheless, the presence of oxygen between the Ti and the CNTs significantly weakens the Ti-CNT interaction. Ti atoms at the surface will preferentially bond to oxygenated sites. Potential sources of oxygen impurities are examined, namely oxygen from any residual atmosphere and pre-existing oxygen impurities on the nanotube surface, which we enhance through oxygen plasma surface pre-treatment. Variation in literature data concerning Ohmic contacts between Ti and carbon nanotubes is explained via sample pre-treatment and differing vacuum levels, and we suggest improved treatment routes for reliable Schottky barrier-free Ti-nanotube contact formation. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000268817800015 | Publication Date | 2009-05-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235;1439-7641; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.075 | Times cited | 38 | Open Access | |
Notes | Pai | Approved | Most recent IF: 3.075; 2009 IF: 3.453 | ||
Call Number | UA @ lucian @ c:irua:77939 | Serial | 2918 | ||
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Author | Dixon, E.; Hadermann, J.; Hayward, M.A. | ||||
Title | The synthesis and complex anion-vacancy ordered structure of La0.33Sr0.67MnO2.42 | Type | A1 Journal article | ||
Year | 2011 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
Volume | 184 | Issue | 7 | Pages ![]() |
1791-1799 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The low-temperature topotactic reduction of La0.33Sr0.67MnO3 with NaH results in the formation of La0.33Sr0.67MnO2.42. A combination of neutron powder and electron diffraction data show that La0.33Sr0.67MnO2.42 adopts a novel anion-vacancy ordered structure with a 6-layer OOTOOT' stacking sequence of the octahedral and tetrahedral layers (Pcmb, a=5.5804(1) Å, b=23.4104(7) Å, c=11.2441(3) Å). A significant concentration of anion vacancies at the anion site, which links neighbouring octahedral layers means that only 25% of the octahedral manganese coordination sites actually have 6-fold MnO6 coordination, the remainder being MnO5 square-based pyramidal sites. The chains of cooperatively twisted apex-linked MnO4 tetrahedra adopt an ordered -LRLR- arrangement within each tetrahedral layer. This is the first published example of a fully refined structure of this type which exhibits such intralayer ordering of the twisted tetrahedral chains. The rationale behind the contrasting structures of La0.33Sr0.67MnO2.42 and other previously reported reduced La1−xSrxMnO3−y phases is discussed. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000292718500032 | Publication Date | 2011-05-26 | |
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; 2011 IF: 2.159 | |||
Call Number | UA @ lucian @ c:irua:90885 | Serial | 3600 | ||
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