| Home | << 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 >> |
|
| Records | |||||
|---|---|---|---|---|---|
| Author | Li, S.; Sun, J.; Gorbanev, Y.; van’t Veer, K.; Loenders, B.; Yi, Y.; Kenis, T.; Chen, Q.; Bogaerts, A. | ||||
| Title | Plasma-Assisted Dry Reforming of CH4: How Small Amounts of O2Addition Can Drastically Enhance the Oxygenate Production─Experiments and Insights from Plasma Chemical Kinetics Modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | ACS Sustainable Chemistry & Engineering | Abbreviated Journal | ACS Sustainable Chem. Eng. |
| Volume | 11 | Issue  |
42 | Pages | 15373-15384 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma-based dry reforming of methane (DRM) into high-value-added oxygenates is an appealing approach to enable otherwise thermodynamically unfavorable chemical reactions at ambient pressure and near room temperature. However, it suffers from coke deposition due to the deep decomposition of CH4. In this work, we assess the DRM performance upon O2 addition, as well as varying temperature, CO2/CH4 ratio, discharge power, and gas residence time, for optimizing oxygenate production. By adding O2, the main products can be shifted from syngas (CO + H2) toward oxygenates. Chemical kinetics modeling shows that the improved oxygenate production is due to the increased concentration of oxygen-containing radicals, e.g., O, OH, and HO2, formed by electron impact dissociation [e + O2 → e + O + O/O(1D)] and subsequent reactions with H atoms. Our study reveals the crucial role of oxygen-coupling in DRM aimed at oxygenates, providing practical solutions to suppress carbon deposition and at the same time enhance the oxygenates production in plasma-assisted DRM. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001082603900001 | Publication Date | 2023-10-23 | |
| 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 | Not_Open_Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, S001619N ; China Scholarship Council, 202006060029 ; National Natural Science Foundation of China, 21975018 ; H2020 European Research Council, 810182 ; | Approved | Most recent IF: 8.4; 2023 IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201013 | Serial | 8966 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of the American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | 133 | Issue |
43 | Pages | 17225-17231 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000297380900026 | Publication Date | 2011-10-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863;1520-5126; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | 116 | Open Access | |
| Notes | Approved | Most recent IF: 13.858; 2011 IF: 9.907 | |||
| Call Number | UA @ lucian @ c:irua:92043 | Serial | 309 | ||
| Permanent link to this record | |||||
| Author | Zhang, Y.; Jiang, W.; Bogaerts, A. | ||||
| Title | Kinetic simulation of direct-current driven microdischarges in argon at atmospheric pressure | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 47 | Issue |
43 | Pages | 435201 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A one-dimensional, implicit particle-in-cell Monte Carlo collision model is used to simulate the plasma kinetic properties at a steady state in a parallel-plate direct current argon glow microdischarge under various operating conditions, such as driving voltage (301000 V) and gap size (101000 µm) at atmospheric pressure. First, a comparison between rf and dc modes is shown for the same pressure, driving voltage and gap spacing. Furthermore, the effect of gap size scaling (in the range of 101000 µm) on the breakdown voltage, peak electron density and peak electron current density at the breakdown voltage is examined. The breakdown voltage is lower than 150 V in all gaps considered. The microdischarge is found to have a neutral bulk plasma region and a cathode sheath region with size varying with the applied voltage and the discharge gap. In our calculations, the electron and ion densities are of the order of 10181023 m−3, which is in the glow discharge limit, as the ionization degree is lower than 1% . The electron energy distribution function shows a two-energy group distribution at a gap of 10 µm and a three-energy group distribution at larger gaps such as 200 µm and 1000 µm, emphasizing the importance of the gap spacing in dc microdischarges. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000343150500011 | Publication Date | 2014-10-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 10 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:119152 | Serial | 1759 | ||
| Permanent link to this record | |||||
| Author | Mao, M.; Wang, Y.N.; Bogaerts, A. | ||||
| Title | Numerical study of the plasma chemistry in inductively coupled SF6 and SF6/AR plasmas used for deep silicon etching applications | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 44 | Issue |
43 | Pages | 435202,1-435202,15 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A hybrid model, called the hybrid plasma equipment model, was used to study inductively coupled SF6 plasmas used for Si etching applications. The plasma properties such as number densities of electrons, positive and negative ions, and neutrals are calculated under typical etching conditions. The electron kinetics is analysed by means of the electron energy probability function. The plasma chemistry taking place in pure SF6 and in an Ar/SF6 mixture is also discussed, and finally the effect of the argon fraction on the plasma properties is investigated. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000296591100004 | Publication Date | 2011-10-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 20 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2011 IF: 2.544 | |||
| Call Number | UA @ lucian @ c:irua:91754 | Serial | 2409 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube | Type | A1 Journal article | ||
| Year | 2018 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
| Volume | 439 | Issue |
439 | Pages | 934-945 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000427457100112 | Publication Date | 2018-01-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | 8 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 3.387 | |||
| Call Number | UA @ lucian @ c:irua:150745 | Serial | 4960 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | Accurate ab initio quartic force fields and thermochemistry of FNO and CINO | Type | A1 Journal article | ||
| Year | 1994 | Publication | The journal of physical chemistry | Abbreviated Journal | |
| Volume | 98 | Issue |
44 | Pages | 11394-11400 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | A1994PP89400022 | Publication Date | 2005-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3654;1541-5740; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 21 | Open Access | ||
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12310 | Serial | 44 | ||
| Permanent link to this record | |||||
| Author | Aerts, R.; Martens, T.; Bogaerts, A. | ||||
| Title | Influence of vibrational states on CO2 splitting by dielectric barrier discharges | Type | A1 Journal article | ||
| Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 116 | Issue |
44 | Pages | 23257-23273 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000310769300012 | Publication Date | 2012-10-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| 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 | 112 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | |||
| Call Number | UA @ lucian @ c:irua:101764 | Serial | 1659 | ||
| Permanent link to this record | |||||
| Author | Trenchev, G.; Kolev, S.; Wang, W.; Ramakers, M.; Bogaerts, A. | ||||
| Title | CO2Conversion in a Gliding Arc Plasmatron: Multidimensional Modeling for Improved Efficiency | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue |
44 | Pages | 24470-24479 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The gliding arc plasmatron (GAP) is a highly efficient atmospheric plasma source, which is very promising for CO2 conversion applications. To understand its operation principles and to improve its application, we present here comprehensive modeling results, obtained by means of computational fluid dynamics simulations and plasma modeling. Because of the complexity of the CO2 plasma, a full 3D plasma model would be computationally impractical. Therefore, we combine a 3D turbulent gas flow model with a 2D plasma and gas heating model in order to calculate the plasma parameters and CO2 conversion characteristics. In addition, a complete 3D gas flow and plasma model with simplified argon chemistry is used to evaluate the gliding arc evolution in space and time. The calculated values are compared with experimental data from literature as much as possible in order to validate the model. The insights obtained in this study are very helpful for improving the application of CO2 conversion, as they allow us to identify the limiting factors in the performance, based on which solutions can be provided on how to further improve the capabilities of CO2 conversion in the GAP. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000415140400014 | Publication Date | 2017-11-09 | |
| 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 | Open Access | OpenAccess | |
| Notes | H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, 11U5316N G038316N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:147193 | Serial | 4765 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Tu, X.; Whitehead, J.C.; Centi, G.; Lefferts, L.; Guaitella, O.; Azzolina-Jury, F.; Kim, H.-H.; Murphy, A.B.; Schneider, W.F.; Nozaki, T.; Hicks, J.C.; Rousseau, A.; Thevenet, F.; Khacef, A.; Carreon, M. | ||||
| Title | The 2020 plasma catalysis roadmap | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physics D-Applied Physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 53 | Issue |
44 | Pages | 443001 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, CH4 activation into hydrogen, higher hydrocarbons or oxygenates, and NH3 synthesis. Other applications are already more established, such as for air pollution control, e.g. volatile organic compound remediation, particulate matter and NOx removal. In addition, plasma is also very promising for catalyst synthesis and treatment. Plasma catalysis clearly has benefits over ‘conventional’ catalysis, as outlined in the Introduction. However, a better insight into the underlying physical and chemical processes is crucial. This can be obtained by experiments applying diagnostics, studying both the chemical processes at the catalyst surface and the physicochemical mechanisms of plasma-catalyst interactions, as well as by computer modeling. The key challenge is to design cost-effective, highly active and stable catalysts tailored to the plasma environment. Therefore, insight from thermal catalysis as well as electro- and photocatalysis is crucial. All these aspects are covered in this Roadmap paper, written by specialists in their field, presenting the state-of-the-art, the current and future challenges, as well as the advances in science and technology needed to meet these challenges. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000563194400001 | Publication Date | 2020-10-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.4 | Times cited | Open Access | OpenAccess | |
| Notes | U.S. Department of Energy, DE-FE0031862 DE-FG02-06ER15830 ; U.S. Air Force Office of Scientific Research, FA9550-18-1-0157 ; University of Antwerp, 32249 ; JSPS KAKENSHI, JP18H01208 ; UK EPSRC Impact Acceleration Account; National Science Foundation, EEC-1647722 ; H2020 Marie Skłodowska-Curie Actions, 823745 ; Horizon 2020 Framework Programme, 810182 – SCOPE ERC Synergy pr ; This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182—SCOPE ERC Synergy project). | Approved | Most recent IF: 3.4; 2020 IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:171915 | Serial | 6408 | ||
| Permanent link to this record | |||||
| Author | Vermeiren, V.; Bogaerts, A. | ||||
| Title | Supersonic Microwave Plasma: Potential and Limitations for Energy-Efficient CO2Conversion | Type | A1 Journal Article | ||
| Year | 2018 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 122 | Issue |
45 | Pages | 25869-25881 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Supersonic flows provide a high thermodynamic nonequilibrium, which is crucial for energy-efficient conversion of CO 2 in microwave plasmas and are therefore of great interest. However, the effect of the flow on the chemical reactions is poorly understood. In this work, we present a combined flow and plasma chemical kinetics model of a microwave CO 2 plasma in a Laval nozzle setup. The effects of the flow field on the different dissociation and recombination mechanisms, the vibrational distribution, and the vibrational transfer mechanism are discussed. In addition, the effect of experimental parameters, like position of power deposition, outlet pressure, and specific energy input, on the CO 2 conversion and energy efficiency is examined. The short residence time of the gas in the plasma region, the shockwave, and the maximum critical heat, and thus power, that can be added to the flow to avoid thermal choking are the main obstacles to reaching high energy efficiencies. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000451101400016 | Publication Date | 2018-11-15 | |
| 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 | 5 | Open Access | Not_Open_Access |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:155412 | Serial | 5070 | ||
| Permanent link to this record | |||||
| Author | Michiels, R.; Engelmann, Y.; Bogaerts, A. | ||||
| Title | Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue |
47 | Pages | 25859-25872 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) | ||||
| Abstract | We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000595545800023 | Publication Date | 2020-11-25 | |
| 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 | 3.7 | Times cited | Open Access | Not_Open_Access: Available from 15.07.2021 | |
| Notes | Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:173864 | Serial | 6443 | ||
| Permanent link to this record | |||||
| Author | Tinck, S.; Tillocher, T.; Dussart, R.; Bogaerts, A. | ||||
| Title | Cryogenic etching of silicon with SF6 inductively coupled plasmas: a combined modelling and experimental study | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 48 | Issue |
48 | Pages | 155204 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A hybrid Monte Carlofluid model is applied to simulate the wafer-temperature-dependent etching of silicon with SF6 inductively coupled plasmas (ICP). The bulk plasma within the ICP reactor volume as well as the surface reactions occurring at the wafer are self-consistently described. The calculated etch rates are validated by experiments. The calculations and experiments are performed at two different wafer temperatures, i.e. 300 and 173 K, resembling conventional etching and cryoetching, respectively. In the case of cryoetching, a physisorbed SFx layer (x = 06) is formed on the wafer, which is negligible at room temperature, because of fast thermal desorption, However, even in the case of cryoetching, this layer can easily be disintegrated by low-energy ions, so it does not affect the etch rates. In the investigated pressure range of 19 Pa, the etch rate is always slightly higher at cryogenic conditions, both in the experiments and in the model, and this could be explained in the model due to a local cooling of the gas above the wafer, making the gas denser and increasing the flux of reactive neutrals, like F and F2, towards the wafer. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000351856600009 | Publication Date | 2015-03-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 9 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2015 IF: 2.721 | |||
| Call Number | c:irua:124209 | Serial | 551 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. | ||||
| Title | The effect of hydrogen on the electronic and bonding properties of amorphous carbon | Type | A1 Journal article | ||
| Year | 2006 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 18 | Issue |
48 | Pages | 10803-10815 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000242650600008 | Publication Date | 2006-11-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 13 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 2006 IF: 2.038 | |||
| Call Number | UA @ lucian @ c:irua:60468 | Serial | 816 | ||
| Permanent link to this record | |||||
| Author | Zhang, Y.-R.; Bogaerts, A.; Wang, Y.-N. | ||||
| Title | Fluid simulation of the phase-shift effect in Ar/CF4 capacitively coupled plasmas | Type | A1 Journal article | ||
| Year | 2012 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 45 | Issue |
48 | Pages | 485204 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A two-dimensional self-consistent fluid model combined with the full set of Maxwell equations is employed to investigate an Ar/CF4 capacitively coupled plasma, focusing on the phase-shift effect on the plasma characteristics at various frequencies and gas mixture ratios. When the discharge is sustained by a single frequency at 13.56 MHz in an Ar/CF4 mixture with a ratio of 0.9/0.1, no obvious difference is detected between the electron densities obtained in the so-called electrostatic model (with only the static electric fields taken into account) and the electromagnetic model (which includes the electromagnetic effects). However, as the frequency increases to 60 and 100 MHz, the difference becomes distinct, due to the significant influence of the electromagnetic effects. The phase-shift effect on the plasma radial uniformity has also been investigated in a dual frequency discharge, i.e. when the top driven source is switched on with a phase difference phiv ranging from 0 to π, in the frequency range 13.56100 MHz. At low concentration of CF4 (10%), Ar+ ions are the major positive ions in the entire range of frequencies. When the frequency is low, i.e. 13.56 MHz, the Ar+ density exhibits an off-axis peak at phiv = 0 due to the edge effect, and a better uniformity caused by the phase-shift modulation is obtained at phiv = π. At 60 MHz, the Ar+ density varies from edge-peaked at phiv = 0 to uniform (i.e. at phiv = 0.53π), and finally at phiv = π, a broad maximum is observed at the centre due to the standing-wave effect. As the frequency increases to 100 MHz, the best radial uniformity is reached at 0.25π, and the maximum moves again towards the radial wall in the reverse-phase case (phiv = π) due to the dominant skin effect. When the frequency is fixed at 100 MHz, the phase-shift control shows a different behaviour at a high concentration of CF4. For instance, the ${\rm CF}_3 | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000311148300011 | Publication Date | 2012-11-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2012 IF: 2.528 | |||
| Call Number | UA @ lucian @ c:irua:101754 | Serial | 1232 | ||
| Permanent link to this record | |||||
| Author | Gul, B.; Tinck, S.; De Schepper, P.; Aman-ur-Rehman; Bogaerts, A. | ||||
| Title | Numerical investigation of HBr/He transformer coupled plasmas used for silicon etching | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 48 | Issue |
48 | Pages | 025202 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A two-dimensional hybrid Monte Carlofluid model is applied to study HBr/He inductively coupled plasmas used for etching of Si. Complete sets of gas-phase and surface reactions are presented and the effects of the gas mixing ratio on the plasma characteristics and on the etch rates are discussed. A comparison with experimentally measured etch rates is made to validate the modelling results. The etch rate in the HBr plasma is found to be quite low under the investigated conditions compared to typical etch rates of Si with F- or Cl-containing gases. This allows for a higher control and fine-tuning of the etch rate when creating ultra-small features. Our calculations predict a higher electron temperature at higher He fraction, because the electrons do not lose their energy so efficiently in vibrational and rotational excitations. As a consequence, electron impact ionization and dissociation become more important, yielding higher densities of ions, electrons and H atoms. This results in more pronounced sputtering of the surface. Nevertheless, the overall etch rate decreases upon increasing He fraction, suggesting that chemical etching is still the determining factor for the overall etch rate. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000347980100011 | Publication Date | 2014-12-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 7 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2015 IF: 2.721 | |||
| Call Number | c:irua:121335 | Serial | 2394 | ||
| Permanent link to this record | |||||
| Author | Van der Paal, J.; Verlackt, C.C.; Yusupov, M.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 48 | Issue |
48 | Pages | 155202 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | While plasma treatment of skin diseases and wound healing has been proven highly effective, the underlying mechanisms, and more generally the effect of plasma radicals on skin tissue, are not yet completely understood. In this paper, we perform ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of plasma generated OH radicals with a model system composed of free fatty acids, ceramides, and cholesterol molecules. This model system is an approximation of the upper layer of the skin (stratum corneum). All interaction mechanisms observed in our simulations are initiated by H-abstraction from one of the ceramides. This reaction, in turn, often starts a cascade of other reactions, which eventually lead to the formation of aldehydes, the dissociation of ceramides or the elimination of formaldehyde, and thus eventually to the degradation of the skin barrier function. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000351856600007 | Publication Date | 2015-03-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 20 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2015 IF: 2.721 | |||
| Call Number | c:irua:124230 | Serial | 3242 | ||
| Permanent link to this record | |||||
| Author | de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. | ||||
| Title | Comparison of the electronic structure of amorphous versus crystalline indium gallium zinc oxide semiconductor : structure, tail states and strain effects | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 48 | Issue |
48 | Pages | 435104 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We study the evolution of the structural and electronic properties of crystalline indium gallium zinc oxide (IGZO) upon amorphization by first-principles calculation. The bottom of the conduction band (BCB) is found to be constituted of a pseudo-band of molecular orbitals that resonate at the same energy on different atomic sites. They display a bonding character between the s orbitals of the metal sites and an anti-bonding character arising from the interaction between the oxygen and metal s orbitals. The energy level of the BCB shifts upon breaking of the crystal symmetry during the amorphization process, which may be attributed to the reduction of the coordination of the cationic centers. The top of the valence band (TVB) is constructed from anti-bonding oxygen p orbitals. In the amorphous state, they have random orientation, in contrast to the crystalline state. This results in the appearance of localized tail states in the forbidden gap above the TVB. Zinc is found to play a predominant role in the generation of these tail states, while gallium hinders their formation. Last, we study the dependence of the fundamental gap and effective mass of IGZO on mechanical strain. The variation of the gap under strain arises from the enhancement of the anti-bonding interaction in the BCB due to the modification of the length of the oxygen-metal bonds and/or to a variation of the cation coordination. This effect is less pronounced for the amorphous material compared to the crystalline material, making amorphous IGZO a semiconductor of choice for flexible electronics. Finally, the effective mass is found to increase upon strain, in contrast to regular materials. This counterintuitive variation is due to the reduction of the electrostatic shielding of the cationic centers by oxygen, leading to an increase of the overlaps between the metal orbitals at the origin of the delocalization of the BCB. For the range of strain typically met in flexible electronics, the induced variation in the effective mass is found to be negligible (less than 1%). | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000365876300012 | Publication Date | 2015-09-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 23 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2015 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:130277 | Serial | 4153 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. | ||||
| Title | Multi-level molecular modelling for plasma medicine | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 49 | Issue |
49 | Pages | 054002 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000368944100003 | Publication Date | 2015-12-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 11 | Open Access | |
| Notes | This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 2.588 | ||
| Call Number | c:irua:131571 | Serial | 3985 | ||
| Permanent link to this record | |||||
| Author | Tinck, S.; Bogaerts, A. | ||||
| Title | Computational study of the CF4 /CHF3 / H2 /Cl2 /O2 /HBr gas phase plasma chemistry | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 49 | Issue |
49 | Pages | 195203 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A modelling study is performed of high-density low-pressure inductively coupled CF4/CHF3/H2/Cl2/O2/HBr plasmas under different gas mixing ratios. A reaction set describing the complete plasma chemistry is presented and discussed. The gas fraction of each component in this mixture is varied to investigate the sensitivity of the plasma properties, like electron density, plasma potential and species densities, towards the gas mixing ratios. This research is of great interest for microelectronics applications because these gases are often combined in two (or more)-component mixtures, and mixing gases or changing the fraction of a gas can sometimes yield unwanted reaction products or unexpected changes in the overall plasma properties due to the increased chemical complexity of the system. Increasing the CF4 fraction produces more F atoms for chemical etching as expected, but also more prominently lowers the density of Cl atoms, resulting in an actual drop in the etch rate under certain conditions. Furthermore, CF4 decreases the free electron density when mixed with Cl2. However, depending on the other gas components, CF4 gas can also sometimes enhance free electron density. This is the case when HBr is added to the mixture. The addition of H2 to the gas mixture will lower the sputtering process, not only due to the lower overall positive ion density at higher H2 fractions, but also because more H+, H2 + and H3 + are present and they have very low sputter yields. In contrast, a larger Cl2 fraction results in more chemical etching but also in less physical sputtering due to a smaller abundance of positive ions. Increasing the O2 fraction in the plasma will always lower the etch rate due to more oxidation of the wafer surface and due to a lower plasma density. However, it is also observed that the density of F atoms can actually increase with rising O2 gas fraction. This is relevant to note because the exact balance between fluorination and oxidation is important for fine-tuning the overall etch rate and for control of the sidewall profile. Finally, HBr is often used as a chemical etcher, but when mixed with F- or Cl-containing gases, HBr creates the same diluting effects as Ar or He, because a higher fraction results in less chemical etching but more (physical) sputtering. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000375255500017 | Publication Date | 2016-04-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 5 | Open Access | |
| Notes | We acknowledge the Fund for Scientific Research Flanders (FWO) for financial support of this work. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 2.588 | ||
| Call Number | c:irua:132890 | Serial | 4062 | ||
| Permanent link to this record | |||||
| Author | Tinck, S.; Bogaerts, A. | ||||
| Title | Role of vibrationally excited HBr in a HBr/He inductively coupled plasma used for etching of silicon | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 49 | Issue |
49 | Pages | 245204 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this work, the role of vibrationally excited HBr (HBr(vib)) is computationally investigated for a HBr/He inductively coupled plasma applied for Si etching. It is found that at least 50% of all dissociations of HBr occur through HBr(vib). This additional dissociation pathway through HBr(vib) makes the plasma significantly more atomic. It also results in a slightly higher electron temperature (i.e. about 0.2 eV higher compared to simulation results where HBr(vib) is not included), as well as a higher gas temperature (i.e. about 50 K higher than without including HBr(vib)), due to the enhanced Franck–Condon heating through HBr(vib) dissociation, at the conditions investigated. Most importantly, the calculated etch rate with HBr(vib) included in the model is a factor 3 higher than in the case without HBr(vib), due to the higher fluxes of etching species (i.e. H and Br), while the chemical composition of the wafer surface shows no significant difference. Our calculations clearly show the importance of including HBr(vib) for accurate modeling of HBr-containing plasmas. |
||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000377427100020 | Publication Date | 2016-05-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | Open Access | ||
| Notes | The Fund for Scientific Research Flanders (FWO) is acknowledged for financial support of this work (Grant no. 0880.212.840). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Prof. Mark Kushner is also gratefully acknowledged for the useful discussions and for providing the HPEM code. | Approved | Most recent IF: 2.588 | ||
| Call Number | c:irua:133457 | Serial | 4072 | ||
| Permanent link to this record | |||||
| Author | Tinck, S.; Tillocher, T.; Dussart, R.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Elucidating the effects of gas flow rate on an SF6inductively coupled plasma and on the silicon etch rate, by a combined experimental and theoretical investigation | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 49 | Issue |
49 | Pages | 385201 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Experiments show that the etch rate of Si with SF6 inductively coupled plasma (ICP) is significantly influenced by the absolute gas flow rate in the range of 50–600 sccm, with a maximum at around 200 sccm. Therefore, we numerically investigate the effects of the gas flow rate on the bulk plasma properties and on the etch rate, to obtain more insight in the underlying reasons of this effect. A hybrid Monte Carlo—fluid model is applied to simulate an SF6 ICP. It is found that the etch rate is influenced by two simultaneous effects: (i) the residence time of the gas and (ii) the temperature profile of the plasma in the ICP volume, resulting indeed in a maximum etch rate at 200 sccm. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000384095900011 | Publication Date | 2016-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 1 | Open Access | |
| Notes | We are very grateful to Mark Kushner for providing the computational model. The Fund for Scientific Research Flanders (FWO; grant no. 0880.212.840) is acknowledged for financial support of this work. The work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 2.588 | ||
| Call Number | c:irua:134867 | Serial | 4108 | ||
| Permanent link to this record | |||||
| 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 | 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 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
| Volume | 496 | Issue |
496 | Pages | 143618 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000488957400004 | Publication Date | 2019-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 3.387 | |||
| Call Number | UA @ admin @ c:irua:163695 | Serial | 6294 | ||
| Permanent link to this record | |||||
| Author | Janssens, K.; Bogaerts, A.; van Grieken, R. | ||||
| Title | Colloquium Spectroscopicum Internationale 34, Antwerp, Belgium, 4-9 September 2005: preface | Type | Editorial | ||
| Year | 2006 | Publication | Talanta : the international journal of pure and applied analytical chemistry | Abbreviated Journal | Talanta |
| Volume | 70 | Issue |
5 | Pages | 907-908 |
| Keywords | Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Pergamon | Place of Publication | Oxford | Editor | |
| Language | Wos | 000242871900001 | Publication Date | 2006-11-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0039-9140; | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4.162 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.162; 2006 IF: 2.810 | |||
| Call Number | UA @ lucian @ c:irua:61094 | Serial | 392 | ||
| Permanent link to this record | |||||
| Author | Hoon Park, J.; Kumar, N.; Hoon Park, D.; Yusupov, M.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.; Ho Kang, M.; Sup Uhm, H.; Ha Choi, E.; Attri, P.; | ||||
| Title | A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma | Type | A1 Journal article | ||
| Year | 2015 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
| Volume | 5 | Issue |
5 | Pages | 13849 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Bacteria can be inactivated through various physical and chemical means, and these have always been the focus of extensive research. To further improve the methodology for these ends, two types of plasma systems were investigated: nano-second pulsed plasma (NPP) as liquid discharge plasma and an Argon gas-feeding dielectric barrier discharge (Ar-DBD) as a form of surface plasma. To understand the sterilizing action of these two different plasma sources, we performed experiments with Staphylococcus aureus (S. aureus) bacteria (wild type) and multidrug resistant bacteria (Penicillum-resistant, Methicillin-resistant and Gentamicin-resistant). We observed that both plasma sources can inactivate both the wild type and multidrug-resistant bacteria to a good extent. Moreover, we observed a change in the surface morphology, gene expression and β-lactamase activity. Furthermore, we used X-ray photoelectron spectroscopy to investigate the variation in functional groups (C-H/C-C, C-OH and C=O) of the peptidoglycan (PG) resulting from exposure to plasma species. To obtain atomic scale insight in the plasma-cell interactions and support our experimental observations, we have performed molecular dynamics simulations to study the effects of plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, on the dissociation/formation of above mentioned functional groups in PG. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Nature Publishing Group | Place of Publication | London | Editor | |
| Language | Wos | 000360909000001 | Publication Date | 2015-09-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2045-2322; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.259 | Times cited | 32 | Open Access | |
| Notes | Approved | Most recent IF: 4.259; 2015 IF: 5.578 | |||
| Call Number | c:irua:127410 | Serial | 419 | ||
| Permanent link to this record | |||||
| Author | Adriaensen, L.; Vangaever, F.; Lenaerts, J.; Gijbels, R. | ||||
| Title | Comparative study of organic dyes with time-of-flight static secondary ion mass spectrometry and related techniques | Type | A1 Journal article | ||
| Year | 2005 | Publication | Journal of mass spectrometry | Abbreviated Journal | J Mass Spectrom |
| Volume | 40 | Issue |
5 | Pages | 615-627 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Chichester | Editor | ||
| Language | Wos | 000229355400006 | Publication Date | 2005-02-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1076-5174;1096-9888; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.422 | Times cited | 4 | Open Access | |
| Notes | Approved | Most recent IF: 2.422; 2005 IF: 3.574 | |||
| Call Number | UA @ lucian @ c:irua:60084 | Serial | 422 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Gijbels, R. | ||||
| Title | Comparison of argon and neon as discharge gases in a direct current glow discharge: a mathematical simulation | Type | A1 Journal article | ||
| Year | 1997 | Publication | Spectrochimica acta: part B : atomic spectroscopy | Abbreviated Journal | Spectrochim Acta B |
| Volume | 52 | Issue |
5 | Pages | 553-566 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | A1997XG74100002 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0584-8547; 0038-6987 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.241 | Times cited | 13 | Open Access | |
| Notes | Approved | Most recent IF: 3.241; 1997 IF: 2.448 | |||
| Call Number | UA @ lucian @ c:irua:19601 | Serial | 426 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Bultinck, E.; Eckert, M.; Georgieva, V.; Mao, M.; Neyts, E.; Schwaederlé, L. | ||||
| Title | Computer modeling of plasmas and plasma-surface interactions | Type | A1 Journal article | ||
| Year | 2009 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 6 | Issue |
5 | Pages | 295-307 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000266471800003 | Publication Date | 2009-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850;1612-8869; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | 18 | Open Access | |
| Notes | Approved | Most recent IF: 2.846; 2009 IF: 4.037 | |||
| Call Number | UA @ lucian @ c:irua:76833 | Serial | 461 | ||
| Permanent link to this record | |||||
| Author | van Grieken, R.; Bogaerts, A.; Janssens, K. | ||||
| Title | Editorial | Type | Editorial | ||
| Year | 2006 | Publication | Spectrochimica acta: part A: molecular spectroscopy | Abbreviated Journal | Spectrochim Acta A |
| Volume | 64 | Issue |
5 | Pages | 1089 |
| Keywords | Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000240093100001 | Publication Date | 2006-07-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1386-1425; | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.536 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.536; 2006 IF: 1.270 | |||
| Call Number | UA @ lucian @ c:irua:58915 | Serial | 788 | ||
| Permanent link to this record | |||||
| Author | de Witte, H.; de Gendt, S.; Douglas, M.; Conard, T.; Kenis, K.; Mertens, P.W.; Vandervorst, W.; Gijbels, R. | ||||
| Title | Evaluation of time-of-flight secondary ion mass spectrometry for metal contamination monitoring on wafer surfaces | Type | A1 Journal article | ||
| Year | 2000 | Publication | Journal of the electrochemical society | Abbreviated Journal | J Electrochem Soc |
| Volume | 147 | Issue |
5 | Pages | 13-17 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000087075200052 | Publication Date | 2002-07-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0013-4651; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.259 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 3.259; 2000 IF: 2.293 | |||
| Call Number | UA @ lucian @ c:irua:34073 | Serial | 1089 | ||
| Permanent link to this record | |||||