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| Author | Uytdenhouwen, Y.; Bal, Km.; Michielsen, I.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. | ||||
| Title | How process parameters and packing materials tune chemical equilibrium and kinetics in plasma-based CO2 conversion | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 372 | Issue | Pages | 1253-1264 | |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma (catalysis) reactors are increasingly being used for gas-based chemical conversions, providing an alternative method of energy delivery to the molecules. In this work we explore whether classical concepts such as equilibrium constants, (overall) rate coefficients, and catalysis exist under plasma conditions. We specifically investigate the existence of a so-called partial chemical equilibrium (PCE), and how process parameters and packing properties influence this equilibrium, as well as the overall apparent rate coefficient, for CO2 splitting in a DBD plasma reactor. The results show that a PCE can be reached, and that the position of the equilibrium, in combination with the rate coefficient, greatly depends on the reactor parameters and operating conditions (i.e., power, pressure, and gap size). A higher power, higher pressure, or smaller gap size enhance both the equilibrium constant and the rate coefficient, although they cannot be independently tuned. Inserting a packing material (non-porous SiO2 and ZrO2 spheres) in the reactor reveals interesting gap/material effects, where the type of material dictates the position of the equilibrium and the rate (inhibition) independently. As a result, no apparent synergistic effect or plasma-catalytic behaviour was observed for the non-porous packing materials studied in this reaction. Within the investigated parameters, equilibrium conversions were obtained between 23 and 71%, while the rate coefficient varied between 0.027 s−1 and 0.17 s−1. This method of analysis can provide a more fundamental insight in the overall reaction kinetics of (catalytic) plasma-based gas conversion, in order to be able to distinguish plasma effects from true catalytic enhancement. |
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| Language | Wos | 000471670400116 | Publication Date | 2019-05-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links  |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 3 | Open Access | Not_Open_Access: Available from 05.05.2021 |
| Notes | European Fund for Regional Development; FWOFWO, G.0254.14N ; University of Antwerp; FWO-FlandersFWO-Flanders, 11V8915N ; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. K. M. B. was funded as a PhD fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant 11V8915N. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159979 | Serial | 5171 | ||
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| Author | Florea, A.; Schram, J.; De Jong, M.; Eliaerts, J.; Van Durme, F.; Kaur, B.; Samyn, N.; De Wael, K. | ||||
| Title | Electrochemical strategies for adulterated heroin samples | Type | A1 Journal article | ||
| Year | 2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 91 | Issue | 12 | Pages | 7920-7928 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Electrochemical strategies to selectively detect heroin in street samples without the use of complicated electrode modifications were developed for the first time. For this purpose, heroin, mixing agents (adulterants, cutting agent, and impurities), and their binary mixtures were subjected to square wave voltammetry measurements at bare graphite electrodes at pH 7.0 and pH 12.0, in order to elucidate the unique electrochemical fingerprint of heroin and mixing agents as well as possible interferences or reciprocal influences. Adjusting the pH from pH 7.0 to pH 12.0 allowed a more accurate detection of heroin in the presence of most common mixing agents. Furthermore, the benefit of introducing a preconditioning step prior to running square wave voltammetry on the electrochemical fingerprint enrichment was explored. Mixtures of heroin with other drugs (cocaine, 3,4-methylenedioxymethamphetamine, and morphine) were also tested to explore the possibility of their discrimination and simultaneous detection. The feasibility of the proposed electrochemical strategies was tested on realistic heroin street samples from forensic cases, showing promising results for fast, on-site detection tools of drugs of abuse. | ||||
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| Language | Wos | 000472682000056 | Publication Date | 2019-05-30 | |
| 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 | 2 | Open Access | |
| Notes | ; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223 Narcoreader. The authors also acknowledge IOF (UAntwerp) and Belspo for financial support. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:160061 | Serial | 5596 | ||
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| Author | Vanmeert, F.; De Keyser, N.; van Loon, A.; Klaassen, L.; Noble, P.; Janssens, K. | ||||
| Title | Transmission and reflection mode macroscopic x-ray powder diffraction imaging for the noninvasive visualization of paint degradation in still life paintings by Jan Davidsz. de Heem | Type | A1 Journal article | ||
| Year | 2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 91 | Issue | 11 | Pages | 7153-7161 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The use of noninvasive chemical imaging techniques is becoming more widespread for the study of cultural heritage artifacts. Recently a mobile instrument for macroscopic X-ray powder diffraction (MA-XRPD) scanning was developed, which is capable of visualizing the distribution of crystalline (pigment) phases in quasi-flat-painted artifacts. In this study, MA-XRPD is used in both transmission and reflection mode for the analysis of three 17th century still life paintings, two paintings by Jan Davidsz. de Heem (1606-1684) and one copy painting after De Heem by an unknown artist. MA-XRPD allowed to reveal and map the presence of in situ-formed alteration products. In the works examined, two rare lead arsenate minerals, schultenite (PbHAsO4) and mimetite (Pb-5(AsO4)(3)Cl), were encountered, both at and below the paint surface; they are considered to be degradation products of the pigments realgar (alpha-As4S4) and orpiment (As2S3). In transmission mode, the depletion of lead white, present in the (second) ground layer, could be seen, illustrating the intrusive nature of this degradation process. In reflection mode, several sulfate salts, palmierite (K2Pb(SO4)(2)), syngenite (K2Ca(SO4)(2)center dot H2O), and gypsum (CaSO4 center dot 2H(2)O), could be detected, in particular, at the (top) surface of the copy painting. Estimates for the information depth and sensitivity of both transmission and reflection mode MA-XRPD for various pigments have been made. The possibility of MA-XRPD to allow for noninvasive identification and visualization of alteration products is considered a significant advantage and unique feature of this method. MA-XRPD can thus provide highly relevant information for assessing the conservation state of artworks and could guide possible future restoration treatments. | ||||
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| Language | Wos | 000470793800031 | Publication Date | 2019-05-10 | |
| 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 | 5 | Open Access | |
| Notes | ; The authors acknowledge financial support from BELSPO (Brussels) S2-ART and METOX projects, the NWO (The Hague) Science4Arts “ReVisRembrandt” project, and the GOA Project Solarpaint (University of Antwerp Research Council). The authors thank the Rijksmuseum, the Royal Museum of Fine Arts Antwerp, and their staff for the collaborations. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:160245 | Serial | 5882 | ||
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| Author | Neyts, E.C. | ||||
| Title | Special Issue on future directions in plasma nanoscience | Type | Editorial | ||
| Year | 2019 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
| Volume | 13 | Issue | 2 | Pages | 199-200 |
| Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Language | Wos | 000468848400001 | Publication Date | 2019-05-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-0179 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.712 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 1.712 | |||
| Call Number | UA @ admin @ c:irua:160277 | Serial | 5280 | ||
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| Author | Brault, P.; Chamorro-Coral, W.; Chuon, S.; Caillard, A.; Bauchire, J.-M.; Baranton, S.; Coutanceau, C.; Neyts, E. | ||||
| Title | Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source | Type | A1 Journal article | ||
| Year | 2019 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
| Volume | 13 | Issue | 2 | Pages | 324-329 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters using the ReaxFF force field. The resulting nanocluster structures are successfully compared to those of nanoclusters experimentally grown in a gas aggregation source. The PdO structure is quasi-crystalline as revealed by high resolution transmission microscope analysis for experimental PdO nanoclusters. The role of the nanocluster temperature in the molecular dynamics simulated growth is highlighted. | ||||
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| Language | Wos | 000468848400009 | Publication Date | 2019-03-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-0179 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.712 | Times cited | 3 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 1.712 | |||
| Call Number | UA @ admin @ c:irua:160278 | Serial | 5276 | ||
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| Author | Tunca, B.; Lapauw, T.; Delville, R.; Neuville, D.R.; Hennet, L.; Thiaudiere, D.; Ouisse, T.; Hadermann, J.; Vleugels, J.; Lambrinou, K. | ||||
| Title | Synthesis and Characterization of Double Solid Solution (Zr,Ti)(2)(Al,Sn)C MAX Phase Ceramics | Type | A1 Journal article | ||
| Year | 2019 | Publication | Inorganic chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 58 | Issue | 10 | Pages | 6669-6683 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Quasi phase-pure (>98 wt %) MAX phase solid solution ceramics with the (ZryTi)(2)(Al-0.5,Sn-0.5)C stoichiometry and variable Zr/Ti ratios were synthesized by both reactive hot pressing and pressureless sintering of ZrH2, TiH2, Al, Sn, and C powder mixtures. The influence of the different processing parameters, such as applied pressure and sintering atmosphere, on phase purity and microstructure of the produced ceramics was investigated. The addition of Sn to the (Zr,Ti)(2)AlC system was the key to achieve phase purity. Its effect on the crystal structure of a 211-type MAX phase was assessed by calculating the distortions of the octahedral M6C and trigonal M(6)A prisms due to steric effects. The M(6)A prismatic distortion values were found to be smaller in Sn-containing double solid solutions than in the (Zr,Ti)(2)AlC MAX phases. The coefficients of thermal expansion along the < a > and < c > directions were measured by means of Rietveld refinement of high-temperature synchrotron X-ray diffraction data of (Zr1-x,Ti-x)(2)(Al-0.5,Sn-0.5)C MAX phase solid solutions with x = 0, 0.3, 0.7, and 1. The thermal expansion coefficient data of the Ti-2(Al-0.5,Sn-0.5)C solid solution were compared with those of the Ti2AlC and Ti2SnC ternary compounds. The thermal expansion anisotropy increased in the (Zr,Ti)(2)(Al-0.5,Sn-0.5)C double solid solution MAX phases as compared to the Zr-2(Al-0.5,Sn-0.5)C and Ti-2(Al-0.5,Sn-0.5)C end-members. | ||||
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| Language | Wos | 000469304700014 | Publication Date | 2019-05-01 | |
| 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 | 3 | Open Access | Not_Open_Access |
| Notes | ; H. Roussel and D. Pinek are acknowledged for the Ti<INF>2</INF>SnC single-crystal production and high-temperature XRD measurements performed at Grenoble INP-LMGP-CMTC. This research was funded partly by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/2007-2013 under Grant Agreement No. 604862 (FP7MatISSE), and partly by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). T.L. thanks the Agency for Innovation by Science and Technology (IWT), Flanders, Belgium, for Ph.D. Grant No. 131081. B.T. acknowledges the financial support of the SCK.CEN Academy for Nuclear Science and Technology. All authors gratefully acknowledge Synchrotron SOLEIL for the allocated time at the DIFFABS beamline in association with Project 20161410 entitled “Investigation of (Zr-Ti)-Al-C MAX phases with in-situ high-temperature XRD” and the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM). ; | Approved | Most recent IF: 4.857 | ||
| Call Number | UA @ admin @ c:irua:160318 | Serial | 5261 | ||
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| Author | Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. | ||||
| Title | C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 19 | Pages | 12485-12499 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications. | ||||
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| Language | Wos | 000468368800053 | Publication Date | 2019-04-24 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 81 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ; | Approved | Most recent IF: 4.536 | ||
| Call Number | UA @ admin @ c:irua:160323 | Serial | 5196 | ||
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| Author | Chin, C.-M.; Battle, P.D.; Hunter, E.C.; Avdeev, M.; Hendrickx, M.; Hadermann, J. | ||||
| Title | Stabilisation of magnetic ordering in La3Ni2-xCuxB'O9(B'=Sb,Ta,Nb) by the introduction of Cu2+ | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 276 | Issue | 276 | Pages | 164-172 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | La3Ni2-xCuxB'O-9 (x = 0.25; B' = Sb, Ta, Nb: x = 0.5; B' = Nb) have been synthesized and characterised by transmission electron microscopy, neutron diffraction and magnetometry. Each adopts a perovskite-like structure (space group P2(1)/n) with two crystallographically-distinct six-coordinate sites, one occupied by a disordered arrangement of Ni2+ and Cu2+ and the other by a disordered similar to 1:2 distribution of Ni2+ and B'(5+), although some Cu2+ is found on the latter site when x = 0.5. Each composition undergoes a magnetic transition in the range 90 <= T/K <= 130 and shows a spontaneous magnetisation at 5 K; the transition temperature always exceeds that of the x = 0 composition by >= 30 K. A long-range ordered G-type ferrimagnetic structure is present in each composition, but small relaxor domains are also present. This contrasts with the pure relaxor and spin-glass behaviour of x = 0, B' = Ta, Nb, respectively. | ||||
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| Language | Wos | 000473372400023 | Publication Date | 2019-05-09 | |
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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 | ; We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and the University of Oxford for the award of a graduate scholarship. ; | Approved | Most recent IF: 2.299 | ||
| Call Number | UA @ admin @ c:irua:161199 | Serial | 5396 | ||
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| Author | Heirman, P.; Van Boxem, W.; Bogaerts, A. | ||||
| Title | Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 24 | Pages | 12881-12894 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature. | ||||
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| Language | Wos | 000472214000012 | Publication Date | 2019-05-29 | |
| 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 | |||
| Call Number | UA @ admin @ c:irua:161314 | Serial | 6320 | ||
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| Author | Terzano, R.; Denecke, M.A.; Falkenberg, G.; Miller, B.; Paterson, D.; Janssens, K. | ||||
| Title | Recent advances in analysis of trace elements in environmental samples by X-ray based techniques (IUPAC Technical Report) | Type | A1 Journal article | ||
| Year | 2019 | Publication | Pure and applied chemistry | Abbreviated Journal | Pure Appl Chem |
| Volume | 91 | Issue | 6 | Pages | 1029-1063 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Trace elements analysis is a fundamental challenge in environmental sciences. Scientists measure trace elements in environmental media in order to assess the quality and safety of ecosystems and to quantify the burden of anthropogenic pollution. Among the available analytical techniques, X-ray based methods are particularly powerful, as they can quantify trace elements in situ. Chemical extraction is not required, as is the case for many other analytical techniques. In the last few years, the potential for X-ray techniques to be applied in the environmental sciences has dramatically increased due to developments in laboratory instruments and synchrotron radiation facilities with improved sensitivity and spatial resolution. In this report, we summarize the principles of the X-ray based analytical techniques most frequently employed to study trace elements in environmental samples. We report on the most recent developments in laboratory and synchrotron techniques, as well as advances in instrumentation, with a special attention on X-ray sources, detectors, and optics. Lastly, we inform readers on recent applications of X-ray based analysis to different environmental matrices, such as soil, sediments, waters, wastes, living organisms, geological samples, and atmospheric particulate, and we report examples of sample preparation. | ||||
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| Language | Wos | 000471262400011 | Publication Date | 2019-05-21 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0033-4545 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.626 | Times cited | 3 | Open Access | |
| Notes | ; This document was developed as a part of IUPAC, Funder Id: http://dx.doi.org/ 10.13039/100006987, Project #2016-019-2-600 “Trace elements analysis of environmental samples with X-rays: from synchrotron to lab and from lab to synchrotron” led by Roberto Terzano (Task Group Chair). Task Group Members for this project were: Melissa Anne Denecke, Gerald Falkenberg, Armin Gross, Koen Janssens, Bradley Miller, David Paterson, Ryan Tappero, Fang-Jie Zhao. Their contribution to the project is gratefully acknowledged. ; | Approved | Most recent IF: 2.626 | ||
| Call Number | UA @ admin @ c:irua:161369 | Serial | 5803 | ||
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| Author | de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | Ionized water confined in graphene nanochannels | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 18 | Pages | 9285-9295 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. | ||||
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| Language | Wos | 000472922500028 | Publication Date | 2019-03-22 | |
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| 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 | 10 | Open Access | |
| Notes | ; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161377 | Serial | 5419 | ||
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| Author | De Beule, C.; Saniz, R.; Partoens, B. | ||||
| Title | Crystalline topological states at a topological insulator junction | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 128 | Issue | 128 | Pages | 144-151 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum. | ||||
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| Language | Wos | 000472693100013 | Publication Date | 2018-01-31 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697 | ISBN | Additional Links |
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| Impact Factor | 2.059 | Times cited | Open Access | ||
| Notes | ; ; | Approved | Most recent IF: 2.059 | ||
| Call Number | UA @ admin @ c:irua:161391 | Serial | 5385 | ||
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| Author | Vermeiren, V.; Bogaerts, A. | ||||
| Title | Improving the Energy Efficiency of CO2Conversion in Nonequilibrium Plasmas through Pulsing | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 29 | Pages | 17650-17665 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Nonequilibrium plasmas offer a pathway for energy-efficient CO2 conversion through vibrationally induced dissociation. However, the efficiency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the effect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Specifically, we show that higher energy efficiencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy efficiencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy efficiencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can significantly improve the energy efficiency at low reduced electric fields (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6). | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000477785000003 | Publication Date | 2019-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 1 | Open Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). 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. We also like to thank N. Britun (ChIPS) for the interesting discussions. | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:161621 | Serial | 5289 | ||
| Permanent link to this record | |||||
| Author | Moro, G.; Bottari, F.; Sleegers, N.; Florea, A.; Cowen, T.; Moretto, L.M.; Piletsky, S.; De Wael, K. | ||||
| Title | Conductive imprinted polymers for the direct electrochemical detection of beta-lactam antibiotics: The case of cefquinome | Type | A1 Journal article | ||
| Year | 2019 | Publication | Sensors and actuators : B : chemical | Abbreviated Journal | Sensor Actuat B-Chem |
| Volume | 297 | Issue | 297 | Pages | 126786 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | A biomimetic sensor for cefquinome (CFQ) was designed at multi-walled carbon nanotubes modified graphite screen-printed electrodes (MWCNTs-G-SPEs) as a proof-of-concept for the creation of a sensors array for beta-lactam antibiotics detection in milk. The sensitive and selective detection of antibiotic residues in food and environment is a fundamental step in the elaboration of prevention strategies to fight the insurgence of antimicrobial resistance (AMR) as recommended by authorities around the world (EU, WHO, FDA). The detection strategy is based on the characteristic electrochemical fingerprint of the target antibiotic cefquinome. A conducive electropolymerized molecularly imprinted polymer (MIP) coupled with MWCNTs was found to be the optimal electrode modifier, able to provide an increased selectivity and sensitivity for CFQ detection. The design of CFQ-MIP was facilitated by the rational selection of the monomer, 4-aminobenzoic acid (4-ABA). The electropolymerization process of 4-ABA have not been fully elucidated yet; for this reason a thorough study and optimization of electropolymerization conditions was performed to obtain a conducive and stable poly(4-ABA) film. The modified electrodes were characterized by electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM) and cyclic voltammetry (CV). CFQ-MIP were synthesized at MWCNT-G-SPEs by electropolyrnerization in pH approximate to 1 (0.1 M sulphuric acid) with a monomer:template ratio of 5:1. Two different analytical protocols were tested (single and double step detection) to minimize unspecific adsorptions and improve the sensitivity. Under optimal conditions, the lowest CFQ concentration detectable by square wave voltammetry (SWV) at the modified sensor was 50 nM in 0.1 M phosphate buffer pH 2. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000478562700020 | Publication Date | 2019-07-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-4005 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.401 | Times cited | 4 | Open Access | |
| Notes | ; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223. This work was also supported by FWO. ; | Approved | Most recent IF: 5.401 | ||
| Call Number | UA @ admin @ c:irua:161777 | Serial | 5549 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M. | ||||
| Title | Adsorption of molecules on C3N nanosheet : a first-principles calculations | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemical physics | Abbreviated Journal | Chem Phys |
| Volume | 526 | Issue | 526 | Pages | 110442 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000481606000006 | Publication Date | 2019-07-09 | |
| 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 | 1.767 | Times cited | 52 | Open Access | |
| Notes | ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 1.767 | ||
| Call Number | UA @ admin @ c:irua:161779 | Serial | 5405 | ||
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| Author | Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F. | ||||
| Title | Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 31 | Issue | 15 | Pages | 5900-5908 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Solar energy plays an important role in solving serious environmental problems and meeting the high energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic solar cell material search till date using density functional theory (DFT) and machine-learning approaches. We calculated the spectroscopic limited maximum efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097 nonmetallic materials and identified 1997 candidates with an SLME higher than 10%, including 934 candidates with a suitable convex-hull stability and an effective carrier mass. Screening for two-dimensional-layered cases, we found 58 potential materials and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www. ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480826900060 | Publication Date | 2019-08-13 | |
| 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 | |
| Notes | ; ; | Approved | Most recent IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:161814 | Serial | 5291 | ||
| Permanent link to this record | |||||
| Author | Neven, L.; Thiruvottriyur Shanmugam, S.; Rahemi, V.; Trashin, S.; Sleegers, N.; Carrion, E.N.; Gorun, S.M.; De Wael, K. | ||||
| Title | Optimized photoelectrochemical detection of essential drugs bearing phenolic groups | Type | A1 Journal article | ||
| Year | 2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 91 | Issue | 15 | Pages | 9962-9969 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | The World Health Organization (WHO) model “List of Essential Medicines” includes among indispensable medicines antibacterials and pain and migraine relievers. Monitoring their concentration in the environment, while challenging, is important in the context of antibiotic resistance as well as their production of highly toxic compounds via hydrolysis. Traditional detection methods such as high-performance liquid chromatography (HPLC) or LC combined with tandem mass spectrometry or UV-vis spectroscopy are time-consuming, have a high cost, require skilled operators and are difficult to adapt for field operations. In contrast, (electrochemical) sensors have elicited interest because of their rapid response, high selectivity, and sensitivity as well as potential for on-site detection. Previously, we reported a novel sensor system based on a type II photosensitizer, which combines the advantages of enzymatic sensors (high sensitivity) and photoelectrochemical sensors (easy baseline subtraction). Under red-light illumination, the photosensitizer produces singlet oxygen which oxidizes phenolic compounds present in the sample. The subsequent reduction of the oxidized phenolic compounds at the electrode surface gives rise to a quantifiable photocurrent and leads to the generation of a redox cycle. Herein we report the optimization in terms of pH and applied potential of the photoelectrochemical detection of the hydrolysis product of paracetamol, i.e., 4-aminophenol (4-AP), and two antibacterials, namely, cefadroxil (CFD, beta-lactam antibiotic) and doxycycline (DXC, tetracycline antibiotic). The optimized conditions resulted in a detection limit of 0.2 mu mol L-1 for DXC, but in a 10 times higher sensitivity, 20 nmol L-1, for CFD. An even higher sensitivity, 7 nmol L-1, was noted for 4-AP. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480499200086 | Publication Date | 2019-06-25 | |
| 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 | 2 | Open Access | |
| Notes | ; FWO and UA-BOF are acknowledged for financial support. The Center for Functional Materials of Seton Hall University is thanked for support (S.M.G. and E.N.C.). Joren Van Loon is thanked for the graphical abstract. This research was supported by the medium scale research infrastructure funding Hercules funding (SEM). ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:161831 | Serial | 5763 | ||
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| Author | Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. | ||||
| Title | Single-layer structures of a100- and b010-Gallenene : a tight-binding approach | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 28 | Pages | 15798-15804 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000476603700057 | Publication Date | 2019-06-27 | |
| 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 | 14 | Open Access | |
| Notes | ; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161881 | Serial | 5427 | ||
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| Author | Smolders, S.; Willhammar, T.; Krajnc, A.; Şentosun, K.; Wharmby, M.T.; Lomachenko, K.A.; Bals, S.; Mali, G.; Roeffaers, M.B.J.; De Vos, D.E.; Bueken, B. | ||||
| Title | A titanium(IV)-based metal-organic framework featuring defect-rich Ti-O sheets as an oxidative desulfurization catalyst | Type | A1 Journal article | ||
| Year | 2019 | Publication | Angewandte Chemie: international edition in English | Abbreviated Journal | Angew Chem Int Edit |
| Volume | 58 | Issue | 58 | Pages | 9160-9165 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | While titanium-based metal-organic frameworks (MOFs) have been widely studied for their (photo) catalytic potential, only a few Ti-IV MOFs have been reported owing to the high reactivity of the employed titanium precursors. The synthesis of COK-47 is now presented, the first Ti carboxylate MOF based on sheets of (TiO6)-O-IV octahedra, which can be synthesized with a range of different linkers. COK-47 can be synthesized as an inherently defective nanoparticulate material, rendering it a highly efficient catalyst for the oxidation of thiophenes. Its structure was determined by continuous rotation electron diffraction and studied in depth by X-ray total scattering, EXAFS, and solid-state NMR. Furthermore, its photoactivity was investigated by electron paramagnetic resonance and demonstrated by catalytic photodegradation of rhodamine 6G. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000476691200034 | Publication Date | 2019-05-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1433-7851; 0570-0833 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 11.994 | Times cited | 97 | Open Access | Not_Open_Access |
| Notes | ; S.S., B.B., and D.E.D.V. gratefully acknowledge the FWO for funding (Aspirant grant, postdoctoral grant, project funding). T.W. acknowledges a grant from the Swedish research council (VR, 2014-06948). He acknowledges financial support from the Knut and Alice Wallenberg Foundation through the project grant 3DEM-NATUR (no. 2012.0112) as well as for purchasing the TEMs. A.K. and G.M. acknowledge the financial support from the Slovenian Research Agency (research core funding No. P1-0021 and project No. N1-0079). We thank beamline I15-1 (XPDF), Diamond Light Source, for collection of X-ray total scattering data as part of the in-house research program (M.T.W.). A. Venier and O. Mathon are kindly acknowledged for the help during the XAS experiment at BM23 beamline of ESRF. We thank C. Lamberti and L. Braglia for providing the reference EXAFS spectrum of anatase. ; | Approved | Most recent IF: 11.994 | ||
| Call Number | UA @ admin @ c:irua:161932 | Serial | 5382 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. | ||||
| Title | Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 20 | Pages | 10552-10566 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000476561000031 | Publication Date | 2019-04-25 | |
| 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 | 17 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161945 | Serial | 5430 | ||
| Permanent link to this record | |||||
| Author | Ma, Z.; Perreault, P.; Pelegrin, D.C.; Boffito, D.C.; Patience, G.S. | ||||
| Title | Thermodynamically unconstrained forced concentration cycling of methane catalytic partial oxidation over CeO2FeCralloy catalysts | Type | A1 Journal article | ||
| Year | 2020 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chem Eng J |
| Volume | 380 | Issue | Pages | 122470-11 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Converting waste associated natural gas from oil fields is uneconomic with current gas-to-liquid technology. Micro Gas-to-Liquids technology ( GtL) combines process intensification and numbering up economics to reduce capital costs to convert flared and vented natural gas to value-added synthetic fuel: Milli-second contact times in the catalytic partial oxidation of methane (CPOX) integrated with a tandem Fischer-Tropsch (FT) step meets the economic constraints together with remote process control. FeCralloy knitted fibres with high thermal conductivity and low pressure drop, resist thermal and mechanical stresses in the high pressure CPOX step. The FeCralloy catalysts are free of pre-reduction treatments. We deposited Pt and/or CeO2 over the fibre surface via solution combustion synthesis. Methane conversion was higher at ambient pressure compared to 2 MPa while the Pt/CeO2 FeCralloy was relatively inert from 0.1 MPa to 2 MPa. However, both catalysts demonstrated high activity in quasi-chemical looping partial oxidation of methane: during the reduction step while feeding methane, an on-line mass spectrometer only detected H2 while in the oxidation step it detected predominantly CO. Kinetic modeling of the oxidation-reduction cycles suggests that the reaction follows a direct mechanism to produce CO and H2 rather than an indirect mechanism that first produces CO2 and H2O followed by reforming. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2019-08-14 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links |
UA library record | |
| Impact Factor | 15.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 15.1; 2020 IF: 6.216 | |||
| Call Number | UA @ admin @ c:irua:162119 | Serial | 8665 | ||
| Permanent link to this record | |||||
| Author | van Walsem, J.; Roegiers, J.; Modde, B.; Lenaerts, S.; Denys, S. | ||||
| Title | Proof of concept of an upscaled photocatalytic multi-tube reactor : a combined modelling and experimental study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
| Volume | 378 | Issue | 378 | Pages | 122038 |
| Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Three upscaled multi-tube photocatalytic reactors designed for integration into HVAC (Heating, Ventilation and Air Conditioning) systems were proposed and evaluated using a CFD modelling approach, with emphasis on the flow, irradiation and concentration distribution in the reactor and hence, photocatalytic performance. Based on the obtained insights, the best reactor design was selected, further characterized and improved by an additional proof of concept study and eventually converted into practice. Subsequently, the scaled-up prototype was experimentally tested according to the CEN-EN-16846-1 standard (2017) for volatile organic compound (VOC) removal by an external scientific research center. The combined modelling and experimental approach used in this work, leads to essential insights into the design and assessment of photocatalytic reactors. Therefore, this study provides an essential step towards the optimization and commercialization of photocatalytic reactors for HVAC applications. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000487764800011 | Publication Date | 2019-06-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | Open Access | ||
| Notes | ; J.V.W. acknowledges the Agentschap Innoveren & Ondernemen for a PhD fellowship. ; | Approved | Most recent IF: 6.216 | ||
| Call Number | UA @ admin @ c:irua:162190 | Serial | 5986 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Gijbels, R.; Goedheer, W.J. | ||||
| Title | Two-dimensional model of a direct current glow discharge: description of the electrons, argon ions and fast argon atoms | Type | A1 Journal article | ||
| Year | 1996 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 68 | Issue | 14 | Pages | 2296-2303 |
| 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 | A1996UY08700002 | Publication Date | 2002-07-26 | |
| 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 | 70 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:16241 | Serial | 3776 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Gijbels, R. | ||||
| Title | Two-dimensional model of a direct current glow discharge : description of the argon metastable atoms, sputtered atoms and ions | Type | A1 Journal article | ||
| Year | 1996 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 68 | Issue | 15 | Pages | 2676-2685 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A two-dimensional model is presented that describes the behavior of argon metastable atoms, copper atoms, and copper ions in an argon direct. current glow discharge, in the standard cell of the VG9000 glow discharge mass spectrometer for analyzing flat samples. The model is combined with a previously developed model for the electrons, argon ions, and atoms in the same cell to obtain an overall picture of the glow discharge, The results of the present model comprise the number densities of the described plasma species, the relative contributions of different production and loss processes for the argon metastable atoms, the thermalization profile of the sputtered copper atoms, the relative importance of the different ionization mechanisms for the copper atoms, the ionization degree of copper, the copper ion-to-argon ion density ratio, and the relative roles of copper ions, argon ions, and atoms in the sputtering process. All these quantities are calculated for a range of voltages and pressures, Moreover, since the sticking coefficient of copper atoms on solid surfaces is not well-known in the literature, the influence of this parameter on the results is briefly discussed. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | A1996VA00300042 | Publication Date | 2002-07-26 | |
| 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 | 57 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:16242 | Serial | 3775 | ||
| Permanent link to this record | |||||
| Author | Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. | ||||
| Title | How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 35 | Pages | 19327-19341 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000486175400045 | Publication Date | 2019-08-21 | |
| 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 | 1 | Open Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:162782 | Serial | 6303 | ||
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| Author | Kirsanova, M.A.; De Sloovere, D.; Karakulina, O.M.; Hadermann, J.; Van Bael, M.K.; Hardy, A.; Abakumov, A.M. | ||||
| Title | Toward unlocking the Mn3+/Mn2+ redox pair in alluaudite-type Na2+2zMn2-z(SO4)3-x(SeO4)x cathodes for sodium-ion batteries | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 277 | Issue | 277 | Pages | 804-810 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In polyanion cathodes, the inductive effect alters the potential of a M(n+1)+/Mn+ redox couple (M – transition metal) according to the electronegativity of the X cation in the polyanion groups (XO4m+). To manipulate the operating potential, we synthesized a series of mixed sulfate-selenate alluaudites, with structure formulas Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) and Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57). Their crystal structure was determined from powder X-ray diffraction data, revealing that the Mn-based alluaudites form solid solutions with the same crystal structure for x = 0.75; 1.125 and 1.5. Na2.81Ni1.60(SO4)(1.43)(SeO4)(1.57) is isostructural to the Mn-based alluaudites. Although the Na2+2zMn2-z(SO4)(3-x)(SeO4)(x) compound with the highest selenium content demonstrates a reversible discharge capacity of 60 mAh g(-1), only a small part of this electrochemical activity can be ascribed to the Mn3+/Mn2+ redox couple. The redox potential of the Mn3+/Mn2+ pair in Na2+2zMn2-z(SO4)(3-)x(SeO4)(x) decreases with increasing values of x, in agreement with the lower electronegativity of Se compared to that of S. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000481726300103 | Publication Date | 2019-07-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-4596 | ISBN | Additional Links |
UA library record; WoS full record | |
| Impact Factor | 2.299 | Times cited | Open Access | ||
| Notes | ; The authors thank the Russian Foundation for Basic Research for financial support (grant 17-03-00370), in addition to Research Foundation-Flanders (project No G040116). ; | Approved | Most recent IF: 2.299 | ||
| Call Number | UA @ admin @ c:irua:162852 | Serial | 5401 | ||
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| Author | Fedotov, S.S.; Aksyonov, D.A.; Samarin, A.S.; Karakulina, O.M.; Hadermann, J.; Stevenson, K.J.; Khasanova, N.R.; Abakumov, A.M.; Antipov, E., V | ||||
| Title | Tuning the crystal structure of A2CoPO4F(A=Li,Na) fluoride-phosphates : a new layered polymorph of LiNaCoPO4F | Type | A1 Journal article | ||
| Year | 2019 | Publication | European journal of inorganic chemistry | Abbreviated Journal | Eur J Inorg Chem |
| Volume | 2019 | Issue | 2019 | Pages | 4365-4372 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Co-containing fluoride-phosphates are of interest in sense of delivering high electrode potentials and attractive specific energy values as positive electrode materials for rechargeable batteries. In this paper we report on a new Co-based fluoride-phosphate, LiNaCoPO4F, with a layered structure (2D), which was Rietveld-refined based on X-ray powder diffraction data [P2(1)/c, a = 6.83881(4) angstrom, b = 11.23323(5) angstrom, c = 5.07654(2) angstrom, beta = 90.3517(5) degrees, V = 389.982(3) angstrom(3)] and validated by electron diffraction and high-resolution scanning transmission electron microscopy. The differential scanning calorimetry measurements revealed that 2D-LiNaCoPO4F forms in a narrow temperature range of 520-530 degrees C and irreversibly converts to the known 3D-LiNaCoPO4F modification (Pnma) above 530 degrees C. The non-carbon-coated 2D-LiNaCoPO4F shows reversible electrochemical activity in Li-ion cell in the potential range of 3.0-4.9 V vs. Li/Li+ with an average potential of approximate to 4.5 V and in Na-ion cell in the range of 3.0-4.5 V vs. Na/Na+ exhibiting a plateau profile centered around 4.2 V, in agreement with the calculated potentials by density functional theory. The energy barriers for both Li+ and Na+ migration in 2D-LiNaCoPO4F amount to 0.15 eV along the [001] direction rendering 2D-LiNaCoPO4F as a viable electrode material for high-power Li- and Na-ion rechargeable batteries. The discovery and stabilization of the 2D-LiNaCoPO4F polymorph indicates that temperature influence on the synthesis of A(2)MPO(4)F fluoride-phosphates needs more careful examination with perspective to unveil new structures. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000484135500001 | Publication Date | 2019-08-07 | |
| 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 | Open Access | ||
| Notes | ; This work is supported by the Russian Science Foundation (grant 17-73-30006). The authors greatly thank Dr. D. Rupasov for TG-DSC experiments, B. D. Shmykov and A. I. Manoilov for assistance with sample preparation, the Skoltech Center for Energy Science and Technology and the Moscow State University Program of Development up to 2020. J. Hadermann and O. M. Karakulina acknowledge support from the FWO under grant G040116N. ; | Approved | Most recent IF: 2.444 | ||
| Call Number | UA @ admin @ c:irua:162857 | Serial | 5403 | ||
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| Author | Alvarez-Martin, A.; Cleland, T.P.; Kavich, G.M.; Janssens, K.; Newsome, G.A. | ||||
| Title | Rapid evaluation of the debromination mechanism of eosin in oil paint by direct analysis in real time and direct infusion-electrospray ionization mass spectrometry | Type | A1 Journal article | ||
| Year | 2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 91 | Issue | 16 | Pages | 10856-10863 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Eosin is a synthetic organic colorant prone to fading under the influence of light. On the basis of the growing interest in the understanding of the discoloration mechanism of eosin-based lakes, this study compares the ability of two ultrafast and ultrasensitive mass spectrometry techniques to detect eosin derivatives in complex matrices, such as oil media without the use of conventional separation columns or additional sample preparation protocols. Direct analysis in real time mass spectrometry (DART-MS) and direct infusion electrospray ionization mass spectrometry (DI-ESI-MS) were used to characterize the degradation pathway of eosin in oil media. The analysis protocols developed in this study are applied to discern the degradation mechanism of the lake pigment eosin (comprising the molecule per se complexed to an inorganic substrate) dispersed in linseed oil to create an oil paint. The analysis of oil paints by high resolution MS without an extraction methodology that modifies the system chemistry allowed us to identify the degradation forms without causing any additional fragmentation. Both techniques revealed the primary photodegradation pathway of eosin in linseed oil, and DI-ESI-MS provided additional information on the native conformation of the lake. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000482545300069 | Publication Date | 2019-07-30 | |
| 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 | 3 | Open Access | |
| Notes | ; The authors would like to acknowledge the SolarPaint project (GOA program, Antwerp University Research Council) and Smithsonian Institution for financial support. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:162879 | Serial | 5800 | ||
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| Author | Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A. | ||||
| Title | Effect of oxidative stress on cystine transportation by xC‾ antiporter | Type | A1 Journal article | ||
| Year | 2019 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | Arch Biochem Biophys |
| Volume | 674 | Issue | Pages | 108114 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We performed computer simulations to investigate the effect of oxidation on the extracellular cystine (CYC) uptake by the xC− antiporter. The latter is important for killing of cancer cells. Specifically, applying molecular dynamics (MD) simulations we studied the transport of CYC across xCT, i.e., the light subunit of the xC− antiporter, in charge of bidirectional transport of CYC and glutamate. We considered the outward facing (OF) configuration of xCT, and to study the effect of oxidation, we modified the Cys327 residue, located in the vicinity of the extracellular milieu, to cysteic acid (CYO327). Our computational results showed that oxidation of Cys327 results in a free energy barrier for CYC translocation, thereby blocking the access of CYC to the substrate binding site of the OF system. The formation of the energy barrier was found to be due to the conformational changes in the channel. Analysis of the MD trajectories revealed that the reorganization of the side chains of the Tyr244 and CYO327 residues play a critical role in the OF channel blocking. Indeed, the calculated distance between Tyr244 and either Cys327 or CYO327 showed a narrowing of the channel after oxidation. The obtained free energy barrier for CYC translocation was found to be 33.9kJmol−1, indicating that oxidation of Cys327, by e.g., cold atmospheric plasma, is more effective in inhibiting the xC− antiporter than in the mutation of this amino acid to Ala (yielding a barrier of 32.4kJmol−1). The inhibition of the xC− antiporter may lead to Cys starvation in some cancer cells, eventually resulting in cancer cell death. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000525439700011 | Publication Date | 2019-09-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-9861 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.165 | Times cited | Open Access | ||
| Notes | Ministry of Science, Research and Technology of Iran; University of Antwerp; Research Foundation − Flanders, 1200219N ; Universiteit Antwerpen; Hercules Foundation; Flemish Government; UA; M. G. acknowledges funding from the Ministry of Science, Research and Technology of Iran and from the University of Antwerp in Belgium. M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant number 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. | Approved | Most recent IF: 3.165 | ||
| Call Number | PLASMANT @ plasmant @c:irua:163474 | Serial | 5372 | ||
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| Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
| Title | Molecular dynamics simulations of mechanical stress on oxidized membranes | Type | A1 Journal article | ||
| Year | 2019 | Publication | Biophysical chemistry | Abbreviated Journal | Biophys Chem |
| Volume | 254 | Issue | Pages | 106266 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Biomembranes are under constant attack of free radicals that may lead to lipid oxidation in conditions of oxidative stress. The products generated during lipid oxidation are responsible for structural and dynamical changes which may jeopardize the membrane function. For instance, the local rearrangements of oxidized lipid molecules may induce membrane rupture. In this study, we investigated the effects of mechanical stress on oxidized phospholipid bilayers (PLBs). Model bilayers were stretched until pore formation (or poration) using nonequilibrium molecular dynamics simulations. We studied single-component homogeneous membranes composed of lipid oxidation products, as well as two-component heterogeneous membranes with coexisting native and oxidized domains. In homogeneous membranes, the oxidation products with —OH and —OOH groups reduced the areal strain required for pore formation, whereas the oxidation product with ]O group behaved similarly to the native membrane. In heterogeneous membranes composed of oxidized and non-oxidized domains, we tested the hypothesis according to which poration may be facilitated at the domain interface region. However, results were inconclusive due to their large statistical variance and sensitivity to simulation setup parameters. We pointed out important technical issues that need to be considered in future simulations of mechanically-induced poration of heterogeneous membranes. This research is of interest for photodynamic therapy and plasma medicine, because ruptured and intact plasma membranes are experimentally considered hallmarks of necrotic and apoptotic cell death. | ||||
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| Language | Wos | 000502890900015 | Publication Date | 2019-09-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0301-4622 | ISBN | Additional Links |
UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.402 | Times cited | Open Access | ||
| Notes | São Paulo Research Foundation, 2012/50680-5 ; National Counsel of Technological and Scientific Development, 459270/2014-1 ; We are thankful for the financial support received from the São Paulo Research Foundation (FAPESP) (grant no. 2012/50680-5) and from the National Counsel of Technological and Scientific Development (CNPq) (grant no. 459270/2014-1). MCO acknowledges UFABC for the Master's scholarship granted. | Approved | Most recent IF: 2.402 | ||
| Call Number | PLASMANT @ plasmant @c:irua:163477 | Serial | 5374 | ||
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