“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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“Plasma catalysis in ammonia production and decomposition: Use it, or lose it?”.Gorbanev Y, Fedirchyk I, Bogaerts A, Current Opinion in Green and Sustainable Chemistry 47, 100916 (2024). http://doi.org/10.1016/j.cogsc.2024.100916
Abstract: The combination of plasma with catalysis for the synthesis and decomposition of NH3 is an attractive route to the production of carbon-neutral fertiliser and energy carriers and its conversion into H2. Recent years have seen fast developments in the field of plasma-catalytic NH3 life cycle. This work summarises the most recent advances in plasma-catalytic and related NH3-focussed processes, identifies some of the most important discoveries, and addresses plausible strategies for future developments in plasma-based NH3 technology.
Keywords: A1 Journal Article; Plasma Nitrogen fixation Ammonia Plasma catalysis Production and decomposition; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 9.3
DOI: 10.1016/j.cogsc.2024.100916
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“Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species”. Neyts E, Bogaerts A, Gijbels R, Benedikt J, van den Sanden MCM, Diamond and related materials 13, 1873 (2004). http://doi.org/10.1016/j.diamond.2004.05.011
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.561
Times cited: 53
DOI: 10.1016/j.diamond.2004.05.011
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“Monte Carlo method for simulations of adsorbed atom diffusion on a surface”. Liu YH, Neyts E, Bogaerts A, Diamond and related materials 15, 1629 (2006). http://doi.org/10.1016/j.diamond.2006.01.012
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.561
Times cited: 5
DOI: 10.1016/j.diamond.2006.01.012
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“Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study”. Neyts E, Tacq M, Bogaerts A, Diamond and related materials 15, 1663 (2006). http://doi.org/10.1016/j.diamond.2006.02.003
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.561
Times cited: 18
DOI: 10.1016/j.diamond.2006.02.003
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“Sustainability analysis of methane-to-hydrogen-to-ammonia conversion by integration of high-temperature plasma and non-thermal plasma processes”. Osorio-Tejada J, van't Veer K, Long NVD, Tran NN, Fulcheri L, Patil BS, Bogaerts A, Hessel V, Energy Conversion And Management 269, 116095 (2022). http://doi.org/10.1016/j.enconman.2022.116095
Abstract: The Covid era has made us aware of the need for resilient, self-sufficient, and local production. We are likely willing to pay an extra price for that quality. Ammonia (NH3) synthesis accounts for 2 % of global energy production and is an important point of attention for the development of green energy technologies. Therefore, we propose a thermally integrated process for H2 production and NH3 synthesis using plasma technology, and we evaluate its techno-economic performance and CO2 footprint by life cycle assessment (LCA). The key is to integrate energy-wise a high-temperature plasma (HTP) process, with a (low-temperature) non-thermal plasma (NTP) process and to envision their joint economic potential. This particularly means raising the temperature of the NTP process, which is typically below 100 ◦ C, taking advantage of the heat released from the HTP process. For that purpose, we proposed the integrated process and conducted chemical kinetics simulations in the NTP section to determine the thermodynamically feasible operating window of this novel combined plasma process. The results suggest that an NH3 yield of 2.2 mol% can be attained at 302 ◦ C at an energy yield of 1.1 g NH3/kWh. Cost calculations show that the economic performance is far from commercial, mainly because of the too low energy yield of the NTP process. However, when we base our costs on the best literature value and plausible future scenarios for the NTP energy yield, we reach a cost prediction below 452 $/tonne NH3, which is competitive with conventional small-scale Haber-Bosch NH3 synthesis for distributed production. In addition, we demonstrate that biogas can be used as feed, thus allowing the proposed integrated reactor concept to be part of a biogas-to-ammonia circular concept. Moreover, by LCA we demonstrate the environmental benefits of the proposed plant, which could cut by half the carbon emissions when supplied by photovoltaic electricity, and even invert the carbon balance when supplied by wind power due to the avoided emissions of the carbon black credits.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 10.4
DOI: 10.1016/j.enconman.2022.116095
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“CO2conversion in a dielectric barrier discharge plasma: N2in the mix as a helping hand or problematic impurity?”.Snoeckx R, Heijkers S, Van Wesenbeeck K, Lenaerts S, Bogaerts A, Energy &, environmental science 9, 999 (2016). http://doi.org/10.1039/C5EE03304G
Abstract: Carbon dioxide conversion and utilization has gained significant interest over the years. A novel gas conversion technique with great potential in this area is plasma technology. A lot of research has already been performed, but mostly on pure gases. In reality, N2 will always be an important impurity in effluent
gases. Therefore, we performed an extensive combined experimental and computational study on the effect of N2 in the range of 1–98% on CO2 splitting in dielectric barrier discharge (DBD) plasma. The presence of up to 50% N2 in the mixture barely influences the effective (or overall) CO2 conversion and energy efficiency, because the N2 metastable molecules enhance the absolute CO2 conversion, and this compensates for the lower CO2 fraction in the mixture. Higher N2 fractions, however, cause a drop in the CO2 conversion and energy efficiency. Moreover, in the entire CO2/N2 mixing ratio, several harmful compounds, i.e., N2O and NOx compounds, are produced in the range of several 100 ppm. The reaction pathways for the formation of these compounds are explained based on a kinetic analysis, which allows proposing solutions on how to prevent the formation of these harmful compounds.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 29.518
Times cited: 68
DOI: 10.1039/C5EE03304G
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“From the Birkeland–Eyde process towards energy-efficient plasma-based NOXsynthesis: a techno-economic analysis”. Rouwenhorst KHR, Jardali F, Bogaerts A, Lefferts L, Energy &, Environmental Science 14, 2520 (2021). http://doi.org/10.1039/D0EE03763J
Abstract: Plasma-based NO<sub>X</sub>synthesis<italic>via</italic>the Birkeland–Eyde process was one of the first industrial nitrogen fixation methods. However, this technology never played a dominant role for nitrogen fixation, due to the invention of the Haber–Bosch process. Recently, nitrogen fixation by plasma technology has gained significant interest again, due to the emergence of low cost, renewable electricity. We first present a short historical background of plasma-based NO<sub>X</sub>synthesis. Thereafter, we discuss the reported performance for plasma-based NO<sub>X</sub>synthesis in various types of plasma reactors, along with the current understanding regarding the reaction mechanisms in the plasma phase, as well as on a catalytic surface. Finally, we benchmark the plasma-based NO<sub>X</sub>synthesis process with the electrolysis-based Haber–Bosch process combined with the Ostwald process, in terms of the investment cost and energy consumption. This analysis shows that the energy consumption for NO<sub>X</sub>synthesis with plasma technology is almost competitive with the commercial process with its current best value of 2.4 MJ mol N<sup>−1</sup>, which is required to decrease further to about 0.7 MJ mol N<sup>−1</sup>in order to become fully competitive. This may be accomplished through further plasma reactor optimization and effective plasma–catalyst coupling.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 29.518
DOI: 10.1039/D0EE03763J
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“Feasibility study of a small-scale fertilizer production facility based on plasma nitrogen fixation”. Manaigo F, Rouwenhorst K, Bogaerts A, Snyders R, Energy Conversion and Management 302, 118124 (2024). http://doi.org/10.1016/j.enconman.2024.118124
Keywords: A1 Journal Article; Plasma-based nitrogen fixation Haber-Bosch Feasibility study Fertilizer production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 10.4
DOI: 10.1016/j.enconman.2024.118124
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“Correction: From the Birkeland–Eyde process towards energy-efficient plasma-based NOXsynthesis: a techno-economic analysis”. Rouwenhorst KHR, Jardali F, Bogaerts A, Lefferts L, Energy &, Environmental Science 16, 6170 (2023). http://doi.org/10.1039/D3EE90066E
Abstract: Correction for ‘From the Birkeland–Eyde process towards energy-efficient plasma-based NO<sub><italic>X</italic></sub>synthesis: a techno-economic analysis’ by Kevin H. R. Rouwenhorst<italic>et al.</italic>,<italic>Energy Environ. Sci.</italic>, 2021,<bold>14</bold>, 2520–2534, https://doi.org/10.1039/D0EE03763J.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 32.5
DOI: 10.1039/D3EE90066E
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“Improving the Conversion and Energy Efficiency of Carbon Dioxide Splitting in a Zirconia-Packed Dielectric Barrier Discharge Reactor”. van Laer K, Bogaerts A, Energy technology 3, 1038 (2015). http://doi.org/10.1002/ente.201500127
Abstract: The use of plasma technology for CO2 splitting is gaining increasing interest, but one of the major obstacles to date for industrial implementation is the considerable energy cost. We demonstrate that the introduction of a packing of dielectric zirconia (ZrO2) beads into a dielectric barrier discharge (DBD) plasma reactor can enhance the CO2 conversion and energy efficiency up to a factor 1.9 and 2.2, respectively, compared to that in a normal (unpacked) DBD reactor. We obtained a maximum conversion of 42 % and a maximum energy efficiency of 9.6 %. However, it is the ability of the packing to almost double both the conversion and the energy efficiency simultaneously at certain input parameters that makes it very promising. The improved conversion and energy efficiency can be explained by the higher values of the local electric field and electron energy near the contact points of the beads and the lower breakdown voltage, demonstrated by 2 D fluid modeling.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.789
Times cited: 59
DOI: 10.1002/ente.201500127
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“Harvesting Renewable Energy for Carbon Dioxide Catalysis”. Navarrete A, Centi G, Bogaerts A, Mart?n?ngel, York A, Stefanidis GD, Energy technology 5, 796 (2017). http://doi.org/10.1002/ente.201600609
Abstract: The use of renewable energy (RE) to transform carbon dioxide into commodities (i.e., CO2 valorization) will pave the way towards a more sustainable economy in the coming years. But how can we efficiently use this energy (mostly available as electricity or solar light) to drive the necessary (catalytic) transformations? This paper presents a review of the technological advances in the transformation of carbon dioxide by means of RE. The socioeconomic implications and chemical basis of the transformation of carbon dioxide with RE are discussed. Then a general view of the use of RE to activate the (catalytic) transformations of carbon dioxide with microwaves, plasmas, and light is presented. The fundamental phenomena involved are introduced from a catalytic and reaction device perspective to present the advantages of this energy form as well as the inherent limitations of the present state-of-the-art. It is shown that efficient use of RE requires the redesign of current catalytic concepts. In this context, a new kind of reaction system, an energy-harvesting device, is proposed as a new conceptual approach for this endeavor. Finally, the challenges that lie ahead for the efficient and economical use of RE for carbon dioxide conversion are exposed.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.789
Times cited: 15
DOI: 10.1002/ente.201600609
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“Gas purification by nonthermal plasma : a case study of ethylene”. Aerts R, Tu X, Van Gaens W, Whitehead JC, Bogaerts A, Environmental science and technology 47, 6478 (2013). http://doi.org/10.1021/es400405c
Abstract: The destruction of ethylene in a dielectric barrier discharge plasma is investigated by the combination of kinetic modeling and experiments, as a case study for plasma-based gas purification. The influence of the specific energy deposition on the removal efficiency and the selectivity toward CO and CO2 is studied for different concentrations of ethylene. The model allows the identication of the destruction pathway in dry and humid air. The latter is found to be mainly initiated by metastable N2 molecules, but the further destruction steps are dominated by O atoms and OH radicals. Upon increasing air humidity, the removal efficiency drops by ±15% (from 85% to 70%), but the selectivity toward CO and CO2 stays more or less constant at 60% and 22%, respectively. Beside CO and CO2, we also identified acetylene, formaldehyde, and water as byproducts of the destruction process, with concentrations of 1606 ppm, 15033 ppm, and 185 ppm in humid air (with 20% RH), respectively. Finally, we investigated the byproducts generated by the humid air discharge itself, which are the greenhouse gases O3, N2O, and the toxic gas NO2.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.198
Times cited: 56
DOI: 10.1021/es400405c
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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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“Plasma-based conversion of CO2: current status and future challenges”. Bogaerts A, Kozak T, van Laer K, Snoeckx R, Faraday discussions 183, 217 (2015). http://doi.org/10.1039/c5fd00053j
Abstract: This paper discusses our recent results on plasma-based CO2 conversion, obtained by a combination of experiments and modeling, for a dielectric barrier discharge (DBD), a microwave plasma and a packed bed DBD reactor. The results illustrate that plasma technology is quite promising for CO2 conversion, but more research is needed to better understand the underlying mechanisms and to further improve the capabilities.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.588
Times cited: 89
DOI: 10.1039/c5fd00053j
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“Physical plasma-derived oxidants sensitize pancreatic cancer cells to ferroptotic cell death”. Kumar N, Perez-Novo C, Shaw P, Logie E, Privat-Maldonado A, Dewilde S, Smits E, Berghe WV, Bogaerts A, Free Radical Biology And Medicine 166, 187 (2021). http://doi.org/10.1016/j.freeradbiomed.2021.02.026
Abstract: Despite modern therapeutic advances, the survival prospects of pancreatic cancer patients remain poor, due to chemoresistance and dysregulated oncogenic kinase signaling networks. We applied a novel kinome activitymapping approach using biological peptide targets as phospho-sensors to identify vulnerable kinase dependencies for therapy sensitization by physical plasma. Ser/Thr-kinome specific activity changes were mapped upon induction of ferroptotic cell death in pancreatic tumor cells exposed to reactive oxygen and nitrogen species of plasma-treated water (PTW). This revealed a broad kinome activity response involving the CAMK, the AGC and CMGC family of kinases. This systems-level kinome network response supports stress adaptive switches between chemoresistant anti-oxidant responses of Kelch-like ECH-associated protein 1 (KEAP1)/Heme Oxygenase 1 (HMOX1) and ferroptotic cell death sensitization upon suppression of Nuclear factor (erythroid derived 2)-like 2 (NRF2) and Glutathione peroxidase 4 (GPX4). This is further supported by ex vivo experiments in the chicken chorioallantoic membrane assay, showing decreased GPX4 and Glutathione (GSH) expression as well as increased lipid peroxidation, along with suppressed BxPC-3 tumor growth in response to PTW. Taken all together, we demonstrate that plasma treated water-derived oxidants sensitize pancreatic cancer cells to ferroptotic cell death by targeting a NRF2-HMOX1-GPX4 specific kinase signaling network.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
Impact Factor: 5.606
DOI: 10.1016/j.freeradbiomed.2021.02.026
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“New developments and applications in GDMS”. Bogaerts A, Gijbels R, Fresenius' journal of analytical chemistry 364, 367 (1999). http://doi.org/10.1007/s002160051352
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 17
DOI: 10.1007/s002160051352
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“Recent trends in solids mass spectrometry: GDMS and other methods”. Gijbels R, Bogaerts A, Fresenius' journal of analytical chemistry 359, 326 (1997). http://doi.org/10.1007/s002160050581
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 5
DOI: 10.1007/s002160050581
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“Three-dimensional modeling of a direct current glow discharge in argon: is it better than one-dimensional modeling?”.Bogaerts A, Gijbels R, Fresenius' journal of analytical chemistry 359, 331 (1997). http://doi.org/10.1007/s002160050582
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 9
DOI: 10.1007/s002160050582
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“Plasma for cancer treatment: How can RONS penetrate through the cell membrane? Answers from computer modeling”. Bogaerts A, Yusupov M, Razzokov J, Van der Paal J, Frontiers of Chemical Science and Engineering (2019). http://doi.org/10.1007/s11705-018-1786-8
Abstract: Plasma is gaining increasing interest for cancer
treatment, but the underlying mechanisms are not yet fully
understood. Using computer simulations at the molecular
level, we try to gain better insight in how plasma-generated
reactive oxygen and nitrogen species (RONS) can
penetrate through the cell membrane. Specifically, we
compare the permeability of various (hydrophilic and
hydrophobic) RONS across both oxidized and nonoxidized cell membranes. We also study pore formation,
and how it is hampered by higher concentrations of
cholesterol in the cell membrane, and we illustrate the
much higher permeability of H2O2 through aquaporin
channels. Both mechanisms may explain the selective
cytotoxic effect of plasma towards cancer cells. Finally, we
also discuss the synergistic effect of plasma-induced
oxidation and electric fields towards pore formation.
Keywords plasma medicine, cancer treatment, computer
modelling, cell membrane, reactive oxygen and nitrogen
species
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.712
Times cited: 5
DOI: 10.1007/s11705-018-1786-8
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Chirumamilla CS, Palagani A, Kamaraj B, Declerck K, Verbeek MWC, Ryabtsova O, De Bosscher K, Bougarne N, Ruttens B, Gevaert K, Houtman R, De Vos WH, Joossens J, van der Veken P, Augustyns K, van Ostade X, Bogaerts A, De Winter H, Vanden Berghe W (2017) Selective glucocorticoid receptor properties of GSK866 analogs with cysteine reactive warheads. Place of publication unknown, 1324
Abstract: Synthetic glucocorticoids (GC) are the mainstay therapy for treatment of acute and chronic inflammatory disorders. Due to the high adverse effects associated with long-term use, GC pharmacology has focused since the nineties on more selective GC ligand-binding strategies, classified as selective glucocorticoid receptor (GR) agonists (SEGRAs) or selective glucocorticoid receptor modulators (SEGRMs). In the current study, GSK866 analogs with electrophilic covalent-binding warheads were developed with potential SEGRA properties to improve their clinical safety profile for long-lasting topical skin disease applications. Since the off-rate of a covalently binding drug is negligible compared to that of a non-covalent drug, its therapeutic effects can be prolonged and typically, smaller doses of the drug are necessary to reach the same level of therapeutic efficacy, thereby potentially reducing systemic side effects. Different analogs of SEGRA GSK866 coupled to cysteine reactive warheads were characterized for GR potency and selectivity in various biochemical and cellular assays. GR- and NFκB-dependent reporter gene studies show favorable anti-inflammatory properties with reduced GR transactivation of two non-steroidal GSK866 analogs UAMC-1217 and UAMC-1218, whereas UAMC-1158 and UAMC-1159 compounds failed to modulate cellular GR activity. These results were further supported by GR immuno-localization and S211 phospho-GR western analysis, illustrating significant GR phosphoactivation and nuclear translocation upon treatment of GSK866, UAMC-1217, or UAMC-1218, but not in case of UAMC-1158 or UAMC-1159. Furthermore, mass spectrometry analysis of tryptic peptides of recombinant GR ligand-binding domain (LBD) bound to UAMC-1217 or UAMC-1218 confirmed covalent cysteine-dependent GR binding. Finally, molecular dynamics simulations, as well as glucocorticoid receptor ligand-binding domain (GR-LBD) coregulator interaction profiling of the GR-LBD bound to GSK866 or its covalently binding analogs UAMC-1217 or UAMC-1218 revealed subtle conformational differences that might underlie their SEGRA properties. Altogether, GSK866 analogs UAMC-1217 and UAMC-1218 hold promise as a novel class of covalent-binding SEGRA ligands for the treatment of topical inflammatory skin disorders.
Keywords: Administrative Services; A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Medicinal Chemistry (UAMC)
Impact Factor: 6.429
Times cited: 2
DOI: 10.3389/FIMMU.2017.01324
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“Plasma Technology for CO2 Conversion: A Personal Perspective on Prospects and Gaps”. Bogaerts A, Centi G, Frontiers in energy research 8 (2020). http://doi.org/10.3389/fenrg.2020.00111
Abstract: There is increasing interest in plasma technology for CO2 conversion because it can operate at mild conditions and it can store fluctuating renewable electricity into
value-added compounds and renewable fuels. This perspective paper aims to provide a view on the future for non-specialists who want to understand the role of plasma
technology in the new scenario for sustainable and low-carbon energy and chemistry. Thus, it is prepared to give a personal view on future opportunities and challenges. First, we introduce the current state-of-the-art and the potential of plasma-based CO2 conversion. Subsequently, we discuss the challenges to overcome the current limitations and to apply plasma technology on a large scale. The final section discusses the general context and the potential benefits of plasma-based CO2 conversion for our life and the impact on climate change. It also includes a brief analysis on the future scenario for energy and chemical production, and how plasma technology may realize new paths for CO2 utilization.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.4
DOI: 10.3389/fenrg.2020.00111
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“Risk Evaluation of EMT and Inflammation in Metastatic Pancreatic Cancer Cells Following Plasma Treatment”. Freund E, Spadola C, Schmidt A, Privat-Maldonado A, Bogaerts A, von Woedtke T, Weltmann K-D, Heidecke C-D, Partecke L-I, Käding A, Bekeschus S, Frontiers in physics 8 (2020). http://doi.org/10.3389/fphy.2020.569618
Abstract: The requirements for new technologies to serve as anticancer agents go far beyond their toxicity potential. Novel applications also need to be safe on a molecular and patient level. In a broader sense, this also relates to cancer metastasis and inflammation. In a previous study, the toxicity of an atmospheric pressure argon plasma jet in four human pancreatic cancer cell lines was confirmed and plasma treatment did not promote metastasis in vitro and in ovo. Here, these results are extended by additional types of analysis and new models to validate and define on a molecular level the changes related to metastatic processes in pancreatic cancer cells following plasma treatment in vitro and in ovo. In solid tumors that were grown on the chorion-allantois membrane of fertilized chicken eggs (TUM-CAM), plasma treatment induced modest to profound apoptosis in the tissues. This, however, was not associated with a change in the expression levels of adhesion molecules, as shown using immunofluorescence of ultrathin tissue sections. Culturing of the cells detached from these solid tumors for 6d revealed a similar or smaller total growth area and expression of ZEB1, a transcription factor associated with cancer metastasis, in the plasma-treated pancreatic cancer tissues. Analysis of in vitro and in ovo supernatants of 13 different cytokines and chemokines revealed cell line-specific effects of the plasma treatment but a noticeable increase of, e.g., growth-promoting interleukin 10 was not observed. Moreover, markers of epithelial-to-mesenchymal transition (EMT), a metastasis-promoting cellular program, were investigated. Plasma-treated pancreatic cancer cells did not present an EMT-profile. Finally, a realistic 3D tumor spheroid co-culture model with pancreatic stellate cells was employed, and the invasive properties in a gel-like cellular matrix were investigated. Tumor outgrowth and spread was similar or decreased in the plasma conditions. Altogether, these results provide valuable insights into the effect of plasma treatment on metastasis-related properties of cancer cells and did not suggest EMT-promoting effects of this novel cancer therapy.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.1
DOI: 10.3389/fphy.2020.569618
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“Plasma-based dry reforming of CH4: Plasma effects vs. thermal conversion”. Slaets J, Loenders B, Bogaerts A, Fuel 360, 130650 (2024). http://doi.org/10.1016/j.fuel.2023.130650
Abstract: In this work we evaluate the chemical kinetics of dry reforming of methane in warm plasmas (1000–4000 K) using modelling with a newly developed chemistry set, for a broad range of parameters (temperature, power density and CO2/CH4 ratio). We compare the model against thermodynamic equilibrium concentrations, serving as validation of the thermal chemical kinetics. Our model reveals that plasma-specific reactions (i.e., electron impact collisions) accelerate the kinetics compared to thermal conversion, rather than altering the overall kinetics pathways and intermediate products, for gas temperatures below 2000 K. For higher temperatures, the kinetics are dominated by heavy species collisions and are strictly thermal, with negligible influence of the electrons and ions on the overall kinetics. When studying the effects of different gas mixtures on the kinetics, we identify important intermediate species, side reactions and side products. The use of excess CO2 leads to H2O formation, at the expense of H2 formation, and the CO2 conversion itself is limited, only approaching full conversion near 4000 K. In contrast, full conversion of both reactants is only kinetically limited for mixtures with excess CH4, which also gives rise to the formation of C2H2, alongside syngas. Within the given parameter space, our model predicts the 30/70 ratio of CO2/CH4 to be the most optimal for syngas formation with a H2/CO ratio of 2.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.4
DOI: 10.1016/j.fuel.2023.130650
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“CO2and CH4conversion in “real&rdquo, gas mixtures in a gliding arc plasmatron: how do N2and O2affect the performance?”.Slaets J, Aghaei M, Ceulemans S, Van Alphen S, Bogaerts A, Green Chemistry 22, 1366 (2020). http://doi.org/10.1039/C9GC03743H
Abstract: In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 9.8
DOI: 10.1039/C9GC03743H
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“Plasma-driven catalysis: green ammonia synthesis with intermittent electricity”. Rouwenhorst KHR, Engelmann Y, van ‘t Veer K, Postma RS, Bogaerts A, Lefferts L, Green Chemistry 22, 6258 (2020). http://doi.org/10.1039/D0GC02058C
Abstract: Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
Impact Factor: 9.8
Times cited: 4
DOI: 10.1039/D0GC02058C
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“NOxproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation”. Jardali F, Van Alphen S, Creel J, Ahmadi Eshtehardi H, Axelsson M, Ingels R, Snyders R, Bogaerts A, Green Chemistry 23, 1748 (2021). http://doi.org/10.1039/D0GC03521A
Abstract: The fast growing world population demands food to survive, and nitrogen-based fertilizers are essential to ensure sufficient food production. Today, fertilizers are mainly produced from non-sustainable fossil fuels<italic>via</italic>the Haber–Bosch process, leading to serious environmental problems. We propose here a novel rotating gliding arc plasma, operating in air, for direct NO<sub>x</sub>production, which can yield high nitrogen content organic fertilizers without pollution associated with ammonia emission. We explored the efficiency of NO<sub>x</sub>production in a wide range of feed gas ratios, and for two arc modes: rotating and steady. When the arc is in steady mode, record-value NO<sub>x</sub>concentrations up to 5.5% are achieved which are 1.7 times higher than the maximum concentration obtained by the rotating arc mode, and with an energy consumption of 2.5 MJ mol<sup>−1</sup>(or<italic>ca.</italic>50 kW h kN<sup>−1</sup>);<italic>i.e.</italic>the lowest value so far achieved by atmospheric pressure plasma reactors. Computer modelling, using a combination of five different complementary approaches, provides a comprehensive picture of NO<sub>x</sub>formation in both arc modes; in particular, the higher NO<sub>x</sub>production in the steady arc mode is due to the combined thermal and vibrationally-promoted Zeldovich mechanisms.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 9.125
DOI: 10.1039/D0GC03521A
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“Sustainable NOxproduction from air in pulsed plasma: elucidating the chemistry behind the low energy consumption”. Vervloessem E, Gorbanev Y, Nikiforov A, De Geyter N, Bogaerts A, Green Chemistry 24, 916 (2022). http://doi.org/10.1039/D1GC02762J
Abstract: N-Based fertilisers are paramount to support our still-growing world population. Current industrial N<sub>2</sub>fixation is heavily fossil fuel-dependent, therefore, a lot of work is put into the development of fossil-free pathways. Plasma technology offers a fossil-free and flexible method for N<sub>2</sub>fixation that is compatible with renewable energy sources. We present here a pulsed plasma jet for direct NO<sub><italic>x</italic></sub>production from air. The pulsed power allows for a record-low energy consumption (EC) of 0.42 MJ (mol N)<sup>−1</sup>. This is the lowest reported EC in plasma-based N<sub>2</sub>fixation at atmospheric pressure thus far. We compare our experimental data with plasma chemistry modelling, and obtain very good agreement. Hence, we can use our model to explain the underlying mechanisms responsible for this low EC. The pulsed power and the corresponding pulsed gas temperature are the reason for the very low EC: they provide a strong vibrational–translational non-equilibrium and promote the non-thermal Zeldovich mechanism. This insight is important for the development of the next generation of plasma sources for energy-efficient NO<sub><italic>x</italic></sub>production.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 9.8
DOI: 10.1039/D1GC02762J
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“Avoiding solid carbon deposition in plasma-based dry reforming of methane”. Biondo O, van Deursen CFAM, Hughes A, van de Steeg A, Bongers W, van de Sanden MCM, van Rooij G, Bogaerts A, Green Chemistry 25, 10485 (2023). http://doi.org/10.1039/D3GC03595F
Abstract: Solid carbon deposition is a persistent challenge in dry reforming of methane (DRM), affecting both classical and plasma-based processes. In this work, we use a microwave plasma in reverse vortex flow configuration to overcome this issue in CO<sub>2</sub>/CH<sub>4</sub>plasmas. Indeed, this configuration efficiently mitigates carbon deposition, enabling operation even with pure CH<sub>4</sub>feed gas, in contrast to other configurations. At the same time, high reactor performance is achieved, with CO<sub>2</sub>and CH<sub>4</sub>conversions reaching 33% and 44% respectively, at an energy cost of 14 kJ L<sup>−1</sup>for a CO<sub>2</sub> : CH<sub>4</sub>ratio of 1 : 1. Laser scattering and optical emission imaging demonstrate that the shorter residence time in reverse vortex flow lowers the gas temperature in the discharge, facilitating a shift from full to partial CH<sub>4</sub>pyrolysis. This underscores the pivotal role of flow configuration in directing process selectivity, a crucial factor in complex chemistries like CO<sub>2</sub>/CH<sub>4</sub>mixtures and very important for industrial applications.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 9.8
DOI: 10.1039/D3GC03595F
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“Modeling of the synthesis and subsequent growth of nanoparticles in dusty plasmas”. de Bleecker K, Bogaerts A, High temperature material processes 11, 21 (2007). http://doi.org/10.1615/HighTempMatProc.v11.i1.20
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.1615/HighTempMatProc.v11.i1.20
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