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Author Leigh, S.; Doyle, S.J.; Smith, G.J.; Gibson, A.R.; Boswell, R.W.; Charles, C.; Dedrick, J.P.
Title Ionization and neutral gas heating efficiency in radio frequency electrothermal microthrusters : the role of driving frequency Type A1 Journal article
Year 2024 Publication Physics of plasmas Abbreviated Journal
Volume 31 Issue 2 Pages 023509-23513
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The development of compact, low power, charge-neutral propulsion sources is of significant recent interest due to the rising application of micro-scale satellite platforms. Among such sources, radio frequency (rf) electrothermal microthrusters present an attractive option due to their scalability, reliability, and tunable control of power coupling to the propellant. For micropropulsion applications, where available power is limited, it is of particular importance to understand how electrical power can be transferred to the propellant efficiently, a process that is underpinned by the plasma sheath dynamics. In this work, two-dimensional fluid/Monte Carlo simulations are employed to investigate the effects of applied voltage frequency on the electron, ion, and neutral heating in an rf capacitively coupled plasma microthruster operating in argon. Variations in the electron and argon ion densities and power deposition, and their consequent effect on neutral-gas heating, are investigated with relation to the phase-averaged and phase-resolved sheath dynamics for rf voltage frequencies of 6-108 MHz at 450 V. Driving voltage frequencies above 40.68 MHz exhibit enhanced volumetric ionization from bulk electrons at the expense of the ion heating efficiency. Lower driving voltage frequencies below 13.56 MHz exhibit more efficient ionization due to secondary electrons and an increasing fraction of rf power deposition into ions. Thermal efficiencies are improved by a factor of 2.5 at 6 MHz as compared to the more traditional 13.56 MHz, indicating a favorable operating regime for low power satellite applications.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 001207449000001 Publication Date 2024-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1070-664x ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205506 Serial 9156
Permanent link to this record
 
 
Author Fang, W.; Wang, X.; Li, S.; Hao, Y.; Yang, Y.; Zhao, W.; Liu, R.; Li, D.; Li, C.; Gao, X.; Wang, L.; Guo, H.; Yi, Y.
Title Plasma-catalytic one-step steam reforming of CH₄ to CH₃OH and H₂ promoted by oligomerized [Cu-O-Cu] species on zeolites Type A1 Journal article
Year 2024 Publication Green chemistry : cutting-edge research for a greener sustainable future Abbreviated Journal
Volume 26 Issue 9 Pages 5150-5154
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Oligomerized [Cu-O-Cu] species are reported to be efficient in promoting plasma catalytic one-step steam reforming of methane to methanol and hydrogen, achieving 6.8% CH4 conversion and 73.1% CH3OH selectivity without CO2.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 001195192800001 Publication Date 2024-04-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9262; 1463-9270 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205514 Serial 9165
Permanent link to this record
 
 
Author Long, Y.; Wang, X.; Zhang, H.; Wang, K.; Ong, W.-L.; Bogaerts, A.; Li, K.; Lu, C.; Li, X.; Yan, J.; Tu, X.; Zhang, H.
Title Plasma chemical looping : unlocking high-efficiency CO₂ conversion to clean CO at mild temperatures Type A1 Journal article
Year 2024 Publication JACS Au Abbreviated Journal
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We propose a plasma chemical looping CO2 splitting (PCLCS) approach that enables highly efficient CO2 conversion into O-2-free CO at mild temperatures. PCLCS achieves an impressive 84% CO2 conversion and a 1.3 mmol g(-1) CO yield, with no O-2 detected. Crucially, this strategy significantly lowers the temperature required for conventional chemical looping processes from 650 to 1000 degrees C to only 320 degrees C, demonstrating a robust synergy between plasma and the Ce0.7Zr0.3O2 oxygen carrier (OC). Systematic experiments and density functional theory (DFT) calculations unveil the pivotal role of plasma in activating and partially decomposing CO2, yielding a mixture of CO, O-2/O, and electronically/vibrationally excited CO2*. Notably, these excited CO2* species then efficiently decompose over the oxygen vacancies of the OCs, with a substantially reduced activation barrier (0.86 eV) compared to ground-state CO2 (1.63 eV), contributing to the synergy. This work offers a promising and energy-efficient pathway for producing O-2-free CO from inert CO2 through the tailored interplay of plasma and OCs.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 001225139200001 Publication Date 2024-05-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205970 Serial 9166
Permanent link to this record
 
 
Author Manaigo, F.
Title Study of a gliding arc discharge for sustainable nitrogen fixation into NOx Type Doctoral thesis
Year 2024 Publication Abbreviated Journal
Volume Issue Pages xxiv, 114 p.
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract With the growth of the world population, the agricultural sector is required to meet an increasing demand for nutrients and currently relies on industrially produced fertilizers. Among them, nitrogen-based fertilizers are the most common choice and require N2 to be converted into more reactive molecules in a process called “nitrogen fixation”. This is mainly performed through the Haber-Bosch process, which, is not ideal since it requires large-scale facilities to be economical and is associated with a high energy cost and high CO2 emissions, resulting in an environmental impact that is pushing for the study of greener alternatives. Among these, plasma-based nitrogen fixation into NOx is promising, and gliding arc plasma, specifically, proved to be suitable for nitrogen fixation. This thesis aims to study plasma-based nitrogen fixation focusing on an atmospheric pressure gliding arc plasma on three different levels. On a fundamental level, an approach dealing with laser-based excitation of separate rotational lines was successfully developed. This method can be implemented on atmospheric discharges that produce rather high NOx densities and, thus, can impose essential restrictions for the use of “classical” laser-induced fluorescence methods. The approach is then implemented, providing a discussion on the two-dimensional distributions of both the gas temperature and the NO ground state density. A clear correlation between these quantities is found and the effects of both the gas temperature and the plasma power on NO and NO2 concentrations are discussed, revealing how the NO oxidation is already significant in the plasma afterglow region and how the gas flow rate is a crucial parameter affecting the temperature gradients. >From a technological level, the conventional approach of introducing external resistors to stabilize the arc is challenged by studying both its performance and its stability replacing the external resistor with an inductor. We conclude that similar stabilization results can be obtained while significantly lowering the overall energy cost, which decreased from up to a maximum of 7.9 MJ/mol N to 3 MJ/mol N. Finally, we study whether a small-scale fertilizer production facility based on a gliding arc plasma can be a local competitive alternative. This is done by proposing a comparative model to understand how capital, operative expenditures and transport costs affect the production costs. The model highlights how, with the current best available technology, plasma-based nitrogen fixation, while being an interesting alternative for NOx synthesis, still requires a more efficient use of H2 for direct NH3 production.
Address
Corporate Author (up) Thesis
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 no
Call Number UA @ admin @ c:irua:205259 Serial 9175
Permanent link to this record
 
 
Author Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T.
Title Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning Type A1 Journal article
Year 2024 Publication Plasma processes and polymers Abbreviated Journal
Volume Issue Pages 1-26
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 001202061200001 Publication Date 2024-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205512 Serial 9181
Permanent link to this record
 
 
Author O'Modhrain, C.; Trenchev, G.; Gorbanev, Y.; Bogaerts, A.
Title Upscaling plasma-based CO₂ conversion : case study of a multi-reactor gliding arc plasmatron Type A1 Journal article
Year 2024 Publication ACS Engineering Au Abbreviated Journal
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atmospheric pressure plasmas have shifted in recent years from being a burgeoning research field in the academic setting to an actively investigated technology in the chemical, oil, and environmental industries. This is largely driven by the climate change mitigation efforts, as well as the evident pathways of value creation by converting greenhouse gases (such as CO2) into useful chemical feedstock. Currently, most high technology readiness level (TRL) plasma-based technologies are based on volumetric and power-based scaling of thermal plasma systems, which results in large capital investment and regular maintenance costs. This work investigates bringing a quasi-thermal (so-called “warm”) plasma setup, namely, a gliding arc plasmatron, from a lab-scale to a pilot-scale capacity with an increase in throughput capacity by a factor of 10. The method of scaling is the parallelization of plasmatron reactors within a single housing, with the aim of maintaining a warm plasma regime while simultaneously improving build cost and efficiency (compared to separate reactors operating in parallel). Special attention is also given to the safety and control features implemented in the setup, a key component required for integration into industrial systems. The performance of the multi-reactor gliding arc plasmatron (MRGAP) reactor is investigated, focusing on the influence of flow rate and the number of active reactors. The location of active reactors was deemed to have a negligible effect on the monitored metrics of conversion, energy efficiency, and energy cost. The optimum operating conditions were found to be with the most active reactors (five) at the highest investigated flow rate (80 L/min). Analysis of results suggests that an optimum conversion (9%) and plug power-based energy efficiency (19%) can be maintained at a specific energy input (SEI) around 5.3 kJ/L (or 1 eV/molecule). The concept of parallelization of plasmatron reactors within a singular housing was demonstrated to be a viable method for scaling up from a lab-scale to a prototype-scale device, with performance analysis suggesting that increasing the power (through adding more reactor channels) and total flow rate, while maintaining an SEI around 5.3 or 4.2 kJ/L, i.e., 1.3 or 1 eV/molecule (based on plug power and plasma-deposited power, respectively), can result in increased conversion rate without sacrificing absolute conversion or energy efficiency.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 001166625200001 Publication Date 2024-02-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:204749 Serial 9182
Permanent link to this record
 
 
Author Scalise, E.; Houssa, M.; Cinquanta, E.; Grazianetti, C.; van den Broek, B.; Pourtois, G.; Stesmans, A.; Fanciulli, M.; Molle, A.
Title Engineering the electronic properties of silicene by tuning the composition of MoX2 and GaX (X = S,Se,Te) chalchogenide templates Type A1 Journal article
Year 2014 Publication 2D materials Abbreviated Journal 2D Mater
Volume 1 Issue 1 Pages 011010
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract By using first-principles simulations, we investigate the interaction of a 2D silicon layer with two classes of chalcogenide-layered compounds, namely MoX2 and GaX (X = S, Se, Te). A rather weak (van der Waals) interaction between the silicene layers and the chalcogenide layers is predicted. We found that the buckling of the silicene layer is correlated to the lattice mismatch between the silicene layer and the MoX2 or GaX template. The electronic properties of silicene on these different templates largely depend on the buckling of the silicene layer: highly buckled silicene on MoS2 is predicted to be metallic, while low buckled silicene on GaS and GaSe is predicted to be semi-metallic, with preserved Dirac cones at the K points. These results indicate new routes for artificially engineering silicene nanosheets, providing tailored electronic properties of this 2D layer on non-metallic substrates. These non-metallic templates also open the way to the possible integration of silicene in future nanoelectronic devices.
Address
Corporate Author (up) Thesis
Publisher IOP Publishing Place of Publication Bristol Editor
Language Wos 000353649900011 Publication Date 2014-05-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.937 Times cited 49 Open Access
Notes Approved Most recent IF: 6.937; 2014 IF: NA
Call Number UA @ lucian @ c:irua:126032 Serial 1048
Permanent link to this record
 
 
Author Mortet, V.; Zhang, L.; Eckert, M.; D'Haen, J.; Soltani, A.; Moreau, M.; Troadec, D.; Neyts, E.; De Jaeger, J.C.; Verbeeck, J.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.; Wagner, P.
Title Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth : experimental and theoretical study Type A1 Journal article
Year 2012 Publication Physica status solidi : A : applications and materials science Abbreviated Journal Phys Status Solidi A
Volume 209 Issue 9 Pages 1675-1682
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this work, a detailed structural and spectroscopic study of nanocrystalline diamond (NCD) thin films grown by a continuous bias assisted CVD growth technique is reported. This technique allows the tuning of grain size and phase purity in the deposited material. The crystalline properties of the films are characterized by SEM, TEM, EELS, and Raman spectroscopy. A clear improvement of the crystalline structure of the nanograined diamond film is observed for low negative bias voltages, while high bias voltages lead to thin films consisting of diamond grains of only ∼10 nm nanometer in size, showing remarkable similarities with so-called ultrananocrystalline diamond. These layers arecharacterized by an increasing amount of sp2-bonded carbon content of the matrix in which the diamond grains are embedded. Classical molecular dynamics simulations support the observed experimental data, giving insight in the underlying mechanism for the observed increase in deposition rate with bias voltage. Furthermore, a high atomic concentration of hydrogen has been determined in these films. Finally, Raman scattering analyses confirm that the Raman line observed at ∼1150 cm−1 cannot be attributed to trans-poly-acetylene, which continues to be reported in literature, reassigning it to a deformation mode of CHx bonds in NCD.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000308942100009 Publication Date 2012-09-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1862-6300; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.775 Times cited 31 Open Access
Notes M.E. and E.N. acknowledge financial support from, respectively, the Institute for Promotion of Innovation through Science and Technology in Flanders (IWT), and the Research Foundation-Flanders (FWO). J.V. gratefully acknowledges financial support from the GOA project “XANES meets ELNES” of the research fund of the University of Antwerp. Calculation support was provided by the University of Antwerp through the core facility CALCUA. G.V.T. acknowledges the ERC grant COUNTATOMS. The work was also financially supported by the joint UAUHasseltMethusalem “NANO” network, the Research Programs G.0068.07 and G.0555.10N of the Research Foundation-Flanders (FWO), the IAP-P6/42 project “Quantum Effects in Clusters and Nanowires”, and by the EU FP7 through the Integrated Infrastructure Initiative “ESMI” (No. 262348), the Marie Curie ITN “MATCON” (PITN-GA-2009-238201), and the Collaborative Project “DINAMO” (No. 245122). Approved Most recent IF: 1.775; 2012 IF: 1.469
Call Number UA @ lucian @ c:irua:101516UA @ admin @ c:irua:101516 Serial 1364
Permanent link to this record
 
 
Author Oleshko, V.; Schryvers, D.; Gijbels, R.; Jacob, W.
Title Investigation of Ag, Ag2S and Ag(Br,I) small particles by HREM and AEM Type H3 Book chapter
Year 1998 Publication Abbreviated Journal
Volume Issue Pages 293-294
Keywords H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author (up) Thesis
Publisher Place of Publication s.l. Editor
Language Wos Publication Date 0000-00-00
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 @ lucian @ c:irua:20553 Serial 1729
Permanent link to this record
 
 
Author Ariskin, D.A.; Schweigert, I.V.; Alexandrov, A.L.; Bogaerts, A.; Peeters, F.M.
Title Modeling of chemical processes in the low pressure capacitive radio frequency discharges in a mixture of Ar/C2H2 Type A1 Journal article
Year 2009 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 105 Issue 6 Pages 063305,1-063305,9
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We study the properties of a capacitive 13.56 MHz discharge with a mixture of Ar/C<sub>2</sub>H<sub>2</sub> taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for electron motion and the fluid approach for negative and positive ion transports and plasmochemical processes. A significant change in plasma parameters related to injection of 5.8% portion of acetylene in argon was observed and analyzed. We found that the electronegativity of the mixture is about 30%. The densities of negatively and positively charged heavy hydrocarbons are sufficiently large to be precursors for the formation of nanoparticles in the discharge volume.
Address
Corporate Author (up) Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000264774000059 Publication Date 2009-03-26
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 21 Open Access
Notes Approved Most recent IF: 2.068; 2009 IF: 2.072
Call Number UA @ lucian @ c:irua:74496 Serial 2121
Permanent link to this record
 
 
Author De Bie, C.; van Dijk, J.; Bogaerts, A.
Title The Dominant Pathways for the Conversion of Methane into Oxygenates and Syngas in an Atmospheric Pressure Dielectric Barrier Discharge Type A1 Journal article
Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 119 Issue 119 Pages 22331-22350
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A one-dimensional fluid model for a dielectric barrier discharge in CH4/O2 and CH4/CO2 gas mixtures is developed. The model describes the gas-phase chemistry for partial oxidation and for dry reforming of methane. The spatially averaged densities of the various plasma species are presented as a function of time and initial gas mixing ratio. Besides, the conversion of the inlet gases and the selectivities of the reaction products are calculated. Syngas, higher hydrocarbons, and higher oxygenates are typically found to be important reaction products. Furthermore, the main underlying reaction pathways for the formation of syngas, methanol, formaldehyde, and other higher oxygenates are determined.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000362385700010 Publication Date 2015-09-10
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 46 Open Access
Notes This work was carried out 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 Universiteit Antwerpen. The authors also acknowledge financial support from the IAP/7 (Interuniversity Attraction Pole) program “PSI-Physical Chemistry of Plasma- Surface Interactions” by the Belgian Federal Office for Science Policy (BELSPO) and from the Fund for Scientific Research Flanders (FWO). Approved Most recent IF: 4.536; 2015 IF: 4.772
Call Number c:irua:128774 Serial 3960
Permanent link to this record
 
 
Author Verlackt, C.C.W.; Neyts, E.C.; Jacob, T.; Fantauzzi, D.; Golkaram, M.; Shin, Y.-K.; van Duin, A.C.T.; Bogaerts, A.
Title Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field Type A1 Journal article
Year 2015 Publication New journal of physics Abbreviated Journal New J Phys
Volume 17 Issue 17 Pages 103005
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of

malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered timescale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000367328100001 Publication Date 2015-10-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 18 Open Access
Notes CCWV,ECN and AB acknowledge the contribution of J Van Beeck who is investigating the interaction between H2O2 andDNAusingrMDsimulations. Furthermore, they acknowledge financial support from the Fund for Scientific Research—Flanders (project number G012413N). The calculations were performed using the Turing HPCinfrastructure 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 Universiteit Antwerpen. TJ and DF gratefully acknowledge support from the European Research Council through the ERC-Starting GrantTHEOFUN(Grant Agreement No. 259608). Approved Most recent IF: 3.786; 2015 IF: 3.558
Call Number c:irua:129178 Serial 3955
Permanent link to this record
 
 
Author Kolev, S.; Bogaerts, A.
Title Similarities and differences between gliding glow and gliding arc discharges Type A1 Journal article
Year 2015 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 24 Issue 24 Pages 065023
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this work we have analyzed the properties of a gliding dc discharge in argon at atmospheric pressure. Despite the usual designation of these discharges as ‘gliding arc discharges’, it was found previously that they operate in two different regimes—glow and arc. Here we analyze the differences in both regimes by means of two dimensional fluid modeling. In order to address different aspects of the discharge operation, we use two models—Cartesian and axisymmetric in a cylindrical coordinate system. The obtained results show that the two types of discharges produce a similar plasma column for a similar discharge current. However, the different mechanisms of plasma channel attachment to the cathode could produce certain differences in the plasma parameters (i.e. arc elongation), and this can affect gas treatments applications.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000368117100028 Publication Date 2015-11-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252;1361-6595; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 12 Open Access
Notes This work is financially supported by the Methusalem financing and by the IAP/7 (Inter-university Attraction Pole) program ‘Physical Chemistry of Plasma-Surface Interactions’ from the Belgian Federal Office for Science Policy (BELSPO). The work was 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: 3.302; 2015 IF: 3.591
Call Number c:irua:129214 Serial 3952
Permanent link to this record
 
 
Author Engelmann, Y.; Bogaerts, A.; Neyts, E.C.
Title Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions Type A1 Journal article
Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 6 Issue Pages 11981-11987
Keywords A1 Journal article; PLASMANT
Abstract Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000343000800049 Publication Date 2014-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 20 Open Access
Notes Approved Most recent IF: 7.367; 2014 IF: 7.394
Call Number UA @ lucian @ c:irua:119408 Serial 3636
Permanent link to this record
 
 
Author Verlinden, G.; Janssens, G.; Gijbels, R.; van Espen, P.; Geuens, I.
Title Three-dimensional chemical characterization of complex silver halide microcrystals by scanning ion microprobe mass analysis Type A1 Journal article
Year 1997 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 69 Issue Pages 3773-3779
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3)
Abstract
Address
Corporate Author (up) Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos A1997XV71200019 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700;1520-6882; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited 6 Open Access
Notes Approved Most recent IF: 6.32; 1997 IF: 4.743
Call Number UA @ lucian @ c:irua:16959 Serial 3647
Permanent link to this record
 
 
Author Van Laer, K.; Bogaerts, A.
Title Fluid modelling of a packed bed dielectric barrier discharge plasma reactor Type A1 Journal article
Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 25 Issue 25 Pages 015002
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A packed bed dielectric barrier discharge plasma reactor is computationally studied with a fluid model. Two different complementary axisymmetric 2D geometries are used to mimic the intrinsic 3D problem. It is found that a packing enhances the electric field strength and electron temperature at the contact points of the dielectric material due to polarization of the beads by the applied potential. As a result, these contact points prove to be of direct importance to initiate the plasma. At low applied potential, the discharge stays at the contact points, and shows the properties of a Townsend discharge. When a high enough potential is applied, the plasma will be able to travel through the gaps in between the beads from wall to wall, forming a kind of glow discharge. Therefore, the inclusion of a so-called ‘channel of voids’ is indispensable in any type of packed bed modelling.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000370974800009 Publication Date 2015-12-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 50 Open Access
Notes The authors gratefully thank St Kolev for the many interesting discussions and the useful advise in setting up the models. This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions— Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO). K Van Laer is indebted to the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for financial support. Approved Most recent IF: 3.302
Call Number c:irua:129802 Serial 3982
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Author Bogaerts, A.; Kozak, T.; van Laer, K.; Snoeckx, R.
Title Plasma-based conversion of CO2: current status and future challenges Type A1 Journal article
Year 2015 Publication Faraday discussions Abbreviated Journal Faraday Discuss
Volume 183 Issue 183 Pages 217-232
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This paper discusses our recent results on plasma-based CO2 conversion, obtained by a combination of experiments and modeling, for a dielectric barrier discharge (DBD), a microwave plasma and a packed bed DBD reactor. The results illustrate that plasma technology is quite promising for CO2 conversion, but more research is needed to better understand the underlying mechanisms and to further improve the capabilities.
Address Research Group PLASMANT, University of Antwerp, Department of Chemistry, Universiteitsplein 1, Antwerp, Belgium. annemie.bogaerts@uantwerpen.be
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language English Wos 000365914900013 Publication Date 2015-06-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6640 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.588 Times cited 89 Open Access
Notes We thank R. Aerts and W. van Gaens for setting up the experimental systems and for the interesting results obtained during their PhD study in our group. We also acknowledge nancial support from the IAP/7 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Fund for Scientic Research Flanders (FWO) and the EU-FP7-ITN network “RAPID”. Approved Most recent IF: 3.588; 2015 IF: 4.606
Call Number c:irua:130318 Serial 3983
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Author Zhang, Y.-R.; Van Laer, K.; Neyts, E.C.; Bogaerts, A.
Title Can plasma be formed in catalyst pores? A modeling investigation Type A1 Journal article
Year 2016 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ
Volume 185 Issue 185 Pages 56-67
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract tWe investigate microdischarge formation inside catalyst pores by a two-dimensional fluid model forvarious pore sizes in the m-range and for various applied voltages. Indeed, this is a poorly understoodphenomenon in plasma catalysis. The calculations are performed for a dielectric barrier discharge inhelium, at atmospheric pressure. The electron and ion densities, electron temperature, electric field andpotential, as well as the electron impact ionization and excitation rate and the densities of excited plasmaspecies, are examined for a better understanding of the characteristics of the plasma inside a pore. Theresults indicate that the pore size and the applied voltage are critical parameters for the formation of amicrodischarge inside a pore. At an applied voltage of 20 kV, our calculations reveal that the ionizationmainly takes place inside the pore, and the electron density shows a significant increase near and inthe pore for pore sizes larger than 200m, whereas the effect of the pore on the total ion density isevident even for 10m pores. When the pore size is fixed at 30m, the presence of the pore has nosignificant influence on the plasma properties at an applied voltage of 2 kV. Upon increasing the voltage,the ionization process is enhanced due to the strong electric field and high electron temperature, andthe ion density shows a remarkable increase near and in the pore for voltages above 10 kV. These resultsindicate that the plasma species can be formed inside pores of structured catalysts (in the m range),and they may interact with the catalyst surface, and affect the plasma catalytic process.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000369452000006 Publication Date 2015-12-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-3373 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.446 Times cited 75 Open Access
Notes This work was supported by the Fund for Scientific ResearchFlanders (FWO) (Grant no. G.0217.14N), the National Natural Sci-ence Foundation of China (Grant no. 11405019), and the ChinaPostdoctoral Science Foundation (Grant no. 2015T80244). Theauthors are very grateful to V. Meynen for the useful discussions oncatalysts. This work was carried out in part using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwer-pen, a division of the Flemish Supercomputer Center VSC, fundedby the Hercules Foundation, the Flemish Government (departmentEWI) and the University of Antwerp. Approved Most recent IF: 9.446
Call Number c:irua:129808 Serial 3984
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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 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 (up) 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 Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.
Title Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress Type A1 Journal article
Year 2016 Publication Chemical science Abbreviated Journal Chem Sci
Volume 7 Issue 7 Pages 489-498
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000366826900058 Publication Date 2015-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 106 Open Access
Notes The authors acknowledge nancial support from the Fund for Scientic Research (FWO) Flanders, grant number G012413N. The calculations were performed 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: 8.668
Call Number c:irua:131058 Serial 3986
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Author Khalilov, U.; Bogaerts, A.; Neyts, E.C.
Title Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors Type A1 Journal article
Year 2015 Publication Nature communications Abbreviated Journal Nat Commun
Volume 6 Issue 6 Pages 10306
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.
Address PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language English Wos 000367584500001 Publication Date 2015-12-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 37 Open Access
Notes The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. Approved Most recent IF: 12.124; 2015 IF: 11.470
Call Number c:irua:129975 Serial 3990
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Author Bal, K.M.; Neyts, E.C.
Title Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds Type A1 Journal article
Year 2015 Publication Journal of chemical theory and computation Abbreviated Journal J Chem Theory Comput
Volume 11 Issue 11 Pages 4545-4554
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000362921700004 Publication Date 2015-09-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9618 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.245 Times cited 41 Open Access
Notes K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. Approved Most recent IF: 5.245; 2015 IF: 5.498
Call Number c:irua:128183 Serial 3991
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Author van Laer, K.; Bogaerts, A.
Title Improving the Conversion and Energy Efficiency of Carbon Dioxide Splitting in a Zirconia-Packed Dielectric Barrier Discharge Reactor Type A1 Journal article
Year 2015 Publication Energy technology Abbreviated Journal Energy Technol-Ger
Volume 3 Issue 3 Pages 1038-1044
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The use of plasma technology for CO2 splitting is gaining increasing interest, but one of the major obstacles to date for industrial implementation is the considerable energy cost. We demonstrate that the introduction of a packing of dielectric zirconia (ZrO2) beads into a dielectric barrier discharge (DBD) plasma reactor can enhance the CO2 conversion and energy efficiency up to a factor 1.9 and 2.2, respectively, compared to that in a normal (unpacked) DBD reactor. We obtained a maximum conversion of 42 % and a maximum energy efficiency of 9.6 %. However, it is the ability of the packing to almost double both the conversion and the energy efficiency simultaneously at certain input parameters that makes it very promising. The improved conversion and energy efficiency can be explained by the higher values of the local electric field and electron energy near the contact points of the beads and the lower breakdown voltage, demonstrated by 2 D fluid modeling.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000362913600006 Publication Date 2015-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2194-4288 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.789 Times cited 59 Open Access
Notes This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (http://psiiap7.ulb.ac.be/), and supported by the Belgian Science Policy Office (BELSPO). K.V.L. is indebted to the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for financial support Approved Most recent IF: 2.789; 2015 IF: 2.824
Call Number c:irua:128224 Serial 3992
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Author Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A.
Title Plasma Catalysis: Synergistic Effects at the Nanoscale Type A1 Journal article
Year 2015 Publication Chemical reviews Abbreviated Journal Chem Rev
Volume 115 Issue 115 Pages 13408-13446
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application.
Address Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language English Wos 000367563000006 Publication Date 2015-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2665 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 47.928 Times cited 204 Open Access
Notes ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. Approved Most recent IF: 47.928; 2015 IF: 46.568
Call Number c:irua:130001 Serial 3993
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Author Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C.
Title Selective Plasma Oxidation of Ultrasmall Si Nanowires Type A1 Journal article
Year 2016 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 120 Issue 120 Pages 472-477
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000368562200057 Publication Date 2015-12-21
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 3 Open Access
Notes U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part 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. We thank Prof. A. C. T. van Duin for sharing the ReaxFF code. Approved Most recent IF: 4.536
Call Number c:irua:130677 Serial 4002
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Author Bogaerts, A.; van de Sanden, R.
Title Special Issue of Papers by Plenary and Topical Invited Lecturers at the 22nd International Symposium on Plasma Chemistry (ISPC 22), 5–10 July 2015, Antwerp, Belgium: Introduction Type Editorial
Year 2016 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P
Volume 36 Issue 36 Pages 1-2
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000370720800001 Publication Date 2016-01-11
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 2.355 Times cited Open Access
Notes Approved Most recent IF: 2.355
Call Number c:irua:130713 Serial 4003
Permanent link to this record
 
 
Author Neyts, E.C.
Title Plasma-Surface Interactions in Plasma Catalysis Type A1 Journal article
Year 2016 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P
Volume 36 Issue 36 Pages 185-212
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000370720800011 Publication Date 2015-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.355 Times cited 66 Open Access
Notes The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. Approved Most recent IF: 2.355
Call Number c:irua:130742 Serial 4004
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Author Belov, I.; Paulussen, S.; Bogaerts, A.
Title Appearance of a conductive carbonaceous coating in a CO2dielectric barrier discharge and its influence on the electrical properties and the conversion efficiency Type A1 Journal article
Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 25 Issue 25 Pages 015023
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This work examines the properties of a dielectric barrier discharge (DBD) reactor, built for CO2 decomposition, by means of electrical characterization, optical emission spectroscopy and gas chromatography. The discharge, formed in an electronegative gas (such as CO2, but also O2), exhibits clearly different electrical characteristics, depending on the surface conductivity of the reactor walls. An asymmetric current waveform is observed in the metaldielectric (MD) configuration, with sparse high-current pulses in the positive half-cycle (HC) and a more uniform regime in the negative HC. This indicates that the discharge is operating in two alternating regimes with rather different properties. At high CO2 conversion regimes, a conductive coating is deposited on the dielectric. This so-called coated MD configuration yields a symmetric current waveform, with current peaks in both the positive and negative HCs. In a double-dielectric (DD) configuration, the current waveform is also symmetric, but without current peaks in both the positive and negative HC. Finally, the DD configuration with conductive coating on the inner surface of the outer dielectric, i.e. so-called coated DD, yields again an asymmetric current waveform, with current peaks in the negative HC. These different electrical characteristics are related to the presence of the conductive coating on the dielectric wall of the reactor and can be explained by an increase of the local barrier capacitance available for charge transfer. The different discharge regimes affect the CO2 conversion, more specifically, the CO2 conversion is lowest in the clean DD configuration. It is somewhat higher in the coated DD configuration, and still higher in the MD configuration. The clean and coated MD configuration, however, gave similar CO2 conversion. These results indicate that the conductivity of the dielectric reactor walls can highly promote the development of the high-amplitude discharge current pulses and subsequently the CO2 conversion.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000370974800030 Publication Date 2016-01-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 25 Open Access
Notes The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7-PEOPLE-2013-ITN) under Grant Agreement № 606889 (RAPID—Reactive Atmospheric Plasma processIng—eDucation network). Approved Most recent IF: 3.302
Call Number c:irua:130790 Serial 4006
Permanent link to this record
 
 
Author Snoeckx, R.; Heijkers, S.; Van Wesenbeeck, K.; Lenaerts, S.; Bogaerts, A.
Title CO2conversion in a dielectric barrier discharge plasma: N2in the mix as a helping hand or problematic impurity? Type A1 Journal article
Year 2016 Publication Energy & environmental science Abbreviated Journal Energ Environ Sci
Volume 9 Issue 9 Pages 999-1011
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract Carbon dioxide conversion and utilization has gained significant interest over the years. A novel gas conversion technique with great potential in this area is plasma technology. A lot of research has already been performed, but mostly on pure gases. In reality, N2 will always be an important impurity in effluent

gases. Therefore, we performed an extensive combined experimental and computational study on the effect of N2 in the range of 1–98% on CO2 splitting in dielectric barrier discharge (DBD) plasma. The presence of up to 50% N2 in the mixture barely influences the effective (or overall) CO2 conversion and energy efficiency, because the N2 metastable molecules enhance the absolute CO2 conversion, and this compensates for the lower CO2 fraction in the mixture. Higher N2 fractions, however, cause a drop in the CO2 conversion and energy efficiency. Moreover, in the entire CO2/N2 mixing ratio, several harmful compounds, i.e., N2O and NOx compounds, are produced in the range of several 100 ppm. The reaction pathways for the formation of these compounds are explained based on a kinetic analysis, which allows proposing solutions on how to prevent the formation of these harmful compounds.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000372243600030 Publication Date 2015-12-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1754-5692 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 29.518 Times cited 68 Open Access
Notes The authors acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO). 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: 29.518
Call Number c:irua:133169 Serial 4020
Permanent link to this record
 
 
Author Ozkan, A.; Dufour, T.; Silva, T.; Britun, N.; Snyders, R.; Bogaerts, A.; Reniers, F.
Title The influence of power and frequency on the filamentary behavior of a flowing DBD—application to the splitting of CO2 Type A1 Journal article
Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 25 Issue 25 Pages 025013
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this experimental study, a flowing dielectric barrier discharge operating at atmospheric pressure is used for the splitting of CO2 into O2 and CO. The influence of the applied frequency and plasma power on the microdischarge properties is investigated to understand their role on the CO2 conversion. Electrical measurements are carried out to explain the conversion trends and to characterize the microdischarges through their number, their lifetime,

their intensity and the induced electrical charge. Their influence on the gas and electrode temperatures is also evidenced through optical emission spectroscopy and infrared imaging. It is shown that, in our configuration, the conversion depends mostly on the charge delivered in the plasma and not on the effective plasma voltage when the applied power is modified. Similarly, at constant total current, a better conversion is observed at low frequencies, where a less filamentary discharge regime with a higher effective plasma voltage than that at a higher

frequency is obtained.
Address
Corporate Author (up) Thesis
Publisher Place of Publication Editor
Language Wos 000372337900015 Publication Date 2016-02-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
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Notes The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by ‘Fonds David et Alice Van Buuren’. N Britun is a postdoctoral researcher of the F.R.S.-FNRS, Belgium. Approved Most recent IF: 3.302
Call Number c:irua:131904 Serial 4021
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