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Author Tinck, S.; Bogaerts, A.
Title Modeling SiH4/O2/Ar inductively coupled plasmas used for filling of microtrenches in shallow trench isolation (STI) Type A1 Journal article
Year 2012 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 9 Issue 5 Pages 522-539
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Modeling results are presented to gain a better insight in the properties of a SiH4/O2/Ar inductively coupled plasma (ICP) and how it interacts with a silicon substrate (wafer), as applied in the microelectronics industry for the fabrication of electronic devices. The SiH4/O2/Ar ICP is used for the filling of microtrenches with isolating material (SiO2), as applied in shallow trench isolation (STI). In this article, a detailed reaction set that describes the plasma chemistry of SiH4/O2/Ar discharges as well as surface processes, such as sputtering, oxidation, and deposition, is presented. Results are presented on the plasma properties during the plasma enhanced chemical vapor deposition process (PECVD) for different gas ratios, as well as on the shape of the filled trenches and the surface compositions of the deposited layers. For the operating conditions under study it is found that the most important species accounting for deposition are SiH2, SiH3O, SiH3 and SiH2O, while SiH+2, SiH+3, O+2 and Ar+ are the dominant species for sputtering of the surface. By diluting the precursor gas (SiH4) in the mixture, the deposition rate versus sputtering rate can be controlled for a desired trench filling process. From the calculation results it is clear that a high deposition rate will result in undesired void formation during the trench filling, while a small deposition rate will result in undesired trench bottom and mask damage by sputtering. By varying the SiH4/O2 ratio, the chemical composition of the deposited layer will be influenced. However, even at the highest SiH4/O2 ratio investigated (i.e., 3.2:1; low oxygen content), the bulk deposited layer consists mainly of SiO2, suggesting that low-volatile silane species deposit first and subsequently become oxidized instead of being oxidized first in the plasma before deposition. Finally, it was found that the top surface of the deposited layer contained less oxygen due to preferential sputtering of O atoms, making the top layer more Si-rich. However, this effect is negligible at a SiH4/O2 ratio of 2:1 or lower.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000303858100010 Publication Date 2012-03-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 5 Open Access
Notes Approved Most recent IF: 2.846; 2012 IF: 3.730
Call Number UA @ lucian @ c:irua:99127 Serial 2142
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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 (up) 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.
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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
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Author Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A.
Title Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale 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 121 Pages 5787-5799
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000396969900037 Publication Date 2017-03-16
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 OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G012413N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @ c:irua:142202 Serial 4537
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Author Jian-Ping, N.; Xiao-Dan, L.; Cheng-Li, Z.; You-Min, Q.; Ping-Ni, H.; Bogaerts, A.; Fu-Jun, G.
Title Molecular dynamics simulation of temperature effects on CF(3)(+) etching of Si surface Type A1 Journal article
Year 2010 Publication Wuli xuebao Abbreviated Journal Acta Phys Sin-Ch Ed
Volume 59 Issue 10 Pages 7225-7231
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics method was employed to investigate the effects of the reaction layer formed near the surface region on CF(3)(+) etching of Si at different temperatures. The simulation results show that the coverages of F and C are sensitive to the surface temperature. With increasing temperature, the physical etching is enhanced, while the chemical etching is weakened. It is found that with increasing surface temperature, the etching rate of Si increases. As to the etching products, the yields of SiF and SiF(2) increase with temperature, whereas the yield of SiF(3) is not sensitive to the surface temperature. And the increase of the etching yield is mainly due to the increased desorption of SiF and SiF(2). The comparison shows that the reactive layer plays an important part in the subsequeat impacting, which enhances the etching rate of Si and weakens the chemical etching intensity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1000-3290 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.624 Times cited Open Access
Notes Approved Most recent IF: 0.624; 2010 IF: 1.259
Call Number UA @ lucian @ c:irua:95564 Serial 2171
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Author Gerrits, N.; Jackson, B.; Bogaerts, A.
Title Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces Type A1 Journal Article
Year 2024 Publication The Journal of Physical Chemistry Letters Abbreviated Journal J. Phys. Chem. Lett.
Volume 15 Issue 9 Pages 2566-2572
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract (up) Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001177959900001 Publication Date 2024-03-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor 5.7 Times cited Open Access
Notes Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. Approved Most recent IF: 5.7; 2024 IF: 9.353
Call Number PLASMANT @ plasmant @c:irua:204818 Serial 9114
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Author Gou, F.; Neyts, E.; Eckert, M.; Tinck, S.; Bogaerts, A.
Title Molecular dynamics simulations of Cl+ etching on a Si(100) surface Type A1 Journal article
Year 2010 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 107 Issue 11 Pages 113305,1-113305,6
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations using improved TersoffBrenner potential parameters were performed to investigate Cl+ etching of a {2×1} reconstructed Si(100) surface. Steady-state Si etching accompanying the Cl coverage of the surface is observed. Furthermore, a steady-state chlorinated reaction layer is formed. The thickness of this reaction layer is found to increase with increasing energy. The stoichiometry of SiClx species in the reaction layer is found to be SiCl:SiCl2:SiCl3 = 1.0:0.14:0.008 at 50 eV. These results are in excellent agreement with available experimental data. While elemental Si products are created by physical sputtering, most SiClx (0<x<4) etch products are produced by chemical-enhanced physical sputtering.
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Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000278907100018 Publication Date 2010-06-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 15 Open Access
Notes Approved Most recent IF: 2.068; 2010 IF: 2.079
Call Number UA @ lucian @ c:irua:82663 Serial 2175
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals Type A1 Journal article
Year 2007 Publication Journal of physics : conference series Abbreviated Journal
Volume 86 Issue Pages 12020-12020,15
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000256282900020 Publication Date 2007-11-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 22 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:65692 Serial 2817
Permanent link to this record
 
 
Author Neyts, E.C.; Bogaerts, A.
Title Numerical study of the size-dependent melting mechanisms of nickel nanoclusters Type A1 Journal article
Year 2009 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 113 Issue 7 Pages 2771-2776
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos Publication Date 0000-00-00
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
Notes Approved Most recent IF: 4.536; 2009 IF: 4.224
Call Number UA @ lucian @ c:irua:76495 Serial 2410
Permanent link to this record
 
 
Author Kolev, I.; Bogaerts, A.
Title Numerical study of the sputtering in a dc magnetron Type A1 Journal article
Year 2009 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Phys Chem C
Volume 27 Issue 1 Pages 20-28
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000263299600018 Publication Date 2009-02-03
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 66 Open Access
Notes Approved Most recent IF: 4.536; 2009 IF: 4.224
Call Number UA @ lucian @ c:irua:71634 Serial 2411
Permanent link to this record
 
 
Author Yusupov, M.; Privat-Maldonado, A.; Cordeiro, R.M.; Verswyvel, H.; Shaw, P.; Razzokov, J.; Smits, E.; Bogaerts, A.
Title Oxidative damage to hyaluronan–CD44 interactions as an underlying mechanism of action of oxidative stress-inducing cancer therapy Type A1 Journal article
Year 2021 Publication Redox Biology Abbreviated Journal Redox Biol
Volume 43 Issue Pages 101968
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
Abstract (up) Multiple cancer therapies nowadays rely on oxidative stress to damage cancer cells. Here we investigated the biological and molecular effect of oxidative stress on the interaction between CD44 and hyaluronan (HA), as interrupting their binding can hinder cancer progression. Our experiments demonstrated that the oxidation of HA decreased its recognition by CD44, which was further enhanced when both CD44 and HA were oxidized. The reduction of CD44–HA binding negatively affected the proliferative state of cancer cells. Our multi-level atomistic simulations revealed that the binding free energy of HA to CD44 decreased upon oxidation. The effect of HA and CD44 oxidation on CD44–HA binding was similar, but when both HA and CD44 were oxidized, the effect was much larger, in agreement with our experiments. Hence, our experiments and computations support our hypothesis on the role of oxidation in the disturbance of CD44–HA interaction, which can lead to the inhibition of proliferative signaling pathways inside the tumor cell to induce cell death.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000657371800005 Publication Date 2021-04-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2213-2317 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited Open Access OpenAccess
Notes Fwo; The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, where all computational work was performed. Approved Most recent IF: 6.337
Call Number PLASMANT @ plasmant @c:irua:177780 Serial 6750
Permanent link to this record
 
 
Author Logie, E.; Chirumamilla, C.S.; Perez-Novo, C.; Shaw, P.; Declerck, K.; Palagani, A.; Rangarajan, S.; Cuypers, B.; De Neuter, N.; Mobashar Hussain Urf Turabe, F.; Kumar Verma, N.; Bogaerts, A.; Laukens, K.; Offner, F.; Van Vlierberghe, P.; Van Ostade, X.; Berghe, W.V.
Title Covalent Cysteine Targeting of Bruton’s Tyrosine Kinase (BTK) Family by Withaferin-A Reduces Survival of Glucocorticoid-Resistant Multiple Myeloma MM1 Cells Type A1 Journal article
Year 2021 Publication Cancers Abbreviated Journal Cancers
Volume 13 Issue 7 Pages 1618
Keywords A1 Journal article; ADReM Data Lab (ADReM); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Multiple myeloma (MM) is a hematological malignancy characterized by plasma cells’ uncontrolled growth. The major barrier in treating MM is the occurrence of primary and acquired therapy resistance to anticancer drugs. Often, this therapy resistance is associated with constitutive hyperactivation of tyrosine kinase signaling. Novel covalent kinase inhibitors, such as the clinically approved BTK inhibitor ibrutinib (IBR) and the preclinical phytochemical withaferin A (WA), have, therefore, gained pharmaceutical interest. Remarkably, WA is more effective than IBR in killing BTK-overexpressing glucocorticoid (GC)-resistant MM1R cells. To further characterize the kinase inhibitor profiles of WA and IBR in GC-resistant MM cells, we applied phosphopeptidome- and transcriptome-specific tyrosine kinome profiling. In contrast to IBR, WA was found to reverse BTK overexpression in GC-resistant MM1R cells. Furthermore, WA-induced cell death involves covalent cysteine targeting of Hinge-6 domain type tyrosine kinases of the kinase cysteinome classification, including inhibition of the hyperactivated BTK. Covalent interaction between WA and BTK could further be confirmed by biotin-based affinity purification and confocal microscopy. Similarly, molecular modeling suggests WA preferably targets conserved cysteines in the Hinge-6 region of the kinase cysteinome classification, favoring inhibition of multiple B-cell receptors (BCR) family kinases. Altogether, we show that WA’s promiscuous inhibition of multiple BTK family tyrosine kinases represents a highly effective strategy to overcome GC-therapy resistance in MM.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000638328000001 Publication Date 2021-03-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes The authors thank Eva Lion, Head of Tumor Immunology Group of the Laboratory of Experimental Hematology (University of Antwerp), for kindly providing GC‐resistant U266 cells. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:177781 Serial 6751
Permanent link to this record
 
 
Author Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A.
Title Sustainable NOxproduction from air in pulsed plasma: elucidating the chemistry behind the low energy consumption Type A1 Journal article
Year 2022 Publication Green Chemistry Abbreviated Journal Green Chem
Volume 24 Issue 2 Pages 916-929
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) N-Based fertilisers are paramount to support our still-growing world population. Current industrial N<sub>2</sub>fixation is heavily fossil fuel-dependent, therefore, a lot of work is put into the development of fossil-free pathways. Plasma technology offers a fossil-free and flexible method for N<sub>2</sub>fixation that is compatible with renewable energy sources. We present here a pulsed plasma jet for direct NO<sub><italic>x</italic></sub>production from air. The pulsed power allows for a record-low energy consumption (EC) of 0.42 MJ (mol N)<sup>−1</sup>. This is the lowest reported EC in plasma-based N<sub>2</sub>fixation at atmospheric pressure thus far. We compare our experimental data with plasma chemistry modelling, and obtain very good agreement. Hence, we can use our model to explain the underlying mechanisms responsible for this low EC. The pulsed power and the corresponding pulsed gas temperature are the reason for the very low EC: they provide a strong vibrational–translational non-equilibrium and promote the non-thermal Zeldovich mechanism. This insight is important for the development of the next generation of plasma sources for energy-efficient NO<sub><italic>x</italic></sub>production.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000739578400001 Publication Date 2021-12-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9262 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.8 Times cited Open Access Not_Open_Access
Notes H2020 European Research Council, grant agreement no. 810182 – SCOPE ERC Synergy project ; Herculesstichting; Fonds Wetenschappelijk Onderzoek, EOS ID 30505023 FWO grant ID GoF9618n ; Universiteit Antwerpen; This research was supported by the Excellence of Science FWO-FNRS project (NITROPLASM, FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI) and the UAntwerpen. We thank E. H. Choi and coworkers from the Plasma Bioscience Research Center (Korea) for providing the Soft Jet plasma source, as well as K. van’t Veer and C. Verheyen for the fruitful discussion on the electron loss fraction calculations. The graphical abstract was designed using resources from Flaticon.com. Approved Most recent IF: 9.8
Call Number PLASMANT @ plasmant @c:irua:185450 Serial 6906
Permanent link to this record
 
 
Author Bogaerts, A.
Title Special Issue on “Dielectric Barrier Discharges and their Applications” in Commemoration of the 20th Anniversary of Dr. Ulrich Kogelschatz’s Work Type A1 Journal Article
Year 2023 Publication Plasma Chemistry and Plasma Processing Abbreviated Journal Plasma Chem Plasma Process
Volume 43 Issue 6 Pages 1281-1285
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract (up) n/a
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001110371000001 Publication Date 2023-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.6 Times cited Open Access Not_Open_Access
Notes n/a Approved Most recent IF: 3.6; 2023 IF: 2.355
Call Number PLASMANT @ plasmant @c:irua:201387 Serial 8969
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Author Gorbanev, Y.; Engelmann, Y.; van’t Veer, K.; Vlasov, E.; Ndayirinde, C.; Yi, Y.; Bals, S.; Bogaerts, A.
Title Al2O3-Supported Transition Metals for Plasma-Catalytic NH3 Synthesis in a DBD Plasma: Metal Activity and Insights into Mechanisms Type A1 Journal article
Year 2021 Publication Catalysts Abbreviated Journal Catalysts
Volume 11 Issue 10 Pages 1230
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
Abstract (up) N2 fixation into NH3 is one of the main processes in the chemical industry. Plasma catalysis is among the environmentally friendly alternatives to the industrial energy-intensive Haber-Bosch process. However, many questions remain open, such as the applicability of the conventional catalytic knowledge to plasma. In this work, we studied the performance of Al2O3-supported Fe, Ru, Co and Cu catalysts in plasma-catalytic NH3 synthesis in a DBD reactor. We investigated the effects of different active metals, and different ratios of the feed gas components, on the concentration and production rate of NH3, and the energy consumption of the plasma system. The results show that the trend of the metal activity (common for thermal catalysis) does not appear in the case of plasma catalysis: here, all metals exhibited similar performance. These findings are in good agreement with our recently published microkinetic model. This highlights the virtual independence of NH3 production on the metal catalyst material, thus validating the model and indicating the potential contribution of radical adsorption and Eley-Rideal reactions to the plasma-catalytic mechanism of NH3 synthesis.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000715656300001 Publication Date 2021-10-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2073-4344 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.082 Times cited 19 Open Access OpenAccess
Notes Catalisti, Moonshot P2C ; Research Foundation – Flanders, GoF9618n ; European Research Council, 810182 SCOPE 815128 REALNANO ; sygmaSB Approved Most recent IF: 3.082
Call Number EMAT @ emat @c:irua:183279 Serial 6815
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Author Attri, P.; Park, J.-H.; De Backer, J.; Kim, M.; Yun, J.-H.; Heo, Y.; Dewilde, S.; Shiratani, M.; Choi, E.H.; Lee, W.; Bogaerts, A.
Title Structural modification of NADPH oxidase activator (Noxa 1) by oxidative stress: An experimental and computational study Type A1 Journal article
Year 2020 Publication International Journal Of Biological Macromolecules Abbreviated Journal Int J Biol Macromol
Volume 163 Issue Pages 2405-2414
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) NADPH oxidases 1 (NOX1) derived reactive oxygen species (ROS) play an important role in the progression of cancer through signaling pathways. Therefore, in this paper, we demonstrate the effect of cold atmospheric plasma (CAP) on the structural changes of Noxa1 SH3 protein, one of the regulatory subunits of NOX1. For this purpose, firstly we purified the Noxa1 SH3 protein and analyzed the structure using X-ray crystallography, and subsequently, we treated the protein with two types of CAP reactors such as pulsed dielectric barrier discharge (DBD) and Soft Jet for different time intervals. The structural deformation of Noxa1 SH3 protein was analyzed by various experimental methods (circular dichroism, fluorescence, and NMR spectroscopy) and by MD simulations. Additionally, we demonstrate the effect of CAP (DBD and Soft Jet) on the viability and expression of NOX1 in A375 cancer cells. Our results are useful to understand the structural modification/oxidation occur in protein due to reactive oxygen and nitrogen (RONS) species generated by CAP.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000579839600233 Publication Date 2020-09-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0141-8130 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.2 Times cited Open Access
Notes European Marie Skłodowska-Curie Individual Fellowship, 743546 ; JSPS, 20K14454 ; National Research Foundation of Korea, 2019M3A9F6021810 NRF-2017M3A9F6029753 NRF-2019M3E5D6063903 NRF-2016R1A6A3A04010213 ; Brain Korea 21; MSIT, NRF-2016K1A4A3914113 ; Hercules Foundation; Flemish Government; UA; We gratefully acknowledge the European Marie SkłodowskaCurie Individual Fellowship “Anticancer-PAM” within Horizon 2020 (grant number 743546). This work was also supported by JSPS-KAKENHI grant number 20K14454. Additionally, work was supported by several grants (2019M3A9F6021810, NRF2017M3A9F6029753, NRF-2019M3E5D6063903 to W. Lee), Basic Science Research Program (NRF-2016R1A6A3A04010213 to J.H. Yun) through the National Research Foundation of Korea and in part by the Brain Korea 21 (BK21) PLUS program (J.H.P.). EHC is thankful to National Research Foundation (NRF) of Korea, funded by the Korea government (MSIT) under the grant number (NRF2016K1A4A3914113). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Approved Most recent IF: 8.2; 2020 IF: 3.671
Call Number PLASMANT @ plasmant @c:irua:172451 Serial 6419
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Author Mortet, V.; Zhang, L.; Echert, M.; Soltani, A.; d' Haen, J.; Douheret, O.; Moreau, M.; Osswald, S.; Neyts, E.; Troadec, D.; Wagner, P.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.
Title Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition Type A3 Journal article
Year 2009 Publication Materials Research Society symposium proceedings Abbreviated Journal
Volume Issue 1203 Pages
Keywords A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data.
Address
Corporate Author Thesis
Publisher Place of Publication Wuhan Editor
Language Wos Publication Date 2010-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1946-4274; ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:81646 Serial 327
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Author Zhang, L.; Heijkers, S.; Wang, W.; Martini, L.M.; Tosi, P.; Yang, D.; Fang, Z.; Bogaerts, A.
Title Dry reforming of methane in a nanosecond repetitively pulsed discharge: chemical kinetics modeling Type A1 Journal article
Year 2022 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T
Volume 31 Issue 5 Pages 055014
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Nanosecond pulsed discharge plasma shows a high degree of non-equilibrium, and exhibits relatively high conversions in the dry reforming of methane. To further improve the application, a good insight of the underlying mechanisms is desired. We developed a chemical kinetics model to explore the underlying plasma chemistry in nanosecond pulsed discharge. We compared the calculated conversions and product selectivities with experimental results, and found reasonable agreement in a wide range of specific energy input. Hence, the chemical kinetics model is able to provide insight in the underlying plasma chemistry. The modeling results predict that the most important dissociation reaction of CO<sub>2</sub>and CH<sub>4</sub>is electron impact dissociation. C<sub>2</sub>H<sub>2</sub>is the most abundant hydrocarbon product, and it is mainly formed upon reaction of two CH<sub>2</sub>radicals. Furthermore, the vibrational excitation levels of CO<sub>2</sub>contribute for 85% to the total dissociation of CO<sub>2</sub>.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000797660000001 Publication Date 2022-05-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.8 Times cited Open Access OpenAccess
Notes China Scholarship Council; National Natural Science Foundation of China, 11965018 ; This work is supported by the National Natural Science Foundation of China (Grant Nos. 52077026, 11965018), L Zhang was also supported by the China Scholarship Council (CSC). Data availability statement The data that support the findings of this study are available upon reasonable request from the authors. Approved Most recent IF: 3.8
Call Number PLASMANT @ plasmant @c:irua:188537 Serial 7069
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Author Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A.
Title Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry B Abbreviated Journal J Phys Chem B
Volume 124 Issue 6 Pages 1082-1089
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000512222500015 Publication Date 2020-02-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1520-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited Open Access
Notes We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. Approved Most recent IF: 3.3; 2020 IF: 3.177
Call Number PLASMANT @ plasmant @c:irua:166488 Serial 6340
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Author Song, C.-H.; Attri, P.; Ku, S.-K.; Han, I.; Bogaerts, A.; Choi, E.H.
Title Cocktail of reactive species generated by cold atmospheric plasma: oral administration induces non-small cell lung cancer cell death Type A1 Journal article
Year 2021 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys
Volume 54 Issue 18 Pages 185202
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, with 85% of all lung cancer reported as NSCLC. Moreover, there are no effective treatments in advanced NSCLC. This study shows for the first time that oral administration of plasma-treated water (PTW) can cure advanced NSCLC. The cold plasma in water generates a cocktail of reactive species, and oral administration of this cocktail to mice showed no toxicities even at the highest dose of PTW, after a single dose and repeated doses for 28 d in mice. In vivo studies reveal that PTW showed favorable anticancer effects on chemo-resistant lung cancer, similarly to gefitinib treatment as a reference drug in a chemo-resistant NSCLC model. The anticancer activities of PTW seem to be involved in inhibiting proliferation and angiogenesis and enhancing apoptosis in the cancer cells. Interestingly, the PTW contributes to enhanced immune response and improved cachexia in the model.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000621503200001 Publication Date 2021-05-06
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 OpenAccess
Notes National Research Foundation (NRF) of Korea, NRF-2016K1A4A3914113 ; We gratefully acknowledge financial support from the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Foundation (NRF) of Korea and in part by Kwangwoon University. Approved Most recent IF: 2.588
Call Number PLASMANT @ plasmant @c:irua:176649 Serial 6747
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Author Lin, A.; Razzokov, J.; Verswyvel, H.; Privat-Maldonado, A.; De Backer, J.; Yusupov, M.; Cardenas De La Hoz, E.; Ponsaerts, P.; Smits, E.; Bogaerts, A.
Title Oxidation of Innate Immune Checkpoint CD47 on Cancer Cells with Non-Thermal Plasma Type A1 Journal article
Year 2021 Publication Cancers Abbreviated Journal Cancers
Volume 13 Issue 3 Pages 579
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory for Experimental Hematology (LEH); Center for Oncological Research (CORE)
Abstract (up) Non-thermal plasma (NTP) therapy has been emerging as a promising cancer treatment strategy, and recently, its ability to locally induce immunogenic cancer cell death is being unraveled. We hypothesized that the chemical species produced by NTP reduce immunosuppressive surface proteins and checkpoints that are overexpressed on cancerous cells. Here, 3D in vitro tumor models, an in vivo mouse model, and molecular dynamics simulations are used to investigate the effect of NTP on CD47, a key innate immune checkpoint. CD47 is immediately modulated after NTP treatment and simulations reveal the potential oxidized salt-bridges responsible for conformational changes. Umbrella sampling simulations of CD47 with its receptor, signal-regulatory protein alpha (SIRPα), demonstrate that the induced-conformational changes reduce its binding affinity. Taken together, this work provides new insight into fundamental, chemical NTP-cancer cell interaction mechanisms and a previously overlooked advantage of present NTP cancer therapy: reducing immunosuppressive signals on the surface of cancer cells.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000614960600001 Publication Date 2021-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes We thank Erik Fransen (University of Antwerp; Antwerp, Belgium) for his help and guidance on the statistical analysis. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:176455 Serial 6709
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Author Lin, A.; Biscop, E.; Breen, C.; Butler, S.J.; Smits, E.; Bogaerts, A.; Jakovljevic, V.
Title Critical Evaluation of the Interaction of Reactive Oxygen and Nitrogen Species with Blood to Inform the Clinical Translation of Nonthermal Plasma Therapy Type A1 Journal article
Year 2020 Publication Oxidative Medicine And Cellular Longevity Abbreviated Journal Oxid Med Cell Longev
Volume 2020 Issue Pages 1-10
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
Abstract (up) Non-thermal plasma (NTP), an ionized gas generated at ambient pressure and temperature, has been an emerging technology for medical applications. Through controlled delivery of reactive oxygen and nitrogen species (ROS/RNS), NTP can elicit hormetic cellular responses, thus stimulating broad therapeutic effects. To enable clinical translation of the promising preclinical research into NTP therapy, a deeper understanding of NTP interactions with clinical substrates is profoundly needed. Since NTP-generated ROS/RNS will inevitably interact with blood in several clinical contexts, understanding their stability in this system is crucial. In this study, two medically relevant NTP delivery modalities were used to assess the stability of NTP-generated ROS/RNS in three aqueous solutions with increasing organic complexities: phosphate-buffered saline (PBS), blood plasma (BP), and processed whole blood. NTP-generated RNS collectively (NO2−, ONOO−), H2O2, and ONOO− exclusively were analyzed over time. We demonstrated that NTP-generated RNS and H2O2 were stable in PBS but scavenged by different components of the blood. While RNS remained stable in BP after initial scavenging effects, it was completely reduced in processed whole blood. On the other hand, H2O2 was completely scavenged in both liquids over time. Our previously developed luminescent probe europium(III) was used for precision measurement of ONOO− concentration. NTP-generated ONOO− was detected in all three liquids for up to at least 30 seconds, thus highlighting its therapeutic potential. Based on our results, we discussed the necessary considerations to choose the most optimal NTP modality for delivery of ROS/RNS to and via blood in the clinical context.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000600343500001 Publication Date 2020-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1942-0900 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.593 Times cited Open Access
Notes This work was supported in part by the Research Foundation Flanders grant 12S9218N (A.L.) ,12S9221N (A.L) and G044420N (A.B. and A.L). This work was also supported by the Methusalem grant (A.B.). Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:174000 Serial 6658
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Author Vermeiren, V.; Bogaerts, A.
Title Improving the Energy Efficiency of CO2Conversion in Nonequilibrium Plasmas through Pulsing Type A1 Journal article
Year 2019 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 123 Issue 29 Pages 17650-17665
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Nonequilibrium plasmas offer a pathway for energy-efficient CO2 conversion through vibrationally induced dissociation. However, the efficiency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the effect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Specifically, we show that higher energy efficiencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy efficiencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy efficiencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can significantly improve the energy efficiency at low reduced electric fields (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000477785000003 Publication Date 2019-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 1 Open Access
Notes Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions. Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:161621 Serial 5289
Permanent link to this record
 
 
Author Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C.
Title Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation Type A1 Journal article
Year 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 117 Issue 11 Pages 5993-5998
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000316773000056 Publication Date 2013-02-23
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 59 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:107154 Serial 2636
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Author Shah, J.; Wang, W.; Bogaerts, A.; Carreon, M.L.
Title Ammonia Synthesis by Radio Frequency Plasma Catalysis: Revealing the Underlying Mechanisms Type A1 Journal article
Year 2018 Publication ACS applied energy materials Abbreviated Journal ACS Appl. Energy Mater.
Volume 1 Issue 9 Pages 4824-4839
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Nonthermal plasma is a promising alternative for ammonia synthesis at gentle conditions. Metal meshes of Fe, Cu, Pd, Ag, and Au were employed as catalysts in radio frequency plasma for ammonia synthesis. The energy yield for all these transition metal catalysts ranged between 0.12 and 0.19 g-NH3/kWh at 300 W and, thus, needs further improvement. In addition, a semimetal, pure gallium, was used for the first time as catalyst for ammonia synthesis, with energy yield of 0.22 g-NH3/kWh and with a maximum yield of ∼10% at 150 W. The emission spectra, as well as computer simulations, revealed hydrogen recombination as a primary governing parameter, which depends on the concentration or flux of H atoms in the plasma and on the catalyst surface. The simulations helped to elucidate the underlying mechanism, implicating the dominance of surface reactions and surface adsorbed species. The rate limiting step appears to be NH2 formation on the surface of the reactor wall and on the catalyst surface, which is different from classical catalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000458706500048 Publication Date 2018-09-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2574-0962 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access Not_Open_Access
Notes M.L.C. acknowledges financial support from The University of Tulsa Faculty Startup Funds and The University of Tulsa Faculty Development Summer Fellowship Grant (FDSF). A.B. acknowledges financial support from the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F91618N; EOS ID 30505023). 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: NA
Call Number PLASMANT @ plasmant @c:irua:153804 Serial 5051
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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 12 Issue 13 Pages 5211-5219
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) 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
Permanent link to this record
 
 
Author Vanraes, P.; Bogaerts, A.
Title Laser-induced excitation mechanisms and phase transitions in spectrochemical analysis – Review of the fundamentals Type A1 Journal article
Year 2021 Publication Spectrochimica Acta Part B-Atomic Spectroscopy Abbreviated Journal Spectrochim Acta B
Volume 179 Issue Pages 106091
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Nowadays, lasers are commonly applied in spectrochemical analysis methods, for sampling, plasma formation or a combination of both. Despite the numerous investigations that have been performed on these applications, the underlying processes are still insufficiently understood. In order to fasten progress in the field and in honor of the lifework of professor Rick Russo, we here provide a brief overview of the fundamental mechanisms in lasermatter interaction as proposed in literature, and throw the spotlight on some aspects that have not received much attention yet. For an organized discussion, we choose laser ablation, laser desorption and the associated gaseous plasma formation as the central processes in this perspective article, based on a classification of the laserbased spectrochemical analysis techniques and the corresponding laser-matter interaction regimes. First, we put the looking glass over the excitation and thermalization mechanisms in the laser-irradiated condensed phase, for which we propose the so-called multi-plasma model. This novel model can be understood as an extension of the well-known two-temperature model, featuring multiple thermodynamic dimensions, each of which corresponds to a quasi-particle type. Next, the focus is placed on the mass transfer and ionization mechanisms, after which we shortly highlight the possible role of anisotropic and magnetic effects in the laser-excited material. We hope this perspective article motivates more fundamental research on laser-matter interaction, as a continuation of the lifework of Rick Russo.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000631868700005 Publication Date 2021-03-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0584-8547 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.241 Times cited Open Access OpenAccess
Notes University of Antwerp; We acknowledge funding by a University of Antwerp BOF grant and by a University of Antwerp Methusalem grant. Approved Most recent IF: 3.241
Call Number PLASMANT @ plasmant @c:irua:176876 Serial 6710
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Author De Luca, F.; Abate, S.; Bogaerts, A.; Centi, G.
Title Electrified CO2 conversion : integrating experimental, computational, and process simulation methods for sustainable chemical synthesis Type Doctoral thesis
Year 2024 Publication Abbreviated Journal
Volume Issue Pages xv, 152 p.
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Nowadays, the burning of fossil fuels, particularly petroleum, natural gas, and coal, meets the rising need for power and fuels for automobiles and industries. This has given rise to ecological and climate challenges. This thesis explores these issues from three distinct perspectives: (i) experimental, (ii) computational, and (iii) process simulation, with a focus on studying CO2 as an alternative and economically viable raw material. Firstly, the experimental study is focused on the synthesis, characterization, and testing of novel catalysts for electroreduction of CO2 and oxalic acid, an intermediate product of CO2. Electrocatalysts based on Cu supported by citrus (orange and lemon) peel biomass are prepared. These catalysts exhibit activity in the electrochemical reduction of CO2, emphasizing the effectiveness of biomasses, particularly orange peels, as environmentally friendly precursors for sustainable and efficient electrocatalysts. In addition, graphitic carbon nitrides/TiO2 nanotubes (g-C3N4/TiNT) composites are prepared for the electrocatalytic reduction of oxalic acid to glycolic acid, revealing superior electrocatalytic properties compared to pristine TiNT. Characterization by X-ray diffraction, X-ray photoelectron spectroscopy, and scanning electronic microscopy were performed for all the prepared electrocatalysts. Delving into the reduction of CO2 on Cu catalysts, a computational study about the synthesis of methanol on Cu(111) surface is performed by using the Vienna Ab initio Simulation Package. A systematic study is carried out to define the activation energies of the elementary reactions by using mGGA DF. Consequently, it is shown that the rate-controlling step is CH3O* hydrogenation and the formate pathway on Cu(111) proceeds through the HCOOH* intermediate. Finally, the process simulation, performed by using the software Aspen Plus 11 from AspenTech Inc., is based on the comparison of a catalytic (oxidation of ethylene glycol) and an electrocatalytic process (CO2 electroreduction chain) to synthesize glycolic acid. An economic analysis of the operational and investment costs reveals that the catalytic process is more cost-effective due to the current instability of electrocatalysts and proton exchange membranes, resulting in increased maintenance costs and, consequently, higher prices for the product.
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Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:205262 Serial 9147
Permanent link to this record
 
 
Author Pietanza, L.D.; Guaitella, O.; Aquilanti, V.; Armenise, I.; Bogaerts, A.; Capitelli, M.; Colonna, G.; Guerra, V.; Engeln, R.; Kustova, E.; Lombardi, A.; Palazzetti, F.; Silva, T.
Title Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review Type A1 Journal Article
Year 2021 Publication European Physical Journal D Abbreviated Journal Eur Phys J D
Volume 75 Issue 9 Pages 237
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract (up) Numerous applications have required the study of CO2 plasmas since the 1960s, from CO2 lasers to spacecraft heat shields. However, in recent years, intense research activities on the subject have restarted because of environmental problems associated with CO2 emissions. The present review provides a synthesis of the current state of knowledge on the physical chemistry of cold CO2 plasmas. In particular, the different modeling approaches implemented to address specific aspects of CO2 plasmas are presented. Throughout the paper, the importance of conducting joint experimental, theoretical and modeling studies to elucidate the complex couplings at play in CO2 plasmas is emphasized. Therefore, the experimental data that are likely to bring relevant constraints to the different modeling approaches are first reviewed. Second, the calculation of some key elementary processes obtained with semi-empirical, classical and quantum methods is presented. In order to describe the electron kinetics, the latest coherent sets of cross section satisfying the constraints of “electron swarm” analyses are introduced, and the need for self-consistent calculations for determining accurate electron energy distribution function (EEDF) is evidenced. The main findings of the latest zero-dimensional (0D) global models about the complex chemistry of CO2 and its dissociation products in different plasma discharges are then given, and full state-to-state (STS) models of only the vibrational-dissociation kinetics developed for studies of spacecraft shields are described. Finally, two important points for all applications using CO2 containing plasma are discussed: the role of surfaces in contact with the plasma, and the need for 2D/3D models to capture the main features of complex reactor geometries including effects induced by fluid dynamics on the plasma properties. In addition to bringing together the latest advances in the description of CO2 non-equilibrium plasmas, the results presented here also highlight the fundamental data that are still missing and the possible routes that still need to be investigated.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000692394800001 Publication Date 2021-09-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6060 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.288 Times cited Open Access OpenAccess
Notes Russian Science Foundation, project 19-11-00041 ; Marie Skłodowska-Curie Actions, grant agreement 813393 grant agreement 813393 ; H2020 Marie Skłodowska-Curie Actions, grant agreement 813393 grant agreement 813393 ; Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 and UIDP/50010/2020 UIDB/50010/2020 and UIDP/50010/2020 ; Università degli Studi di Perugia, AMIS project (Dipartimenti di Eccellenza-2018-2022) Dipartimento di Chimica, Biologia e Biotecnologie (Fondo Ricerca di Base 2019 program)) ; agenzia spaziale italiana, ASI N. 2019-3-U.0 ; The work of Kustova is supported by the Russian Science Foundation, project 19-11-00041. The work of Guerra, Bogaerts, Engeln and Guaitella has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie SklodowskaCurie grant agreement No 813393, Guerra and Silva were partially funded by the Portuguese FCT – Fundação para Approved Most recent IF: 1.288
Call Number PLASMANT @ plasmant @c:irua:181081 Serial 6809
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Author Wang, W.; Berthelot, A.; Zhang, Q.; Bogaerts, A.
Title Modelling of plasma-based dry reforming: how do uncertainties in the input data affect the calculation results? Type A1 Journal article
Year 2018 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 51 Issue 20 Pages 204003
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) One of the main issues in plasma chemistry modeling is that the cross sections and rate coefficients are subject to uncertainties, which yields uncertainties in the modeling results and hence hinders the predictive capabilities. In this paper, we reveal the impact of these uncertainties on the model predictions of plasma-based dry reforming in a dielectric barrier discharge. For this purpose, we performed a detailed uncertainty analysis and sensitivity study. 2000 different combinations of rate coefficients, based on the uncertainty from a log-normal distribution, are used to predict the uncertainties in the model output. The uncertainties in the electron density and electron temperature are around 11% and 8% at the maximum of the power deposition for a 70% confidence level. Still, this can have a major effect on the electron impact rates and hence on the calculated conversions of CO2 and CH4, as well as on the selectivities of CO and H2. For the CO2 and CH4 conversion, we obtain uncertainties of 24% and 33%, respectively. For the CO and H2 selectivity, the corresponding uncertainties are 28% and 14%, respectively. We also identify which reactions contribute most to the uncertainty in the model predictions. In order to improve the accuracy and reliability of plasma chemistry models, we recommend using only verified rate coefficients, and we point out the need for dedicated verification experiments.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000430960600003 Publication Date 2018-04-25
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 7 Open Access OpenAccess
Notes We acknowledge financial support from the Fund for Scientific Research Flanders (FWO) (Grant No. G.0383.16N) and the TOP-BOF project of the University of Antwerp. The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 2.588
Call Number PLASMANT @ plasmant @c:irua:151292 Serial 4958
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Author Tennyson, J.; Rahimi, S.; Hill, C.; Tse, L.; Vibhakar, A.; Akello-Egwel, D.; Brown, D.B.; Dzarasova, A.; Hamilton, J.R.; Jaksch, D.; Mohr, S.; Wren-Little, K.; Bruckmeier, J.; Agarwal, A.; Bartschat, K.; Bogaerts, A.; Booth, J.-P.; Goeckner, M.J.; Hassouni, K.; Itikawa, Y.; Braams, B.J.; Krishnakumar, E.; Laricchiuta, A.; Mason, N.J.; Pandey, S.; Petrovic, Z.L.; Pu, Y.-K.; Ranjan, A.; Rauf, S.; Schulze, J.; Turner, M.M.; Ventzek, P.; Whitehead, J.C.; Yoon, J.-S.
Title QDB: a new database of plasma chemistries and reactions Type A1 Journal article
Year 2017 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 26 Issue 26 Pages 055014
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) One of the most challenging and recurring problems when modeling plasmas is the lack of data on the key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of chemistries are rarely available. This hinders research on plasma processes and curbs development of industrial applications. The QDB project aims to address this problem by providing a platform for provision, exchange, and validation of chemistry datasets. A new data model developed for QDB is presented. QDB collates published data on both electron scattering and heavy-particle reactions. These data are formed into reaction sets, which are then validated against experimental data where possible. This process produces both complete chemistry sets and identifies key reactions that are currently unreported in the literature. Gaps in the datasets can be filled using established theoretical methods. Initial validated chemistry sets for SF6/CF4/O2 and SF6/CF4/N2/H2 are presented as examples.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000398394500001 Publication Date 2017-04-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 18 Open Access OpenAccess
Notes Approved Most recent IF: 3.302
Call Number PLASMANT @ plasmant @ c:irua:142206 Serial 4549
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