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Author Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C.
Title Modeling the physicochemical properties of natural deep eutectic solvents : a review Type A1 Journal article
Year 2020 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume (down) 13 Issue 15 Pages 3789-3804
Keywords A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE)
Abstract Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000541499100001 Publication Date 2020-05-07
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 8.4 Times cited Open Access
Notes Approved Most recent IF: 8.4; 2020 IF: 7.226
Call Number UA @ admin @ c:irua:168851 Serial 6770
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Author Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M.
Title Clogging and unclogging of hydrocarbon-contaminated nanochannels Type A1 Journal article
Year 2022 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume (down) 13 Issue 49 Pages 11454-11463
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000893147700001 Publication Date 2022-12-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor 5.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.7
Call Number UA @ admin @ c:irua:192815 Serial 7263
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Author Rogolino, A.; Claes, N.; Cizaurre, J.; Marauri, A.; Jumbo-Nogales, A.; Lawera, Z.; Kruse, J.; Sanroman-Iglesias, M.; Zarketa, I.; Calvo, U.; Jimenez-Izal, E.; Rakovich, Y.P.; Bals, S.; Matxain, J.M.; Grzelczak, M.
Title Metal-polymer heterojunction in colloidal-phase plasmonic catalysis Type A1 Journal article
Year 2022 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume (down) 13 Issue 10 Pages 2264-2272
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Plasmonic catalysis in the colloidal phase requires robust surface ligands that prevent particles from aggregation in adverse chemical environments and allow carrier flow from reagents to nanoparticles. This work describes the use of a water-soluble conjugated polymer comprising a thiophene moiety as a surface ligand for gold nanoparticles to create a hybrid system that, under the action of visible light, drives the conversion of the biorelevant NAD+ to its highly energetic reduced form NADH. A combination of advanced microscopy techniques and numerical simulations revealed that the robust metal-polymer heterojunction, rich in sulfonate functional groups, directs the interaction of electron-donor molecules with the plasmonic photocatalyst. The tight binding of polymer to the gold surface precludes the need for conventional transition-metal surface cocatalysts, which were previously shown to be essential for photocatalytic NAD(+) reduction but are known to hinder the optical properties of plasmonic nanocrystals. Moreover, computational studies indicated that the coating polymer fosters a closer interaction between the sacrificial electron-donor triethanolamine and the nanoparticles, thus enhancing the reactivity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000776518000001 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 1 Open Access OpenAccess
Notes This work was supported by grant PID2019-111772RB-I00 funded by MCIN/AEI/10.13039/501100011033 and grant IT 1254-19 funded by Basque Government. The authors acknowledge the financial support of the European Commission (EUSMI, Grant 731019). S.B. is grateful to the European Research Council (ERC-CoG-2019 815128). The authors acknowledge the contributions by Dr. Adrian Pedrazo Tardajos related to sample support and electron microscopy experiments.; realnano;sygmaSB Approved Most recent IF: 5.7
Call Number UA @ admin @ c:irua:188008 Serial 7062
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Author Jochems, P.; Satyawali, Y.; Diels, L.; Dejonghe, W.
Title Enzyme immobilization on/in polymeric membranes : status, challenges and perspectives in biocatalytic membrane reactors (BMRs) Type A1 Journal article
Year 2011 Publication Green chemistry : cutting-edge research for a greener sustainable future Abbreviated Journal
Volume (down) 13 Issue 7 Pages 1609-1623
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Immobilization of enzymes is beneficial in terms of improving the process economics by enabling enzyme re-use and enhancing overall productivity and robustness. Increasingly, membranes are thought to be good supports for enzyme immobilization. These resulting biocatalytic membranes are integrated in reactors known as biocatalytic membrane reactors (BMRs) which enable the integration of biocatalysis and separation. Often the available commercial membranes require modifications to make them suitable for enzyme immobilization. Different immobilization techniques can be used on such suitable membranes, but no general rules exist for making a choice between them. Despite the advantages of BMR application, there are some issues which need to be addressed in order to achieve up-scaling of such systems. In this review, the different aspects of enzyme immobilization on membranes are discussed to show the complexity of this interdisciplinary technology. In addition, the existing issues which require further investigation are highlighted.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000292450600002 Publication Date 2011-05-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9262; 1463-9270 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:89567 Serial 7930
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Author Van Grieken, R.; Speecke, A.; Hoste, J.
Title Geometry errors in 14 MeV neutron activation analysis Type A3 Journal article
Year 1973 Publication Journal of radioanalytical chemistry Abbreviated Journal
Volume (down) 13 Issue 1 Pages 225-233
Keywords A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract The effects of inaccurate sample sizes and sample positioning on 14 MeV neutron activation analysis results are estimated for 30, 20 and 10 mm diameter targets. It appears that axial positioning is the most critical parameter and that using a larger tritium target will yield an overall improvement of the reproducibility.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2006-10-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0134-0719; 2064-2857 ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116453 Serial 7999
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Author Roekens, E.J.; Van Grieken, R.E.
Title Kinetics of iron(II) oxidation in seawater of various pH Type A1 Journal article
Year 1983 Publication Marine chemistry Abbreviated Journal
Volume (down) 13 Issue 3 Pages 195-202
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract The rate of iron(II) oxidation in North Sea water of pH 5.510 in the range 1025°C has been studied. The oxygenation rate depends linearly on the iron(II) and dissolved oxygen concentrations. The second-order dependence on [OH−], found by several investigators for synthetic solutions, was confirmed in seawater, but only for pOH > 6.9. For pOH < 5.9 the rate appeared to be independent of the pOH. In the intermediate range, pOH 5.96.9, corresponding to the natural pH of seawater, a first-order dependence on the pOH is obeyed. The important discrepancy in the literature between the second-order rate constant for NaCHO3 solutions and for seawater can be attributed predominantly to the incorrect assumption of a second-order pOH dependence in natural seawater. The results can be useful, for example, in predicting the effect of dumping acidic iron waste from the titanium-dioxide industry into the ocean.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1983RD52600003 Publication Date 2003-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-4203; 1872-7581 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116695 Serial 8140
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Author Cataldo, M.; Evangelista, H.; Simões, J.C.; Godoi, R.H.M.; Simmonds, I.; Hollanda, M.H.; Wainer, I.; Aquino, F.; Van Grieken, R.
Title Mineral dust variability in central West Antarctica associated with ozone depletion Type A1 Journal article
Year 2013 Publication Atmospheric chemistry and physics Abbreviated Journal
Volume (down) 13 Issue 4 Pages 2165-2175
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract We present here data of mineral dust variability retrieved from an ice core of the central West Antarctic, spanning the last five decades. Main evidence provided by the geochemical analysis is that northerly air mass incursions to the coring site, tracked by insoluble dust microparticles, have declined over the past 50 yr. This result contrasts with dust records from ice cores reported to the coastal West Antarctic that show increases since mid-20th century. We attribute this difference to regional climatic changes due to the ozone depletion and its implications to westerly winds. We found that the diameters of insoluble microparticles in the central West Antarctica ice core are significantly correlated with cyclone depth (energy) and wind intensity around Antarctica.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000315406600027 Publication Date 2013-02-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1680-7316; 1680-7324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:105832 Serial 8250
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Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title A critical comparison of MINDO/3, MNDO, AM1 and PM3 for a model problem: carbon clusters C2-C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants Type A1 Journal article
Year 1991 Publication Journal of computational chemistry Abbreviated Journal J Comput Chem
Volume (down) 12 Issue Pages 52-70
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Wiley Place of Publication New York, N.Y. Editor
Language Wos A1991EQ52200006 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0192-8651; 1096-987x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.589 Times cited 76 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 #
Call Number UA @ lucian @ c:irua:712 Serial 541
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Author Ustarroz, J.; Gupta, U.; Hubin, A.; Bals, S.; Terryn, H.
Title Electrodeposition of Ag nanoparticles onto carbon coated TEM grids : a direct approach to study early stages of nucleation Type A1 Journal article
Year 2010 Publication Electrochemistry communications Abbreviated Journal Electrochem Commun
Volume (down) 12 Issue 12 Pages 1706-1709
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract An innovative experimental approach to study the electrodeposition of small nanoparticles and the early stages of electrochemical nucleation and growth is presented. Carbon coated gold TEM grids are used as substrates for the electrodeposition of silver nanoparticles so that electrochemical data, FESEM, HAADFSTEM and HRTEM data can be acquired from the same sample without the need to remove the particles from the substrate. It is shown that the real distribution of nanoparticles cannot be resolved by FESEM whereas HAADFSTEM analysis confirms that a distribution of small nanoparticles (d ≈ 12 nm) coexist with large nanoparticles corresponding to a bimodal size distribution. Besides, particles grown under the same conditions have been found to present different structures such as monocrystals, polycrystals or aggregates of smaller particles.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000285904700010 Publication Date 2010-10-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1388-2481; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.396 Times cited 52 Open Access
Notes Fwo Approved Most recent IF: 4.396; 2010 IF: 4.287
Call Number UA @ lucian @ c:irua:87612 Serial 900
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Author Hervieu, M.; Martin, C.; Maignan, A.; Van Tendeloo, G.; Jirak, Z.; Hejtmanek, J.; Barnabe, A.; Thopart, D.; Raveau, B.
Title Structural and magnetotransport transitions in the electron-doped Pr1-xSrxMnO3(0.85\leq x\leq1) manganites Type A1 Journal article
Year 2000 Publication Chemistry and materials Abbreviated Journal Chem Mater
Volume (down) 12 Issue 5 Pages 1456-1462
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The exploration of the Mn4+-rich side of the Pr1-xSrxMnO3 system has allowed the extension of the domain of the cubic perovskite, by using a two-step process, combining synthesis under Ar flow at high temperature and O-2 pressure annealing at lower temperature. We show that these Pr-doped cubic perovskites exhibit a coupled structural (cubic-tetragonal) and magnetic (para-antiferro) transition connected with a resistivity jump at the same temperature. The strong interplay between lattice, charges, and spins for these oxides results from the appearance at low temperature of the distorted C-type antiferromagnetic structure. The Pr1-xSrxMnO3 magnetic phase diagram shows, for 0.9 less than or equal to x less than or equal to 1 (i.e., on the Mn4+-rich side), the existence at low temperature of C- and G-type antiferromagnetism. The absence of ferromagnetic-antiferromagnetic competition explains that magnetoresistante properties are not observed in this system, in contrast to Mn4+-rich Ln(1-x)Ca(x)MnO(3) systems.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000087136800039 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 24 Open Access
Notes Approved Most recent IF: 9.466; 2000 IF: 3.580
Call Number UA @ lucian @ c:irua:103454 Serial 3198
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Author Neyts, E.C.
Title Atomistic simulations of plasma catalytic processes Type A1 Journal article
Year 2018 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume (down) 12 Issue 1 Pages 145-154
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000425156500017 Publication Date 2017-09-30
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 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.712
Call Number UA @ lucian @ c:irua:149233 Serial 4927
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Author Van Eynde, E.; Tytgat, T.; Smits, M.; Verbruggen, S.W.; Hauchecorne, B.; Lenaerts, S.
Title Biotemplated diatom silica-titania materials for air purification Type A1 Journal article
Year 2013 Publication Photochemical & photobiological sciences Abbreviated Journal Photoch Photobio Sci
Volume (down) 12 Issue 4 Pages 690-695
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract We present a novel manufacture route for silicatitania photocatalysts using the diatom microalga Pinnularia sp. Diatoms self-assemble into porous silica cell walls, called frustules, with periodic micro-, meso- and macroscale features. This unique hierarchical porous structure of the diatom frustule is used as a biotemplate to incorporate titania by a solgel methodology. Important material characteristics of the modified diatom frustules under study are morphology, crystallinity, surface area, pore size and optical properties. The produced biosilicatitania material is evaluated towards photocatalytic activity for NOx abatement under UV radiation. This research is the first step to obtain sustainable, well-immobilised silicatitania photocatalysts using diatoms.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000316572500016 Publication Date 2012-10-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1474-905x; 1474-9092 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.344 Times cited 18 Open Access
Notes ; ; Approved Most recent IF: 2.344; 2013 IF: 2.939
Call Number UA @ admin @ c:irua:106625 Serial 5930
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Author Gerrits, N.
Title Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (down) 12 Issue 51 Pages 12157-12164
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000734045900001 Publication Date 2021-12-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.353 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 9.353
Call Number UA @ admin @ c:irua:184717 Serial 7413
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Author Cataldo,.; Evangelista, H.; Simões, J.C.; Godoi, R.H.M.; Simmonds, I.; Hollanda, M.H.; Wainer, I.; Aquino, F.E.; Van Grieken, R.
Title Mineral dust variability in central West Antarctica associated with ozone depletion Type A1 Journal article
Year 2012 Publication Atmospheric chemistry and physics discussions Abbreviated Journal
Volume (down) 12 Issue 5 Pages 12685-12714
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Here we show that mineral dust retrieved from an ice core in the central West Antarctic sector, spanning the last five decades, provides evidence that northerly air mass incursions into Antarctica, tracked by dust microparticles, have slightly declined. This result contrasts with dust in ice core records reported in West/coastal Antarctica, which show significant increases to the present day. We attribute that difference, in part, to changes in the regional climate regime triggered by the ozone depletion and its consequences for the polar vortex intensity. The vortex maintains the Antarctic central region relatively isolated from mid-latitude air mass incursions with implications to the intensification of the Westerlies and to a persistent positive phase of the Southern Annular Mode. We also show that variability of the diameter of insoluble microparticles in central West Antarctica can be modeled by linear/quadratic functions of both cyclone depth (energy) and wind intensity around Antarctica.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2012-05-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1680-7367 ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:102568 Serial 8251
Permanent link to this record
 

 
Author Manaigo, F.; Bahnamiri, O.S.; Chatterjee, A.; Panepinto, A.; Krumpmann, A.; Michiels, M.; Bogaerts, A.; Snyders, R.
Title Electrical stability and performance of a nitrogen-oxygen atmospheric pressure gliding arc plasma Type A1 Journal article
Year 2024 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal
Volume (down) 12 Issue 13 Pages 5211-5219
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nonthermal plasmas are currently being studied as a green alternative to the Haber-Bosch process, which is, today, the dominant industrial process allowing for the fixation of nitrogen and, as such, a fundamental component for the production of nitrogen-based industrial fertilizers. In this context, the gliding arc plasma (GAP) is considered a promising choice among nonthermal plasma options. However, its stability is still a key parameter to ensure industrial transfer of the technology. Nowadays, the conventional approach to stabilize this plasma process is to use external resistors. Although this indeed allows for an enhancement of the plasma stability, very little is reported about how it impacts the process efficiency, both in terms of NOx yield and energy cost. In this work, this question is specifically addressed by studying a DC-powered GAP utilized for nitrogen fixation into NOx at atmospheric pressure stabilized by variable external resistors. Both the performance and the stability of the plasma are reported as a function of the utilization of the resistors. The results confirm that while the use of a resistor indeed allows for a strong stabilization of the plasma without impacting the NOx yield, especially at high plasma current, it dramatically impacts the energy cost of the process, which increases from 2.82 to 7.9 MJ/mol. As an alternative approach, we demonstrate that the replacement of the resistor by an inductor is promising since it allows for decent stabilization of the plasma, while it does not affect either the energy cost of the process or the NOx yield.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001186347900001 Publication Date 2024-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links UA library record; WoS full record
Impact Factor 8.4 Times cited Open Access
Notes Approved Most recent IF: 8.4; 2024 IF: 5.951
Call Number UA @ admin @ c:irua:204774 Serial 9146
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Author Kirschhock, C.E.A.; Kremer, S.P.B.; Vermant, J.; Van Tendeloo, G.; Jacobs, P.A.; Martens, J.A.
Title Design and synthesis of hierarchical materials from ordered zeolitic building units Type A1 Journal article
Year 2005 Publication Chemistry: a European journal Abbreviated Journal Chem-Eur J
Volume (down) 11 Issue 15 Pages 4306-4313
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000230761400001 Publication Date 2005-05-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0947-6539; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.317 Times cited 93 Open Access
Notes Approved Most recent IF: 5.317; 2005 IF: 4.907
Call Number UA @ lucian @ c:irua:60019 Serial 658
Permanent link to this record
 

 
Author Fröba, M.; Köhn, R.; Bouffaud, G.; Richard, O.; Van Tendeloo, G.
Title _Fe2O3 nanoparticles with mesoporous MCM-48 silica: in situ formation and characterisation Type A1 Journal article
Year 1999 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume (down) 11 Issue Pages 2858-2865
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000083261100032 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 202 Open Access
Notes Approved Most recent IF: 9.466; 1999 IF: 3.273
Call Number UA @ lucian @ c:irua:29721 Serial 3530
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Author Bekermann, D.; Gasparotto, A.; Barreca, D.; Devi, A.; Fischer, R.A.; Kete, M.; Štangar, U.L.; Lebedev, O.I.; Maccato, C.; Tondello, E.; Van Tendeloo, G.
Title ZnO nanorod arrays by plasma-enhanced CVD for light-activated functional applications Type A1 Journal article
Year 2010 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume (down) 11 Issue 11 Pages 2337-2340
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Switch of the surface properties: Supported ZnO nanorod arrays with tailored roughness and aspect ratios are successfully synthesized by plasma-enhanced chemical vapor deposition. Such nanostructures exhibit significant superhydrophilic and photocatalytic properties tunable as a function of their morphological organization (see picture). This renders them promising building blocks for the fabrication of stimuli-responsive materials.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000281061500008 Publication Date 2010-06-16
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 Esteem 026019 Approved Most recent IF: 3.075; 2010 IF: 3.340
Call Number UA @ lucian @ c:irua:84594 Serial 3935
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Author Bal, K.M.; Neyts, E.C.
Title Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds Type A1 Journal article
Year 2015 Publication Journal of chemical theory and computation Abbreviated Journal J Chem Theory Comput
Volume (down) 11 Issue 11 Pages 4545-4554
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000362921700004 Publication Date 2015-09-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9618 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.245 Times cited 41 Open Access
Notes K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. Approved Most recent IF: 5.245; 2015 IF: 5.498
Call Number c:irua:128183 Serial 3991
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Author Bal, K.M.; Bogaerts, A.; Neyts, E.C.
Title Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (down) 11 Issue 2 Pages 401-406
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000508473400008 Publication Date 2020-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited Open Access
Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number PLASMANT @ plasmant @c:irua:165587 Serial 5442
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Author Florea, A.; De Jong, M.; De Wael, K.
Title Electrochemical strategies for the detection of forensic drugs Type A1 Journal article
Year 2018 Publication Current opinion in electrochemistry Abbreviated Journal
Volume (down) 11 Issue 11 Pages 34-40
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Illicit drugs consumption and trafficking is spread worldwide and remains an increasing challenge for local authorities. Forensic drugs and their metabolites are released into wastewaters due to human excretion after illegal consumption of drugs and occasionally due to disposal of clandestine laboratory wastes into sewage systems, being recently classified as the latest group of emerging pollutants. Hence, it is essential to have efficient and accurate methods to detect these type of compounds in seized street samples, biological fluids and wastewaters in order to reduce and prevent trafficking and consumption and negative effects on aquatic systems. Electrochemical strategies offer a fast, portable, low-cost and accurate alternative to chromatographic and spectrometric methods, for the analysis of forensic drugs and metabolites in different matrices. Recent electrochemical strategies applied to the detection of illicit drugs in wastewaters, biological fluids and street samples are presented in this review, together with the impact of drug consumption on the environment.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000453710900007 Publication Date 2018-07-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2451-9103; 2451-9111 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 7 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 financial support from BELSPO, IOF-SBO and UAntwerp. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:152366 Serial 5597
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Author González-Rubio, G.; Milagres de Oliveira, T.; Albrecht, W.; Díaz-Núñez, P.; Castro-Palacio, J.C.; Prada, A.; González, R.I.; Scarabelli, L.; Bañares, L.; Rivera, A.; Liz-Marzán, L.M.; Peña-Rodríguez, O.; Bals, S.; Guerrero-Martínez, A.
Title Formation of Hollow Gold Nanocrystals by Nanosecond Laser Irradiation Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (down) 11 Issue 11 Pages 670-677
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The irradiation of spherical gold nanoparticles (AuNPs) with nanosecond laser pulses induces shape transformations yielding nanocrystals with an inner cavity. The concentration of the stabilizing surfactant, the use of moderate pulse fluences, and the size of the irradiated AuNPs determine the efficiency of the process and the nature of the void. Hollow nanocrystals are obtained when molecules from the surrounding medium (e.g., water and organic matter derived from the surfactant) are trapped during laser pulse irradiation. These experimental observations suggest the existence of a subtle balance between the heating and cooling processes experienced by the nanocrystals, which induce their expansion and subsequent recrystallization keeping exogenous matter inside. The described approach provides valuable insight into the mechanism of interaction of pulsed nanosecond laser with AuNPs, along with interesting prospects for the development of hollow plasmonic nanoparticles with potential applications related to gas and liquid storage at the nanoscale.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000512223400012 Publication Date 2020-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 15 Open Access OpenAccess
Notes This work has been funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grants RTI2018-095844-B-I00, PGC2018-096444-B-I00, ENE2015-70300-C3-3, and MAT2017-86659-R), the EUROfusion Consortium (Grant ENR-IFE19.CCFE-01) and the Madrid Regional Government (Grants P2018/NMT-4389 and P2018/EMT-4437). This project has received funding from the European Commission (grant 731019, EUSMI & grant 823717, ESTEEM3). The publication is based also upon work from COST Action TUMIEE (CA17126). The facilities provided by the Center for Ultrafast Lasers at Complutense University of Madrid are gratefully acknowledged. The authors also acknowledge the computer resources and technical assistance provided by the Centro de Supercomputacion y Visualizacion de Madrid (CeSViMa). L.M.L.-M. acknowledges the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant MDM-2017-0720). This project has also received funding from the European Research Council (ERC Consolidator Grant 815128, REALNANO). W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (Grant 797153, SOPMEN). A.P. and R.I.G. acknowledge the support of FONDECYT under Grants 3190123 and 11180557 and Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia FB-0807. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).; sygma; esteem3JRA; esteem3reported Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number EMAT @ emat @c:irua:166504 Serial 6334
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Author Ghorbanfekr, H.; Behler, J.; Peeters, F.M.
Title Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (down) 11 Issue 17 Pages 7363-7370
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000569375400061 Publication Date 2020-08-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 35 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number UA @ admin @ c:irua:171996 Serial 6546
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Author Leemans, J.; Singh, S.; Li, C.; Ten Brinck, S.; Bals, S.; Infante, I.; Moreels, I.; Hens, Z.
Title Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (down) 11 Issue 9 Pages 3339-3344
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We address the relation between surface chemistry and optoelectronic properties in semiconductor nanocrystals using core/crown CdSe/CdS nanoplatelets passivated by cadmium oleate (Cd(Ol)2) as model systems. We show that addition of butylamine to a nanoplatelet (NPL) dispersion maximally displaces ∼40% of the original Cd(Ol)2 capping. On the basis of density functional theory simulations, we argue that this behavior reflects the preferential displacement of Cd(Ol)2 from (near)-edge surface sites. Opposite from CdSe core NPLs, core/crown NPL dispersions can retain 45% of their initial photoluminescence efficiency after ligand displacement, while radiative exciton recombination keeps dominating the luminescent decay. Using electron microscopy observations, we assign this robust photoluminescence to NPLs with a complete CdS crown, which prevents charge carrier trapping in the near-edge surface sites created by ligand displacement. We conclude that Z-type ligands such as cadmium carboxylates can provide full electronic passivation of (100) facets yet are prone to displacement from (near)-edge surface sites.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000535177500024 Publication Date 2020-05-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 24 Open Access OpenAccess
Notes Universiteit Gent, GOA 01G01019 ; Fonds Wetenschappelijk Onderzoek, 17006602 FWO17/PDO/184 ; H2020 European Research Council, 714876 Phocona 815128 Realnano ; SIM-Flanders, SBO-QDOCCO ; Z.H. and S.B. acknowledge support by SIM-Flanders (SBO-QDOCCO). Z.H. acknowledges support by FWO-Vlaanderen (research project 17006602). Z.H. and I.M. acknowledge support by Ghent University (GOA n◦ 01G01019). J.L. acknowledges FWO-vlaanderen for a fellowship (SB PhD fellow at FWO). Sh.S acknowledges FWO postdoctoral funding (FWO17/PDO/184). This project has further received funding from the European Research Counsil under the European Union’s Horizon 2020 research and innovation programme (ERC Consolidator grant no. 815128 REALNANO and starting grant no. 714876 PHOCONA).; sygma Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number EMAT @ emat @c:irua:173994 Serial 6657
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Author Tsonev, I.; O’Modhrain, C.; Bogaerts, A.; Gorbanev, Y.
Title Nitrogen Fixation by an Arc Plasma at Elevated Pressure to Increase the Energy Efficiency and Production Rate of NOx Type A1 Journal article
Year 2023 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal
Volume (down) 11 Issue 5 Pages 1888-1897
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma-based nitrogen fixation for fertilizer production is an attractive alternative to the fossil fuel-based industrial processes. However, many factors hinder its applicability, e.g., the commonly observed inverse correlation between energy consumption and production rates or the necessity to enhance the selectivity toward NO2, the desired product for a more facile formation of nitrate-based fertilizers. In this work, we investigated the use of a rotating gliding arc plasma for nitrogen fixation at elevated pressures (up to 3 barg), at different feed gas flow rates and composition. Our results demonstrate a dramatic increase in the amount of NOx produced as a function of increasing pressure, with a record-low EC of 1.8 MJ/(mol N) while yielding a high production rate of 69 g/h and a high selectivity (94%) of NO2. We ascribe this improvement to the enhanced thermal Zeldovich mechanism and an increased rate of NO oxidation compared to the back reaction of NO with atomic oxygen, due to the elevated pressure.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000924366700001 Publication Date 2023-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.4 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G0G2322N ; Horizon 2020 Framework Programme, 965546 ; Approved Most recent IF: 8.4; 2023 IF: 5.951
Call Number PLASMANT @ plasmant @c:irua:194281 Serial 7239
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Author Eshtehardi, H.A.; van 't Veer, K.; Delplancke, M.-P.; Reniers, F.; Bogaerts, A.
Title Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency Type A1 Journal article
Year 2023 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal
Volume (down) 11 Issue 5 Pages 1720-1733
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis is emerging for plasma-assisted gas conversion processes. However, the underlying mechanisms of plasma catalysis are poorly understood. In this work, we present a 1D heterogeneous catalysis model with axial dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in the process stream in the axial direction), for plasma-catalytic NO production from N2/O2 mixtures. We investigate the concentration and reaction rates of each species formed as a function of time and position across the catalyst, in order to determine the underlying mechanisms. To obtain insights into how the performance of the process can be further improved, we also study how changes in the postplasma gas flow composition entering the catalyst bed and in the operation conditions of the catalytic stage affect the performance of NO production.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000926412800001 Publication Date 2023-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links UA library record; WoS full record
Impact Factor 8.4 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ; Approved Most recent IF: 8.4; 2023 IF: 5.951
Call Number PLASMANT @ plasmant @c:irua:195377 Serial 7241
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Author Vervloessem, E.; Gromov, M.; De Geyter, N.; Bogaerts, A.; Gorbanev, Y.; Nikiforov, A.
Title NH3and HNOxFormation and Loss in Nitrogen Fixation from Air with Water Vapor by Nonequilibrium Plasma Type A1 Journal article
Year 2023 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal
Volume (down) 11 Issue 10 Pages 4289-4298
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The current global energy crisis indicated that increasing our

insight into nonfossil fuel nitrogen fixation pathways for synthetic fertilizer

production is more crucial than ever. Nonequilibrium plasma is a good candidate

because it can use N2 or air as a N source and water directly as a H source, instead

of H2 or fossil fuel (CH4). In this work, we investigate NH3 gas phase formation

pathways from humid N2 and especially humid air up to 2.4 mol % H2O (100%

relative humidity at 20 °C) by optical emission spectroscopy and Fouriertransform

infrared spectroscopy. We demonstrate that the nitrogen fixation

capacity is increased when water vapor is added, as this enables HNO2 and NH3

production in both N2 and air. However, we identified a significant loss

mechanism for NH3 and HNO2 that occurs in systems where these species are

synthesized simultaneously; i.e., downstream from the plasma, HNO2 reacts with NH3 to form NH4NO2, which rapidly decomposes

into N2 and H2O. We also discuss approaches to prevent this loss mechanism, as it reduces the effective nitrogen fixation when not

properly addressed and therefore should be considered in future works aimed at optimizing plasma-based N2 fixation. In-line removal

of HNO2 or direct solvation in liquid are two proposed strategies to suppress this loss mechanism. Indeed, using liquid H2O is

beneficial for accumulation of the N2 fixation products. Finally, in humid air, we also produce NH4NO3, from the reaction of HNO3

with NH3, which is of direct interest for fertilizer application.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000953337700001 Publication Date 2023-03-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.4 Times cited Open Access OpenAccess
Notes This research is supported by the Excellence of Science FWOFNRS project (NITROPLASM, FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant No. 810182 − SCOPE ERC Synergy project), and the Fund for Scientific Research (FWO) Flanders Bioeconomy project (grant No. G0G2322N), funded by the European Union-NextGenerationEU. Approved Most recent IF: 8.4; 2023 IF: 5.951
Call Number PLASMANT @ plasmant @c:irua:195878 Serial 7254
Permanent link to this record
 

 
Author Eshtehardi, H.A.; Van ‘t Veer, K.; Delplancke, M.-P.; Reniers, F.; Bogaerts, A.
Title Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency Type A1 Journal article
Year 2023 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal
Volume (down) 11 Issue 5 Pages 1720-1733
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis is emerging for plasma-assisted gas conversion

processes. However, the underlying mechanisms of plasma catalysis are poorly

understood. In this work, we present a 1D heterogeneous catalysis model with axial

dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in

the process stream in the axial direction), for plasma-catalytic NO production from

N2/O2 mixtures. We investigate the concentration and reaction rates of each species

formed as a function of time and position across the catalyst, in order to determine the

underlying mechanisms. To obtain insights into how the performance of the process

can be further improved, we also study how changes in the postplasma gas flow

composition entering the catalyst bed and in the operation conditions of the catalytic

stage affect the performance of NO production.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000926412800001 Publication Date 2023-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links UA library record; WoS full record
Impact Factor 8.4 Times cited Open Access OpenAccess
Notes This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182 − SCOPE ERC Synergy project). 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: 8.4; 2023 IF: 5.951
Call Number PLASMANT @ plasmant @c:irua:195377 Serial 7257
Permanent link to this record
 

 
Author Eshtehardi, H.A.; Van ‘t Veer, K.; Delplancke, M.-P.; Reniers, F.; Bogaerts, A.
Title Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency Type A1 Journal article
Year 2023 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal
Volume (down) 11 Issue 5 Pages 1720-1733
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis is emerging for plasma-assisted gas conversion

processes. However, the underlying mechanisms of plasma catalysis are poorly

understood. In this work, we present a 1D heterogeneous catalysis model with axial

dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in

the process stream in the axial direction), for plasma-catalytic NO production from

N2/O2 mixtures. We investigate the concentration and reaction rates of each species

formed as a function of time and position across the catalyst, in order to determine the

underlying mechanisms. To obtain insights into how the performance of the process

can be further improved, we also study how changes in the postplasma gas flow

composition entering the catalyst bed and in the operation conditions of the catalytic

stage affect the performance of NO production.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000926412800001 Publication Date 2023-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 ISBN Additional Links UA library record; WoS full record
Impact Factor 8.4 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ; Approved Most recent IF: 8.4; 2023 IF: 5.951
Call Number PLASMANT @ plasmant @c:irua:195377 Serial 7258
Permanent link to this record
 

 
Author Chakravorty, R.; Van Grieken, R.
Title Co-precipitation with iron hydroxide and X-ray fluorescence analysis of trace metals in water Type A1 Journal article
Year 1982 Publication International journal of environmental analytical chemistry Abbreviated Journal
Volume (down) 11 Issue 1 Pages 67-80
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Preconcentration of transition trace ions by coprecipitation on iron-hydroxide has been combined with energy-dispersive X-ray fluorescence for environmental water analysis. The optimized preconcentration procedure implies adding 2 mg of iron to a 200 ml water sample, adding dilute NaOH up to pH 9, filtering off on a Nuclepore membrane after a 1 h equilibration time, and analyzing. Quantitative recoveries could then be obtained for Ni, Cu, Zn and Pb, e.g. at the 10 μg/l level in waters of varying salinity while Mn was partially collected. (In fact, for a given problem the iron carrier amount can be adjusted to obtain a satisfactory compromise between high recovery and low detection limit). The precision is 7-8% at the 10 μg/l level, and the detection limits are in the 0.5-1 μg/l range. Various environmental water samples are analysed by way of illustration.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1982NG99200007 Publication Date 2007-07-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0306-7319 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116573 Serial 7676
Permanent link to this record