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“The role of UV photolysis and molecular transport in the generation of reactive species in a tissue model with a cold atmospheric pressure plasma jet”. Ghimire B, Szili EJ, Lamichhane P, Short RD, Lim JS, Attri P, Masur K, Weltmann K-D, Hong S-H, Choi EH, Applied physics letters 114, 093701 (2019). http://doi.org/10.1063/1.5086522
Abstract: Cold atmospheric pressure plasma jets (plasma) operated in ambient air provide a rich source of reactive oxygen and nitrogen species (RONS), which are known to influence biological processes important in disease. In the plasma treatment of diseased tissue such as subcutaneous cancer tumors, plasma RONS need to first traverse an interface between the plasma-skin surface and second be transported to millimeter depths in order to reach deep-seated diseased cells. However, the mechanisms in the plasma generation of RONS within soft tissues are not understood. In this study, we track the plasma jet delivery of RONS into a tissue model target and we delineate two processes: through target delivery of RONS generated (primarily) in the plasma jet and in situ RONS generation by UV photolysis within the target. We demonstrate that UV photolysis promotes the rapid generation of RONS in the tissue model target’s surface after which the RONS are transported to millimeter depths via a slower molecular process. Our results imply that the flux of UV photons from plasma jets is important for delivering RONS through seemingly impenetrable barriers such as skin. The findings have implications not only in treatments of living tissues but also in the functionalization of soft hydrated biomaterials such as hydrogels and extracellular matrix derived tissue scaffolds.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 12
DOI: 10.1063/1.5086522
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“Risk Assessment of kINPen Plasma Treatment of Four Human Pancreatic Cancer Cell Lines with Respect to Metastasis”. Bekeschus S, Freund E, Spadola C, Privat-Maldonado A, Hackbarth C, Bogaerts A, Schmidt A, Wende K, Weltmann K-D, von Woedtke T, Heidecke C-D, Partecke L-I, Käding A, Cancers 11, 1237 (2019). http://doi.org/10.3390/cancers11091237
Abstract: Cold physical plasma has limited tumor growth in many preclinical models and is, therefore, suggested as a putative therapeutic option against cancer. Yet, studies investigating the cells’ metastatic behavior following plasma treatment are scarce, although being of prime importance to evaluate the safety of this technology. Therefore, we investigated four human pancreatic cancer cell lines for their metastatic behavior in vitro and in chicken embryos (in ovo). Pancreatic cancer was chosen as it is particularly metastatic to the peritoneum and systemically, which is most predictive for outcome. In vitro, treatment with the kINPen plasma jet reduced pancreatic cancer cell activity and viability, along with unchanged or decreased motility. Additionally, the expression of adhesion markers relevant for metastasis was down-regulated, except for increased CD49d. Analysis of 3D tumor spheroid outgrowth showed a lack of plasma-spurred metastatic behavior. Finally, analysis of tumor tissue grown on chicken embryos validated the absence of an increase of metabolically active cells physically or chemically detached with plasma treatment. We conclude that plasma treatment is a safe and promising therapeutic option and that it does not promote metastatic behavior in pancreatic cancer cells in vitro and in ovo.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 4
DOI: 10.3390/cancers11091237
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“Influence of Cell Type and Culture Medium on Determining Cancer Selectivity of Cold Atmospheric Plasma Treatment”. Biscop, Lin, Boxem, Loenhout, Backer, Deben, Dewilde, Smits, Bogaerts, Cancers 11, 1287 (2019). http://doi.org/10.3390/cancers11091287
Abstract: Increasing the selectivity of cancer treatments is attractive, as it has the potential to reduce side-effects of therapy. Cold atmospheric plasma (CAP) is a novel cancer treatment that disrupts the intracellular oxidative balance. Several reports claim CAP treatment to be selective, but retrospective analysis of these studies revealed discrepancies in several biological factors and culturing methods. Before CAP can be conclusively stated as a selective cancer treatment, the importance of these factors must be investigated. In this study, we evaluated the influence of the cell type, cancer type, and cell culture medium on direct and indirect CAP treatment. Comparison of cancerous cells with their non-cancerous counterparts was performed under standardized conditions to determine selectivity of treatment. Analysis of seven human cell lines (cancerous: A549, U87, A375, and Malme-3M; non-cancerous: BEAS-2B, HA, and HEMa) and five different cell culture media (DMEM, RPMI1640, AM, BEGM, and DCBM) revealed that the tested parameters strongly influence indirect CAP treatment, while direct treatment was less affected. Taken together, the results of our study demonstrate that cell type, cancer type, and culturing medium must be taken into account before selectivity of CAP treatment can be claimed and overlooking these parameters can easily result in inaccurate conclusions of selectivity.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
Times cited: 9
DOI: 10.3390/cancers11091287
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“Plasma in Cancer Treatment”. Privat-Maldonado A, Bogaerts A, Cancers 12, 2617 (2020). http://doi.org/10.3390/cancers12092617
Abstract: Cancer is the second leading cause of death worldwide, and while science has advanced significantly to improve the treatment outcome and quality of life in cancer patients, there are still many issues with the current therapies, such as toxicity and the development of resistance to treatment [...]
Keywords: Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.3390/cancers12092617
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“The effect of H2O on the vibrational populations of CO2in a CO2/H2O microwave plasma: a kinetic modelling investigation”. Verheyen C, Silva T, Guerra V, Bogaerts A, Plasma Sources Science &, Technology 29, 095009 (2020). http://doi.org/10.1088/1361-6595/aba1c8
Abstract: Plasma has been studied for several years to convert CO2 into value-added products. If CO2 could be converted in the presence of H2O as a cheap H-source for making syngas and oxygenates, it would mimic natural photosynthesis. However, CO2/H2O plasmas have not yet been extensively studied, not by experiments, and certainly not computationally. Therefore, we present here a kinetic modelling study to obtain a greater understanding of the vibrational kinetics of a CO2/H2O microwave plasma. For this purpose, we first created an electron impact cross section set for H2O, using a swarm-derived method. We added the new cross section set and CO2/H2O-related chemistry to a pure CO2 model. While it was expected that H2O addition mainly causes quenching of the CO2 asymmetric mode vibrational levels due to the additional CO2/H2O vibrational-translational relaxation, our model shows that the modifications in the vibrational kinetics are mainly induced by the strong electron dissociative attachment to H2O molecules, causing a reduction in electron density, and the corresponding changes in the input of energy into the CO2 vibrational levels by electron impact processes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.8
DOI: 10.1088/1361-6595/aba1c8
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“The Quest to Quantify Selective and Synergistic Effects of Plasma for Cancer Treatment: Insights from Mathematical Modeling”. Bengtson C, Bogaerts A, International Journal Of Molecular Sciences 22, 5033 (2021). http://doi.org/10.3390/ijms22095033
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.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.226
DOI: 10.3390/ijms22095033
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“Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review”. Pietanza LD, Guaitella O, Aquilanti V, Armenise I, Bogaerts A, Capitelli M, Colonna G, Guerra V, Engeln R, Kustova E, Lombardi A, Palazzetti F, Silva T, European Physical Journal D 75, 237 (2021). http://doi.org/10.1140/epjd/s10053-021-00226-0
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.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 1.288
DOI: 10.1140/epjd/s10053-021-00226-0
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“The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions”. Tennyson J, Mohr S, Hanicinec M, Dzarasova A, Smith C, Waddington S, Liu B, Alves LL, Bartschat K, Bogaerts A, Engelmann SU, Gans T, Gibson AR, Hamaguchi S, Hamilton KR, Hill C, O’Connell D, Rauf S, van ’t Veer K, Zatsarinny O, Plasma Sources Science &, Technology 31, 095020 (2022). http://doi.org/10.1088/1361-6595/ac907e
Abstract: The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O<sub>2</sub>, Ar/NF<sub>3</sub>, Ar/NF<sub>3</sub>/O<sub>2</sub>, and He/H<sub>2</sub>O/O<sub>2</sub>chemistries, and plans for the future are presented.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.8
DOI: 10.1088/1361-6595/ac907e
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“Plasma‐treated liquids in medicine: Let's get chemical”. Tampieri F, Gorbanev Y, Sardella E, Plasma Processes and Polymers 20, e2300077 (2023). http://doi.org/10.1002/ppap.202300077
Abstract: Fundamental and applied research on plasma‐treated liquids for biomedical applications was boosted in the last few years, dictated by their advantages with respect to direct treatments. However, often, the lack of consistent analysis at a molecular level of these liquids, and of the processes used to produce them, have raised doubts of their usefulness in the clinic. The aim of this article is to critically discuss some basic aspects related to the use of plasma‐treated liquids in medicine, with a focus on their chemical composition. We analyze the main liquids used in the field, how they are affected by non‐thermal plasmas, and the possibility to replicate them without plasma treatment.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 3.5
DOI: 10.1002/ppap.202300077
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“Effects of Nitro-Oxidative Stress on Biomolecules: Part 1—Non-Reactive Molecular Dynamics Simulations”. Ghasemitarei M, Ghorbi T, Yusupov M, Zhang Y, Zhao T, Shali P, Bogaerts A, Biomolecules 13, 1371 (2023). http://doi.org/10.3390/biom13091371
Abstract: Plasma medicine, or the biomedical application of cold atmospheric plasma (CAP), is an expanding field within plasma research. CAP has demonstrated remarkable versatility in diverse biological applications, including cancer treatment, wound healing, microorganism inactivation, and skin disease therapy. However, the precise mechanisms underlying the effects of CAP remain incompletely understood. The therapeutic effects of CAP are largely attributed to the generation of reactive oxygen and nitrogen species (RONS), which play a crucial role in the biological responses induced by CAP. Specifically, RONS produced during CAP treatment have the ability to chemically modify cell membranes and membrane proteins, causing nitro-oxidative stress, thereby leading to changes in membrane permeability and disruption of cellular processes. To gain atomic-level insights into these interactions, non-reactive molecular dynamics (MD) simulations have emerged as a valuable tool. These simulations facilitate the examination of larger-scale system dynamics, including protein-protein and protein-membrane interactions. In this comprehensive review, we focus on the applications of non-reactive MD simulations in studying the effects of CAP on cellular components and interactions at the atomic level, providing a detailed overview of the potential of CAP in medicine. We also review the results of other MD studies that are not related to plasma medicine but explore the effects of nitro-oxidative stress on cellular components and are therefore important for a broader understanding of the underlying processes.
Keywords: A1 Journal Article; plasma medicine; reactive oxygen and; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
DOI: 10.3390/biom13091371
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“Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces”. Gerrits N, Jackson B, Bogaerts A, The Journal of Physical Chemistry Letters 15, 2566 (2024). http://doi.org/10.1021/acs.jpclett.3c03408
Abstract: Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 5.7
DOI: 10.1021/acs.jpclett.3c03408
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“Plasma-catalytic one-step steam reforming of CH₄, to CH₃OH and H₂, promoted by oligomerized [Cu-O-Cu] species on zeolites”. 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, Green chemistry : cutting-edge research for a greener sustainable future 26, 5150 (2024). http://doi.org/10.1039/D4GC00265B
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.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 9.8
DOI: 10.1039/D4GC00265B
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“Ion Clouds in the Inductively Coupled Plasma Torch: A Closer Look through Computations”. Aghaei M, Lindner H, Bogaerts A, Analytical chemistry 88, 8005 (2016). http://doi.org/10.1021/acs.analchem.6b01189
Abstract: We have computationally investigated the introduction of copper elemental particles in an inductively coupled plasma torch connected to a sampling cone, including for the first time the ionization of the sample. The sample is inserted as liquid particles, which are followed inside the entire torch, i.e., from the injector inlet up to the ionization and reaching the sampler. The spatial position of the ion clouds inside the torch as well as detailed information on the copper species fluxes at the position of the sampler orifice and the exhausts of the torch are provided. The effect of on- and off-axis injection is studied. We clearly show that the ion clouds of on-axis injected material are located closer to the sampler with less radial diffusion. This guarantees a higher transport efficiency through the sampler cone. Moreover, our model reveals the optimum ranges of applied power and flow rates, which ensure the proper position of ion clouds inside the torch, i.e., close enough to the sampler to increase the fraction that can enter the mass spectrometer and with minimum loss of material toward the exhausts as well as a sufficiently high plasma temperature for efficient ionization.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 9
DOI: 10.1021/acs.analchem.6b01189
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“Statistical grouping and controlling factors of dissolved trace elements in a surface water system”. Vandelannoote R, Blommaert W, Van 't dack L, Gijbels R, van Grieken R, Environmental technology letters 4, 363 (1983). http://doi.org/10.1080/09593338309384219
Abstract: Sensitive multi‐element analytical techniques were applied to determine 24 dissolved trace components in 25 different water samples from a 10 km2 zone in Brittany, France. Correspondence factor and multiple regression analyses showed that the elements considered are influenced mainly by the presence of: Fe‐Mn oxide accumulations, a local poly‐metallic sulfide mineralization, and non‐mineralized host rocks, agricultural activity and abundant organic material in local swamps. Via these numerical techniques the location of the poly‐metallic ore body can be derived from the data set.
Keywords: A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Times cited: 1
DOI: 10.1080/09593338309384219
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“Carbon dioxide splitting in a dielectric barrier discharge plasma : a combined experimental and computational study”. Aerts R, Somers W, Bogaerts A, Chemsuschem 8, 702 (2015). http://doi.org/10.1002/cssc.201402818
Abstract: Plasma technology is gaining increasing interest for the splitting of CO2 into CO and O2. We have performed experiments to study this process in a dielectric barrier discharge (DBD) plasma with a wide range of parameters. The frequency and dielectric material did not affect the CO2 conversion and energy efficiency, but the discharge gap can have a considerable effect. The specific energy input has the most important effect on the CO2 conversion and energy efficiency. We have also presented a plasma chemistry model for CO2 splitting, which shows reasonable agreement with the experimental conversion and energy efficiency. This model is used to elucidate the critical reactions that are mostly responsible for the CO2 conversion. Finally, we have compared our results with other CO2 splitting techniques and we identified the limitations as well as the benefits and future possibilities in terms of modifications of DBD plasmas for greenhouse gas conversion in general.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.226
Times cited: 131
DOI: 10.1002/cssc.201402818
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“Computer simulations of a dielectric barrier discharge used for analytical spectrometry”. Martens T, Bogaerts A, Brok W, van Dijk J, Analytical and bioanalytical chemistry 388, 1583 (2007). http://doi.org/10.1007/s00216-007-1269-0
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.431
Times cited: 28
DOI: 10.1007/s00216-007-1269-0
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“Electronic properties of two-dimensional hexagonal germanium”. Houssa M, Pourtois G, Afanas'ev VV, Stesmans A, Applied physics letters 96, 082111 (2010). http://doi.org/10.1063/1.3332588
Abstract: The electronic properties of two-dimensional hexagonal germanium, so called germanene, are investigated using first-principles simulations. Consistent with previous reports, the surface is predicted to have a poor metallic behavior, i.e., being metallic with a low density of states at the Fermi level. It is found that biaxial compressively strained germanene is a gapless semiconductor with linear energy dispersions near the K pointslike graphene. The calculated Fermi velocity of germanene is almost independent of the strain and is about 1.7×10<sup>6</sup> m/s, quite comparable to the value in graphene.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 86
DOI: 10.1063/1.3332588
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“Laser-induced plasmas from the ablation of metallic targets: the problem of the onset temperature, and insights on the expansion dynamics”. Bleiner D, Bogaerts A, Belloni F, Nassisi V, Journal of applied physics 101, 083301 (2007). http://doi.org/10.1063/1.2721410
Abstract: Laser-induced plasmas are transient systems rapidly aging in few nanoseconds of evolution. Time-of-flight spectrometry allowed studying initial plasma characteristics based on frozen translational degrees of freedom, hence overcoming intrinsic limitations of optical spectroscopy. Experimental ion velocity distributions were reconstructed as developed during the longitudinal plasma expansion. The obtained onset plasma temperatures are in the range of similar to 18-45 eV depending on the ablated metals. Also the ion angular spreads were found to be a function of ablated metal, e.g., the narrowest for Fe, the broadest for Al, due to different collisional coupling in the plasma population. (c) 2007 American Institute of Physics.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 31
DOI: 10.1063/1.2721410
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“Matrix-enhanced secondary ion mass spectrometry: the influence of MALDI matrices on molecular ion yields of thin organic films”. Adriaensen L, Vangaever F, Lenaerts J, Gijbels R, Rapid communications in mass spectrometry 19, 1017 (2005). http://doi.org/10.1002/rcm.1881
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.998
Times cited: 24
DOI: 10.1002/rcm.1881
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“Metal and composite nanocluster precipitate formation in silicon dioxide implanted with Sb+ ions”. Ignatova VA, Lebedev OI, Watjen U, van Vaeck L, van Landuyt J, Gijbels R, Adams F, Journal of applied physics 92, 4336 (2002). http://doi.org/10.1063/1.1508425
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 5
DOI: 10.1063/1.1508425
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“Modeling adatom surface processes during crystal growth: a new implementation of the Metropolis Monte Carlo algorithm”. Eckert M, Neyts E, Bogaerts A, CrystEngComm 11, 1597 (2009). http://doi.org/10.1039/b822973m
Abstract: In this paper, a new implementation of the Metropolis Monte Carlo (MMC) algorithm is presented. When combining the MMC model with a molecular dynamics (MD) code, crystal growth by plasma-enhanced chemical vapor deposition can be simulated. As the MD part simulates impacts of growth species onto the surface on a time scale of picoseconds, the MMC algorithm simulates the slower adatom surface processes. The implementation includes a criterion for the selection of atoms that are allowed to be displaced during the simulation, and a criterion of after how many MMC cycles the simulation is stopped. We performed combined MD-MMC simulations for hydrocarbon species that are important for the growth of ultrananocrystalline diamond (UNCD) films at partially hydrogenated diamond surfaces, since this implementation is part of a study of the growth mechanisms of (ultra)nanocrystalline diamond films. Exemplary for adatom arrangements during the growth of UNCD, the adatom surface behavior of C and C2H2 at diamond (111)1 × 1, C and C4H2 at diamond (111)1 × 1 and C3 at diamond (100)2 × 1 has been investigated. For all cases, the diamond crystal structure is pursued under the influence of MMC simulation. Additional longer time-scale MD simulations put forward very similar structures, verifying the MMC algorithm. Nevertheless, the MMC simulation time is typically one order of magnitude shorter than the MD simulation time.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.474
Times cited: 15
DOI: 10.1039/b822973m
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“Numerical investigation of SiO2 coating deposition in wafer processing reactors with SiCl4/O2/Ar inductively coupled plasmas”. Tinck S, De Schepper P, Bogaerts A, Plasma processes and polymers 10, 714 (2013). http://doi.org/10.1002/ppap.201300005
Abstract: Simulations and experiments are performed to obtain a better insight in the plasma enhanced chemical vapor deposition process of SiO2 by SiCl4/O2/Ar plasmas for introducing a SiO2-like coating in wafer processing reactors. Reaction sets describing the plasma and surface chemistry of the SiCl4/O2/Ar mixture are presented. Typical calculation results include the bulk plasma characteristics, i.e., electrical properties, species densities, and information on important production and loss processes, as well as the chemical composition of the deposited coating, and the thickness uniformity of the film on all reactor surfaces. The film deposition characteristics, and the trends for varying discharge conditions, are explained based on the plasma behavior, as calculated by the model.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 3
DOI: 10.1002/ppap.201300005
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“Role of Ar2+ and Ar+2 ions in a direct current argon glow discharge: a numerical description”. Bogaerts A, Gijbels R, Journal of applied physics 86, 4124 (1999). http://doi.org/10.1063/1.371337
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 50
DOI: 10.1063/1.371337
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“Spatial behavior of energy relaxation of electrons in capacitively coupled discharges: comparison between Ar and SiH4”. Yan M, Bogaerts A, Gijbels R, Goedheer WJ, Journal of applied physics 87, 3628 (2000). http://doi.org/10.1063/1.372392
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 14
DOI: 10.1063/1.372392
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“Structural and analytical characterization of Ag(Br,I) nanocrystals by cryo-AEM techniques”. Oleshko VP, van Daele A, Gijbels RH, Jacob WA, Journal of nanostructured materials 10, 1225 (1998). http://doi.org/10.1016/S0965-9773(99)00003-3
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 5
DOI: 10.1016/S0965-9773(99)00003-3
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“Toward an understanding of the electric field-induced electrostatic doping in van der Waals heterostructures : a first-principles study”. Lu AKA, Houssa M, Radu IP, Pourtois G, ACS applied materials and interfaces 9, 7725 (2017). http://doi.org/10.1021/ACSAMI.6B14722
Abstract: Since the discovery of graphene, a broad range of two-dimensional (2D) materials has captured the attention of the scientific communities. Materials, such as hexagonal boron nitride (hBN) and the transition metal dichalcogenides (TMDs) family, have shown promising semiconducting and insulating properties that are very appealing for the semiconductor industry. Recently, the possibility of taking advantage of the properties of 2D-based heterostructures has been investigated for low-power nanoelectronic applications. In this work, we aim at evaluating the relation between the nature of the materials used in such heterostructures and the amplitude of the layer-to-layer charge transfer induced by an external electric field, as is typically present in nanoelectronic gated devices. A broad range of combinations of TMDs, graphene, and hBN has been investigated using density functional theory. Our results show that the electric field induced charge transfer strongly depends on the nature of the 2D materials used in the van der Waals heterostructures and to a lesser extent on the relative orientation of the materials in the structure. Our findings contribute to the building of the fundamental understanding required to engineer electrostatically the doping of 2D materials and to establish the factors that drive the charge transfer mechanisms in electron tunneling-based devices. These are key ingredients for the development of 2D -based nanoelectronic devices.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.504
Times cited: 10
DOI: 10.1021/ACSAMI.6B14722
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“Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study”. Yadav DK, Kumar S, Saloni, Misra S, Yadav L, Teli M, Sharma P, Chaudhary S, Kumar N, Choi EH, Kim HS, Kim M-hyun, Scientific reports 8, 4777 (2018). http://doi.org/10.1038/S41598-018-22972-9
Abstract: SIRT6 and COX-2 are oncogenes target that promote the expression of proinflammatory and pro-survival proteins through a signaling pathway, which leads to increased survival and proliferation of tumor cells. However, COX-2 also suppresses skin tumorigenesis and their relationship with SIRT6, making it an interesting target for the discovery of drugs with anti-inflammatory and anti-cancer properties. Herein, we studied the interaction of thieno[3,2-c] pyran analogs and RONS species with SIRT6 and COX-2 through the use of molecular docking and molecular dynamic simulations. Molecular docking studies revealed the importance of hydrophobic and hydrophilic amino acid residues for the stability. The molecular dynamics study examined conformational changes in the enzymes caused by the binding of the substrates and how those changes affected the stability of the protein-drug complex. The average RMSD values of the backbone atoms in compounds 6 and 10 were calculated from 1000 ps to 10000 ps and were found to be 0.13 nm for both compounds. Similarly, the radius of gyration values for compounds 6 and 10 were found to be 1.87 +/- 0.03 nm and 1.86 +/- 0.02 nm, respectively. The work presented here, will be of great help in lead identification and optimization for early drug discovery.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.259
Times cited: 10
DOI: 10.1038/S41598-018-22972-9
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“Impact of plasma oxidation on structural features of human epidermal growth factor”. Yusupov M, Lackmann J-W, Razzokov J, Kumar S, Stapelmann K, Bogaerts A, Plasma processes and polymers 15, 1800022 (2018). http://doi.org/10.1002/ppap.201800022
Abstract: We perform computer simulations supported by experiments to investigate the oxidation of an important signaling protein, that is, human epidermal growth factor (hEGF), caused by cold atmospheric plasma (CAP) treatment. Specifically, we study the conformational changes of hEGF with different degrees of oxidation, to mimic short and long CAP treatment times. Our results indicate that the oxidized structures become more flexible, due to their conformational changes and breakage of the disulfide bonds, especially at higher oxidation degrees. MM/GBSA calculations reveal that an increasing oxidation level leads to a lower binding free energy of hEGF with its receptor. These results help to understand the fundamentals of the use of CAP for wound healing versus cancer treatment at short and longer treatment times.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 7
DOI: 10.1002/ppap.201800022
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“Numerical simulation on particle density and reaction pathways in methane needle-plane discharge plasma at atmospheric pressure”. Yue-Feng Z, Chao W, Wang W-Z, Li L, Hao S, Tao S, Jie P, Wuli xuebao 67, 085202 (2018). http://doi.org/10.7498/APS.67.20172192
Abstract: Methane needle-plane discharge has practical application prospect and scientific research significance since methane conversion heavy oil hydrogenation is formed by coupling methane needle-plane discharge with heavy oil hydrogenation, which can achieve high-efficient heavy oil hydrogenation and increase the yields of high value-added light olefins. In this paper, a two-dimensional fluid model is built up for numerically simulating the methane needle-plane discharge plasma at atmospheric pressure. Spatial and axial distributions of electric intensity, electron temperature and particle densities are obtained. Reaction yields are summarized and crucial pathways to produce various kinds of charged and neutral particles are found out. Simulation results indicate that axial evolutions of CH3+ and CH4+ densities, electric intensity and electron temperature are similar and closely related. The CH5+ and C2H5+ densities first increase and then decrease along the axial direction. The CH3 and H densities have nearly identical spatial and axial distributions. Particle density distributions of CH2, C2H4 and C2H5 are obviously different in the area near the cathode but comparatively resemblant in the positive column region. The CH3+ and CH4+ are produced by electron impact ionizations between electrons and CH4. The CH5+ and C2H5+ are respectively generated by molecular impact dissociations between CH3+ and CH4 and between CH4+ and CH4. Electron impact decomposition between electrons and CH4 is a dominated reaction to produce CH3, CH2, CH and H. The reactions between CH2 and CH4 and between electrons and C2H4 are critical pathways to produce C2H4 and C2H2, respectively. In addition, the yields of electron impact decomposition reactions between electrons and CH4 and reactions between CH2 and CH4 account for 52.15% and 47.85% of total yields of H-2 respectively.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 0.624
DOI: 10.7498/APS.67.20172192
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“Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research?”.Gorbanev Y, Van der Paal J, Van Boxem W, Dewilde S, Bogaerts A, Physical chemistry, chemical physics 21, 4117 (2019). http://doi.org/10.1039/C8CP07550F
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.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 4
DOI: 10.1039/C8CP07550F
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