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| Author | Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. | ||||
| Title | van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 18 | Issue | 18 | Pages | 23139-23146 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000382109300040 | Publication Date | 2016-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
ISSN  |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 6 | Open Access | |
| Notes | ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ lucian @ c:irua:135701 | Serial | 4311 | ||
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| Author | Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. | ||||
| Title | First-principles material modeling of solid-state electrolytes with the spinel structure | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000332395700048 | Publication Date | 2014-02-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | |||
| Call Number | UA @ lucian @ c:irua:128893 | Serial | 4520 | ||
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| Author | Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. | ||||
| Title | A first principles study of p-type defects in LaCrO3 | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 34 | Pages | 22870-22876 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000408671600026 | Publication Date | 2017-08-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 16 | Open Access | OpenAccess |
| Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ lucian @ c:irua:145621 | Serial | 4735 | ||
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| Author | Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. | ||||
| Title | A systematic study of various 2D materials in the light of defect formation and oxidation | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 3 | Pages | 1089-1099 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. | ||||
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| Language | Wos | 000456147000009 | Publication Date | 2018-12-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 1 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:156715 | Serial | 5267 | ||
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| Author | de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | Ionized water confined in graphene nanochannels | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 18 | Pages | 9285-9295 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. | ||||
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| Language | Wos | 000472922500028 | Publication Date | 2019-03-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 9 | Open Access | |
| Notes | ; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161377 | Serial | 5419 | ||
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| Author | Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. | ||||
| Title | How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 35 | Pages | 19327-19341 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted. | ||||
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| Language | Wos | 000486175400045 | Publication Date | 2019-08-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:162782 | Serial | 6303 | ||
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| Author | Heirman, P.; Van Boxem, W.; Bogaerts, A. | ||||
| Title | Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 24 | Pages | 12881-12894 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature. | ||||
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| Language | Wos | 000472214000012 | Publication Date | 2019-05-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 7 | Open Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:161314 | Serial | 6320 | ||
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| Author | Ali, S.; Myasnichenko, V.S.; Neyts, E.C. | ||||
| Title | Size-dependent strain and surface energies of gold nanoclusters | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 18 | Issue | 18 | Pages | 792-800 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters. | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000369480600017 | Publication Date | 2015-11-18 | |
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| ISSN |
1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 37 | Open Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ lucian @ c:irua:131626 | Serial | 4243 | ||
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| Author | Shirazi, M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 19150-19158 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process. | ||||
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| Language | Wos | 000406334300034 | Publication Date | 2017-06-22 | |
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| ISSN |
1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 10 | Open Access | OpenAccess |
| Notes | Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed 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. | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:144794 | Serial | 4633 | ||
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| Author | Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. | ||||
| Title | A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 40 | Pages | 27866-27877 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly also form Zn clusters, leading to the observed increased conductivity. |
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| Language | Wos | 000413290500073 | Publication Date | 2017-10-09 | |
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| ISSN |
1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 26 | Open Access | OpenAccess |
| Notes | We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @c:irua:146878 | Serial | 4760 | ||
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| Author | Gorbanev, Y.; Verlackt, C.C.W.; Tinck, S.; Tuenter, E.; Foubert, K.; Cos, P.; Bogaerts, A. | ||||
| Title | Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 4 | Pages | 2797-2808 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity. | ||||
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| Language | Wos | 000423505500066 | Publication Date | 2018-01-05 | |
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| ISSN |
1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 23 | Open Access | OpenAccess |
| Notes | We are grateful to Volker Schulz-von der Gathen (Experimental Physics II: Application Oriented Plasma Physics, Ruhr-Universita¨t Bochum, Germany) for providing the COST RF plasma jet. We thank our colleagues at the University of Antwerp: Gilles Van Loon (Mechanical Workshop), Karen Leyssens (Research group PLASMANT), and Sylvia Dewilde (Department of Biomedical Sciences) for their help with the equipment. This work was funded by the European Marie Sklodowska-Curie Individual Fellowship ‘LTPAM’ within Horizon2020 (grant no. 657304). Stefan Tinck thanks the Fund for Scientific Research – Flanders (FWO) for supporting his work (grant no. 0880.212.840). | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @c:irua:148365 | Serial | 4808 | ||
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| Author | Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A. | ||||
| Title | Transport and accumulation of plasma generated species in aqueous solution | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 10 | Pages | 6845-6859 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The interaction between cold atmospheric pressure plasma and liquids is receiving increasing attention for various applications. In particular, the use of plasma-treated liquids (PTL) for biomedical applications is of growing importance, in particular for sterilization and cancer treatment. However, insight into the underlying mechanisms of plasma–liquid interactions is still scarce. Here, we present a 2D fluid dynamics model for the interaction between a plasma jet and liquid water. Our results indicate that the formed reactive species originate from either the gas phase (with further solvation) or are formed at the liquid interface. A clear increase in the aqueous density of H2O2, HNO2/NO2- and NO3- is observed as a function of time, while the densities of O3, HO2/O2- and ONOOH/ONOO- are found to quickly reach a maximum due to chemical reactions in solution. The trends observed in our model correlate well with experimental observations from the literature. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000429286100009 | Publication Date | 2018-02-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 35 | Open Access | OpenAccess |
| Notes | The authors thank Petr Luke`s (Institute of Plasma Physics AS CR, Czech Republic) and Yury Gorbanev (UAntwerp, group PLASMANT) for the fruitful discussions regarding the chemistry in the model and the plasma–liquid interactions. | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @c:irua:149557 | Serial | 4908 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 13 | Pages | 8456-8459 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000428779700007 | Publication Date | 2018-03-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 8 | Open Access | OpenAccess |
| Notes | K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @c:irua:150357 | Serial | 4916 | ||
| Permanent link to this record | |||||
| Author | Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. | ||||
| Title | Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 8 | Pages | 4117-4121 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000461722500001 | Publication Date | 2019-01-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 4 | Open Access | Not_Open_Access: Available from 31.01.2020 |
| Notes | H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:157688 | Serial | 5167 | ||
| Permanent link to this record | |||||
| Author | Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. | ||||
| Title | Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 7 | Pages | 4205-4216 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000621595300016 | Publication Date | 2021-01-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
| Notes | Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @c:irua:176672 | Serial | 6742 | ||
| Permanent link to this record | |||||
| Author | Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J. | ||||
| Title | Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme | Type | A1 Journal article | ||
| Year | 2013 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
| Volume | 14 | Issue | 13 | Pages | 2939-2946 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000324316000014 | Publication Date | 2013-07-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1439-4235; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.075 | Times cited | 9 | Open Access | |
| Notes | Approved | Most recent IF: 3.075; 2013 IF: 3.360 | |||
| Call Number | UA @ lucian @ c:irua:112278 | Serial | 3923 | ||
| Permanent link to this record | |||||
| Author | Duan, Z.L.; Chen, Z.Y.; Zhang, J.T.; Feng, X.L.; Xu, Z.Z. | ||||
| Title | Scheme for the generation of entangled atomic state in cavity QED | Type | A1 Journal article | ||
| Year | 2004 | Publication | European physical journal : D : atomic, molecular and optical physics | Abbreviated Journal | Eur Phys J D |
| Volume | 30 | Issue | 2 | Pages | 275-278 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We propose a scheme to generate the entangled state of two Lambda-type three-level atoms trapped in a cavity. The atoms are initially prepared in their excited state and the cavity in vacuum state. Each atom has two possibilities to deexcite to one of the ground states. If two different polarized photons are detected subsequently, it is sure that both atoms are in different ground states. But which atom is in which ground state cannot be determined, the atoms are thus prepared in a superposition of two ground states, i.e., an entangled state. In comparison with the proposal of Hong and Lee [Phys. Rev. Lett. 89, 237901 (2002)], the requirement of a single polarized photon source can be avoided in our scheme. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | 000223019400013 | Publication Date | 2004-07-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1434-6060;1434-6079; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.288 | Times cited | 4 | Open Access | |
| Notes | Approved | Most recent IF: 1.288; 2004 IF: 1.692 | |||
| Call Number | UA @ lucian @ c:irua:94796 | Serial | 2954 | ||
| Permanent link to this record | |||||
| Author | Drukarev, E.; Mikhailov, A.; Rakhimov, K.Y.; Yusupov, H. | ||||
| Title | Relativistic photoeffect for s states in a central field | Type | A1 Journal article | ||
| Year | 2020 | Publication | European Physical Journal D | Abbreviated Journal | Eur Phys J D |
| Volume | 74 | Issue | 8 | Pages | 166-169 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We study the photoionization of the s states in the systems bound by sufficiently weak central fields V(r) for the large photon energies corresponding to the relativistic photoelectrons. We demonstrate that the energy dependence of the photoionization cross section can be obtained without solving the wave equation. We show that the shape of the energy dependence of the cross section is determined by analytical properties of the binding potential V(r). We find the cross sections for the potentials V(r) which have singularities in the origin, on the real axis and in the complex plane. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000560347800005 | Publication Date | 2020-08-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1434-6060; 1434-6079 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.8 | Times cited | Open Access | ||
| Notes | ; ; | Approved | Most recent IF: 1.8; 2020 IF: 1.288 | ||
| Call Number | UA @ admin @ c:irua:171172 | Serial | 6593 | ||
| 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 | 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 | ||
| Permanent link to this record | |||||
| Author | Maeyens, A.; Tempère, J. | ||||
| Title | Magnetohydrodynamic properties of incompressible Meissner fluids | Type | A1 Journal article | ||
| Year | 2007 | Publication | European physical journal : B : condensed matter and complex systems | Abbreviated Journal | Eur Phys J B |
| Volume | 58 | Issue | 2 | Pages | 231-236 |
| Keywords | A1 Journal article; Theory of quantum systems and complex systems; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | 000249312600002 | Publication Date | 2007-09-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1434-6028;1434-6036; | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.461 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 1.461; 2007 IF: 1.356 | |||
| Call Number | UA @ lucian @ c:irua:65552 | Serial | 1919 | ||
| Permanent link to this record | |||||
| Author | Cassimon, J.; Kovács, A.; Neyts, E.; Cornet, I.; Billen, P. | ||||
| Title | Deacetylation of mannosylerythritol lipids in hydrophobic natural deep eutectic solvents | Type | A1 Journal article | ||
| Year | 2023 | Publication | European journal of organic chemistry | Abbreviated Journal | |
| Volume | 27 | Issue | 5 | Pages | e202300934-10 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Mannosylerythritol lipids (MELs) are a promising group of biosurfactants due to their high fermentation yield, selfassembly and biological activity. During fermentation by Pseudozyma aphidis, a mixture of MELs with different levels of acylation is formed, of which the fully deacetylated form is the most valuable. In order to reduce the environmental impact of deacetylation, an enzymatic process using natural deep eutectic solvents (NADES) has been developed. We tested the deacetylation of a purified MELs mixture with immobilized Candida antarctica lipase B enzyme and 2-ethylhexanol as co-substrate in 140 h reactions with different NADES. We identified hydrophobic NADES systems with similar yields and kinetics as in pure 2-ethylhexanol solvent. Our results indicate that deacetylation of MELs mixtures in NADES as a solvent is possible with yields comparable to pure co-substrate and that hydrophobic NADES without carboxylic acid compounds facilitate the reaction to the greatest extent. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2023-12-12 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1434-193x; 1099-0690 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.8 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.8; 2023 IF: 2.834 | |||
| Call Number | UA @ admin @ c:irua:201382 | Serial | 9017 | ||
| Permanent link to this record | |||||
| Author | Hollevoet, L.; Jardali, F.; Gorbanev, Y.; Creel, J.; Bogaerts, A.; Martens, J.A. | ||||
| Title | Towards green ammonia synthesis through plasma-driven nitrogen oxidation and catalytic reduction | Type | A1 Journal article | ||
| Year | 2020 | Publication | Angewandte Chemie-International Edition | Abbreviated Journal | Angew Chem Int Edit |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Ammonia is an industrial large-volume chemical, with its main application in fertilizer production. It also attracts increasing attention as a green-energy vector. Over the past century, ammonia production has been dominated by the Haber-Bosch process, in which a mixture of nitrogen and hydrogen gas is converted to ammonia at high temperatures and pressures. Haber-Bosch processes with natural gas as the source of hydrogen are responsible for a significant share of the global CO(2)emissions. Processes involving plasma are currently being investigated as an alternative for decentralized ammonia production powered by renewable energy sources. In this work, we present the PNOCRA process (plasma nitrogen oxidation and catalytic reduction to ammonia), combining plasma-assisted nitrogen oxidation and lean NO(x)trap technology, adopted from diesel-engine exhaust gas aftertreatment technology. PNOCRA achieves an energy requirement of 4.6 MJ mol(-1)NH(3), which is more than four times less than the state-of-the-art plasma-enabled ammonia synthesis from N(2)and H(2)with reasonable yield (>1 %). | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000580489400001 | Publication Date | 2020-09-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1433-7851; 0570-0833 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 16.6 | Times cited | 1 | Open Access | |
| Notes | ; We gratefully acknowledge the financial support by the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108). J.A.M. and A.B. acknowledge the Flemish Government for long-term structural funding (Methusalem). ; | Approved | Most recent IF: 16.6; 2020 IF: 11.994 | ||
| Call Number | UA @ admin @ c:irua:173589 | Serial | 6634 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; Bogaerts, A. | ||||
| Title | Combining molecular dynamics with Monte Carlo simulations : implementations and applications | Type | A1 Journal article | ||
| Year | 2013 | Publication | Theoretical chemistry accounts : theory, computation, and modeling | Abbreviated Journal | Theor Chem Acc |
| Volume | 132 | Issue | 2 | Pages | 1320-12 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000318294700010 | Publication Date | 2012-12-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1432-881X;1432-2234; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.89 | Times cited | 27 | Open Access | |
| Notes | Approved | Most recent IF: 1.89; 2013 IF: 2.143 | |||
| Call Number | UA @ lucian @ c:irua:104725 | Serial | 404 | ||
| Permanent link to this record | |||||
| Author | Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K. | ||||
| Title | Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies | Type | A1 Journal article | ||
| Year | 2012 | Publication | Theoretical chemistry accounts : theory, computation, and modeling | Abbreviated Journal | Theor Chem Acc |
| Volume | 131 | Issue | 7 | Pages | 1238 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2). | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000307274300003 | Publication Date | 2012-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1432-881X;1432-2234; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.89 | Times cited | 5 | Open Access | |
| Notes | Approved | Most recent IF: 1.89; 2012 IF: 2.233 | |||
| Call Number | UA @ lucian @ c:irua:101139 | Serial | 2935 | ||
| Permanent link to this record | |||||
| Author | Verlinden, G.; Gijbels, R.; Geuens, I. | ||||
| Title | Chemical microcharacterization of ultrathin iodide conversion layers and adsorbed thiocyanate surface layers on silver halide microcrystals with time-of-flight SIMS | Type | A1 Journal article | ||
| Year | 2002 | Publication | Microscopy and microanalysis | Abbreviated Journal | Microsc Microanal |
| Volume | 8 | Issue | 3 | Pages | 216-226 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The technique of imaging time-of-flight secondary ion mass spectrometry (TOF-SIMS) and dual beam depth,profiling has been used to study the composition of the surface of tabular silver halide microcrystals. Analysis of individual microcrystals with a size well below 1 mum from a given emulsion is possible. The method is successfully applied for the characterization of silver halide microcrystals with subpercent global iodide concentrations confined in surface layers with a thickness below 5 nm. The developed TOF-SIMS analytical procedure is explicitly demonstrated for the molecular imaging of adsorbed thiocyanate layers (SCN) at crystal surfaces of individual crystals and for the differentiation of iodide conversion layers synthesized with KI and with AgI micrates (nanocrystals with a size between 10 and 50 nm). It can be concluded that TOF-SIMS as a microanalytical, surface-sensitive technique has some unique properties over other analytical techniques for the study of complex structured surface layers of silver halide microcrystals. This offers valuable information to support the synthesis of future photographic emulsions. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge, Mass. | Editor | ||
| Language | Wos | 000179055900007 | Publication Date | 2002-11-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1431-9276; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.891 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 1.891; 2002 IF: 1.733 | |||
| Call Number | UA @ lucian @ c:irua:103876 | Serial | 349 | ||
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| Author | Lin, A.; Truong, B.; Patel, S.; Kaushik, N.; Choi, E.H.; Fridman, G.; Fridman, A.; Miller, V. | ||||
| Title | Nanosecond-pulsed DBD plasma-generated reactive oxygen species trigger immunogenic cell death in A549 lung carcinoma cells through intracellular oxidative stress | Type | A1 Journal article | ||
| Year | 2017 | Publication | International journal of molecular sciences | Abbreviated Journal | |
| Volume | 18 | Issue | 5 | Pages | 966 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A novel application for non-thermal plasma is the induction of immunogenic cancer cell death for cancer immunotherapy. Cells undergoing immunogenic death emit danger signals which facilitate anti-tumor immune responses. Although pathways leading to immunogenic cell death are not fully understood; oxidative stress is considered to be part of the underlying mechanism. Here; we studied the interaction between dielectric barrier discharge plasma and cancer cells for oxidative stress-mediated immunogenic cell death. We assessed changes to the intracellular oxidative environment after plasma treatment and correlated it to emission of two danger signals: surface-exposed calreticulin and secreted adenosine triphosphate. Plasma-generated reactive oxygen and charged species were recognized as the major effectors of immunogenic cell death. Chemical attenuators of intracellular reactive oxygen species successfully abrogated oxidative stress following plasma treatment and modulated the emission of surface-exposed calreticulin. Secreted danger signals from cells undergoing immunogenic death enhanced the anti-tumor activity of macrophages. This study demonstrated that plasma triggers immunogenic cell death through oxidative stress pathways and highlights its potential development for cancer immunotherapy. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000404113900073 | Publication Date | 2017-05-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1422-0067; 1661-6596 | 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:155654 | Serial | 8292 | ||
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| Author | Bengtson, C.; Bogaerts, A. | ||||
| Title | The Quest to Quantify Selective and Synergistic Effects of Plasma for Cancer Treatment: Insights from Mathematical Modeling | Type | A1 Journal article | ||
| Year | 2021 | Publication | International Journal Of Molecular Sciences | Abbreviated Journal | Int J Mol Sci |
| Volume | 22 | Issue | 9 | Pages | 5033 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cold atmospheric plasma (CAP) and plasma-treated liquids (PTLs) have recently become a promising option for cancer treatment, but the underlying mechanisms of the anti-cancer effect are still to a large extent unknown. Although hydrogen peroxide () has been recognized as the major anti-cancer agent of PTL and may enable selectivity in a certain concentration regime, the co-existence of nitrite can create a synergistic effect. We develop a mathematical model to describe the key species and features of the cellular response toward PTL. From the numerical solutions, we define a number of dependent variables, which represent feasible measures to quantify cell susceptibility in terms of the membrane diffusion rate constant and the intracellular catalase concentration. For each of these dependent variables, we investigate the regimes of selective versus non-selective, and of synergistic versus non-synergistic effect to evaluate their potential role as a measure of cell susceptibility. Our results suggest that the maximal intracellular concentration, which in the selective regime is almost four times greater for the most susceptible cells compared to the most resistant cells, could be used to quantify the cell susceptibility toward exogenous . We believe our theoretical approach brings novelty to the field of plasma oncology, and more broadly, to the field of redox biology, by proposing new ways to quantify the selective and synergistic anti-cancer effect of PTL in terms of inherent cell features. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000650366900001 | Publication Date | 2021-05-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1422-0067 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.226 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.226 | |||
| Call Number | PLASMANT @ plasmant @c:irua:178123 | Serial | 6757 | ||
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| Author | Privat-Maldonado, A.; Verloy, R.; Cardenas Delahoz, E.; Lin, A.; Vanlanduit, S.; Smits, E.; Bogaerts, A. | ||||
| Title | Cold Atmospheric Plasma Does Not Affect Stellate Cells Phenotype in Pancreatic Cancer Tissue in Ovo | Type | A1 Journal article | ||
| Year | 2022 | Publication | International Journal Of Molecular Sciences | Abbreviated Journal | Int J Mol Sci |
| Volume | 23 | Issue | 4 | Pages | 1954 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) | ||||
| Abstract | Pancreatic ductal adenocarcinoma (PDAC) is a challenging neoplastic disease, mainly due to the development of resistance to radio- and chemotherapy. Cold atmospheric plasma (CAP) is an alternative technology that can eliminate cancer cells through oxidative damage, as shown in vitro, in ovo, and in vivo. However, how CAP affects the pancreatic stellate cells (PSCs), key players in the invasion and metastasis of PDAC, is poorly understood. This study aims to determine the effect of an anti-PDAC CAP treatment on PSCs tissue developed in ovo using mono- and co-cultures of RLT-PSC (PSCs) and Mia PaCa-2 cells (PDAC). We measured tissue reduction upon CAP treatment and mRNA expression of PSC activation markers and extracellular matrix (ECM) remodelling factors via qRT-PCR. Protein expression of selected markers was confirmed via immunohistochemistry. CAP inhibited growth in Mia PaCa-2 and co-cultured tissue, but its effectiveness was reduced in the latter, which correlates with reduced ki67 levels. CAP did not alter the mRNA expression of PSC activation and ECM remodelling markers. No changes in MMP2 and MMP9 expression were observed in RLT-PSCs, but small changes were observed in Mia PaCa-2 cells. Our findings support the ability of CAP to eliminate PDAC cells, without altering the PSCs. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000763630900001 | Publication Date | 2022-02-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
1422-0067 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.6 | Times cited | Open Access | OpenAccess | |
| Notes | The authors would like to thank Hanne Verswyvel for her support with sample collection from the in ovo model and Peter Ponsaerts for providing the facilities for the microscopy studies. | Approved | Most recent IF: 5.6 | ||
| Call Number | PLASMANT @ plasmant @c:irua:187155 | Serial | 7049 | ||
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| Author | Ignatova, V.A.; van Vaeck, L.; Gijbels, R.; Adams, F. | ||||
| Title | Molecular speciation of inorganic mixtures by Fourier transform laser microprobe mass sepctrometry | Type | A1 Journal article | ||
| Year | 2003 | Publication | International journal of mass spectrometry | Abbreviated Journal | Int J Mass Spectrom |
| Volume | 225 | Issue | Pages | 213-224 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000181179500002 | Publication Date | 2003-02-17 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN |
1387-3806; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.702 | Times cited | 9 | Open Access | |
| Notes | Approved | Most recent IF: 1.702; 2003 IF: 2.361 | |||
| Call Number | UA @ lucian @ c:irua:41595 | Serial | 2183 | ||
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| Author | Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. | ||||
| Title | First-principles study of strained 2D MoS2 | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physica. E: Low-dimensional systems and nanostructures | Abbreviated Journal | Physica E |
| Volume | 56 | Issue | Pages | 416-421 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved. | ||||
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| Publisher | North-Holland | Place of Publication | Amsterdam | Editor | |
| Language | Wos | 000330815800070 | Publication Date | 2012-08-08 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN |
1386-9477; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.221 | Times cited | 72 | Open Access | |
| Notes | Approved | Most recent IF: 2.221; 2014 IF: 2.000 | |||
| Call Number | UA @ lucian @ c:irua:115761 | Serial | 1220 | ||
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