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| Author | Gorbanev, Y.; Engelmann, Y.; van’t Veer, K.; Vlasov, E.; Ndayirinde, C.; Yi, Y.; Bals, S.; Bogaerts, A. | ||||
| Title | Al2O3-Supported Transition Metals for Plasma-Catalytic NH3 Synthesis in a DBD Plasma: Metal Activity and Insights into Mechanisms | Type | A1 Journal article | ||
| Year | 2021 | Publication | Catalysts | Abbreviated Journal  |
Catalysts |
| Volume | 11 | Issue | 10 | Pages | 1230 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) | ||||
| Abstract | N2 fixation into NH3 is one of the main processes in the chemical industry. Plasma catalysis is among the environmentally friendly alternatives to the industrial energy-intensive Haber-Bosch process. However, many questions remain open, such as the applicability of the conventional catalytic knowledge to plasma. In this work, we studied the performance of Al2O3-supported Fe, Ru, Co and Cu catalysts in plasma-catalytic NH3 synthesis in a DBD reactor. We investigated the effects of different active metals, and different ratios of the feed gas components, on the concentration and production rate of NH3, and the energy consumption of the plasma system. The results show that the trend of the metal activity (common for thermal catalysis) does not appear in the case of plasma catalysis: here, all metals exhibited similar performance. These findings are in good agreement with our recently published microkinetic model. This highlights the virtual independence of NH3 production on the metal catalyst material, thus validating the model and indicating the potential contribution of radical adsorption and Eley-Rideal reactions to the plasma-catalytic mechanism of NH3 synthesis. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000715656300001 | Publication Date | 2021-10-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2073-4344 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.082 | Times cited | 19 | Open Access | OpenAccess |
| Notes | Catalisti, Moonshot P2C ; Research Foundation – Flanders, GoF9618n ; European Research Council, 810182 SCOPE 815128 REALNANO ; sygmaSB | Approved | Most recent IF: 3.082 | ||
| Call Number | EMAT @ emat @c:irua:183279 | Serial | 6815 | ||
| Permanent link to this record | |||||
| Author | Lamonier, J.-F.; Bogaerts, A. | ||||
| Title | Feature Papers to Celebrate “Environmental Catalysis”—Trends & Outlook | Type | Editorial | ||
| Year | 2022 | Publication | Catalysts | Abbreviated Journal |
Catalysts |
| Volume | 12 | Issue | 7 | Pages | 720 |
| Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This Special Issue collects three reviews, eight articles, and two communications related to the design of catalysts for environmental applications, such as the transformation of several pollutants into harmless or valuable products [...] | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000831734700001 | Publication Date | 2022-06-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2073-4344 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.9 | |||
| Call Number | PLASMANT @ plasmant @c:irua:189202 | Serial | 7074 | ||
| Permanent link to this record | |||||
| Author | van Vaeck, L.; Poels, K.; de Nollin, S.; Hachimi, A.; Gijbels, R. | ||||
| Title | Laser microprobe mass spectrometry: principle and applications in biology and medicine | Type | A1 Journal article | ||
| Year | 1997 | Publication | Cell biology international | Abbreviated Journal |
Cell Biol Int |
| Volume | 21 | Issue | Pages | 635-648 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000074882700003 | Publication Date | 2002-10-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1065-6995; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.831 | Times cited | 6 | Open Access | |
| Notes | Approved | Most recent IF: 1.831; 1997 IF: 1.124 | |||
| Call Number | UA @ lucian @ c:irua:20464 | Serial | 1797 | ||
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| Author | Deben, C.; Cardenas De La Hoz, E.; Le Compte, M.; Van Schil, P.; Hendriks, J.M.H.; Lauwers, P.; Yogeswaran, S.K.; Lardon, F.; Pauwels, P.; van Laere, S.; Bogaerts, A.; Smits, E.; Vanlanduit, S.; Lin, A. | ||||
| Title | OrBITS : label-free and time-lapse monitoring of patient derived organoids for advanced drug screening | Type | A1 Journal article | ||
| Year | 2022 | Publication | Cellular Oncology (2211-3428) | Abbreviated Journal |
Cell Oncol |
| Volume | Issue | Pages | 1-16 | ||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Center for Oncological Research (CORE) | ||||
| Abstract | Background Patient-derived organoids are invaluable for fundamental and translational cancer research and holds great promise for personalized medicine. However, the shortage of available analysis methods, which are often single-time point, severely impede the potential and routine use of organoids for basic research, clinical practise, and pharmaceutical and industrial applications. Methods Here, we developed a high-throughput compatible and automated live-cell image analysis software that allows for kinetic monitoring of organoids, named Organoid Brightfield Identification-based Therapy Screening (OrBITS), by combining computer vision with a convolutional network machine learning approach. The OrBITS deep learning analysis approach was validated against current standard assays for kinetic imaging and automated analysis of organoids. A drug screen of standard-of-care lung and pancreatic cancer treatments was also performed with the OrBITS platform and compared to the gold standard, CellTiter-Glo 3D assay. Finally, the optimal parameters and drug response metrics were identified to improve patient stratification. Results OrBITS allowed for the detection and tracking of organoids in routine extracellular matrix domes, advanced Gri3D (R)-96 well plates, and high-throughput 384-well microplates, solely based on brightfield imaging. The obtained organoid Count, Mean Area, and Total Area had a strong correlation with the nuclear staining, Hoechst, following pairwise comparison over a broad range of sizes. By incorporating a fluorescent cell death marker, infra-well normalization for organoid death could be achieved, which was tested with a 10-point titration of cisplatin and validated against the current gold standard ATP-assay, CellTiter-Glo 3D. Using this approach with OrBITS, screening of chemotherapeutics and targeted therapies revealed further insight into the mechanistic action of the drugs, a feature not achievable with the CellTiter-Glo 3D assay. Finally, we advise the use of the growth rate-based normalised drug response metric to improve accuracy and consistency of organoid drug response quantification. Conclusion Our findings validate that OrBITS, as a scalable, automated live-cell image analysis software, would facilitate the use of patient-derived organoids for drug development and therapy screening. The developed wet-lab workflow and software also has broad application potential, from providing a launching point for further brightfield-based assay development to be used for fundamental research, to guiding clinical decisions for personalized medicine. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000898426100001 | Publication Date | 2022-12-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2211-3428; 2211-3436 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.6 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.6 | |||
| Call Number | UA @ admin @ c:irua:192698 | Serial | 7272 | ||
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| Author | Bengtson, C.; Bogaerts, A. | ||||
| Title | On the Anti-Cancer Effect of Cold Atmospheric Plasma and the Possible Role of Catalase-Dependent Apoptotic Pathways | Type | A1 Journal article | ||
| Year | 2020 | Publication | Cells | Abbreviated Journal |
Cells |
| Volume | 9 | Issue | 10 | Pages | 2330 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cold atmospheric plasma (CAP) is a promising new agent for (selective) cancer treatment, but the underlying cause of the anti-cancer effect of CAP is not well understood yet. Among different theories and observations, one theory in particular has been postulated in great detail and consists of a very complex network of reactions that are claimed to account for the anti-cancer effect of CAP. Here, the key concept is a reactivation of two specific apoptotic cell signaling pathways through catalase inactivation caused by CAP. Thus, it is postulated that the anti-cancer effect of CAP is due to its ability to inactivate catalase, either directly or indirectly. A theoretical investigation of the proposed theory, especially the role of catalase inactivation, can contribute to the understanding of the underlying cause of the anti-cancer effect of CAP. In the present study, we develop a mathematical model to analyze the proposed catalase-dependent anti-cancer effect of CAP. Our results show that a catalase-dependent reactivation of the two apoptotic pathways of interest is unlikely to contribute to the observed anti-cancer effect of CAP. Thus, we believe that other theories of the underlying cause should be considered and evaluated to gain knowledge about the principles of CAP-induced cancer cell death. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000584186700001 | Publication Date | 2020-10-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2073-4409 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 2 | Open Access | ||
| Notes | ; ; | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:173632 | Serial | 6429 | ||
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| Author | Van Loenhout, J.; Freire Boullosa, L.; Quatannens, D.; De Waele, J.; Merlin, C.; Lambrechts, H.; Lau, H.W.; Hermans, C.; Lin, A.; Lardon, F.; Peeters, M.; Bogaerts, A.; Smits, E.; Deben, C. | ||||
| Title | Auranofin and Cold Atmospheric Plasma Synergize to Trigger Distinct Cell Death Mechanisms and Immunogenic Responses in Glioblastoma | Type | A1 Journal Article;oxidative stress | ||
| Year | 2021 | Publication | Cells | Abbreviated Journal |
Cells |
| Volume | 10 | Issue | 11 | Pages | 2936 |
| Keywords | A1 Journal Article;oxidative stress; auranofin; cold atmospheric plasma; glioblastoma; cancer cell death; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Targeting the redox balance of malignant cells via the delivery of high oxidative stress unlocks a potential therapeutic strategy against glioblastoma (GBM). We investigated a novel reactive oxygen species (ROS)-inducing combination treatment strategy, by increasing exogenous ROS via cold atmospheric plasma and inhibiting the endogenous protective antioxidant system via auranofin (AF), a thioredoxin reductase 1 (TrxR) inhibitor. The sequential combination treatment of AF and cold atmospheric plasma-treated PBS (pPBS), or AF and direct plasma application, resulted in a synergistic response in 2D and 3D GBM cell cultures, respectively. Differences in the baseline protein levels related to the antioxidant systems explained the cell-line-dependent sensitivity towards the combination treatment. The highest decrease of TrxR activity and GSH levels was observed after combination treatment of AF and pPBS when compared to AF and pPBS monotherapies. This combination also led to the highest accumulation of intracellular ROS. We confirmed a ROS-mediated response to the combination of AF and pPBS, which was able to induce distinct cell death mechanisms. On the one hand, an increase in caspase-3/7 activity, with an increase in the proportion of annexin V positive cells, indicates the induction of apoptosis in the GBM cells. On the other hand, lipid peroxidation and inhibition of cell death through an iron chelator suggest the involvement of ferroptosis in the GBM cell lines. Both cell death mechanisms induced by the combination of AF and pPBS resulted in a significant increase in danger signals (ecto-calreticulin, ATP and HMGB1) and dendritic cell maturation, indicating a potential increase in immunogenicity, although the phagocytotic capacity of dendritic cells was inhibited by AF. In vivo, sequential combination treatment of AF and cold atmospheric plasma both reduced tumor growth kinetics and prolonged survival in GBM-bearing mice. Thus, our study provides a novel therapeutic strategy for GBM to enhance the efficacy of oxidative stress-inducing therapy through a combination of AF and cold atmospheric plasma. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000807134000001 | Publication Date | 2021-10-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2073-4409 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Olivia Hendrickx Research Fund, 21OCL06 ; University of Antwerp, FFB160231 ; The authors would express their gratitude to Hans de Reu for technical assistance with flow cytometry. | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:182915 | Serial | 6826 | ||
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| Author | Kelly, S.; Verheyen, C.; Cowley, A.; Bogaerts, A. | ||||
| Title | Producing oxygen and fertilizer with the Martian atmosphere by using microwave plasma | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chem | Abbreviated Journal |
Chem |
| Volume | 8 | Issue | 10 | Pages | 2797-2816 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We explorethepotentialofmicrowave(MW)-plasma-based in situ utilizationoftheMartianatmospherewithafocusonthenovelpos- sibilityoffixingN2 forfertilizerproduction. Conversioninasimulant plasma (i.e., 96% CO2, 2% N2, and 2% Ar),performedunderen- ergyconditionssimilartothoseoftheMarsOxygen In Situ Resource UtilizationExperiment(MOXIE),currentlyonboardNASA’sPerse- verancerover,demonstratesthatO/O2 formedthroughCO2 dissociation facilitatesthefixationoftheN2 fractionviaoxidationtoNOx. PromisingproductionratesforO2, CO,andNOx of 47.0,76.1,and 1.25g/h,respectively,arerecordedwithcorrespondingenergy costs of0.021,0.013,and0.79kWh/g,respectively.Notably,O2 productionratesare 30 timeshigherthanthosedemonstrated by MOXIE,whiletheNOx production raterepresentsan 7% fixa- tionoftheN2 fraction presentintheMartian atmosphere.MW- plasma-basedconversionthereforeshowsgreatpotentialasan in situ resourceutilization(ISRU)technologyonMarsinthatitsimulta- neouslyfixesN2 and producesO2. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000875346600005 | Publication Date | 2022-08-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2451-9294 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 23.5 | Times cited | Open Access | OpenAccess | |
| Notes | the Euro- pean Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant no. GoF9618n and EOS no. 30505023). C.V. was supported by a FWO aspirant PhD fellowship (grant no. 1184820N). The calculations were per- formed with the Turing HPC infrastructure at the CalcUA core facility of the Univer- siteit Antwerpen (Uantwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish government (department EWI), and Uantwerpen. | Approved | Most recent IF: 23.5 | ||
| Call Number | PLASMANT @ plasmant @c:irua:192174 | Serial | 7243 | ||
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| Author | Torfs, E.; Vajs, J.; Bidart de Macedo, M.; Cools, F.; Vanhoutte, B.; Gorbanev, Y.; Bogaerts, A.; Verschaeve, L.; Caljon, G.; Maes, L.; Delputte, P.; Cos, P.; Komrlj, J.; Cappoen, D. | ||||
| Title | Synthesis and in vitro investigation of halogenated 1,3-bis(4-nitrophenyl)triazenide salts as antitubercular compounds | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical biology and drug design | Abbreviated Journal |
Chem Biol Drug Des |
| Volume | Issue | Pages | 1-10 | ||
| Keywords | A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazenides were synthesized and underwent biological evaluation. The potency of the series was confirmed against the Mycobacterium tuberculosis lab strain H37Ra, and for the most potent derivative, we observed a minimal inhibitory concentration of 0.85 μm. The potency of the triazenide derivatives against M. tuberculosis H37Ra was found to be highly dependent on the nature of the halogenated phenyl substituent and less dependent on cationic species used for the preparation of the salts. Although the inhibitory concentration against J774A.1 macrophages was observed at 3.08 μm, the cellular toxicity was not mediated by the generation of nitroxide intermediate as confirmed by electron paramagnetic resonance spectroscopy, whereas no in vitro mutagenicity could be observed for the new halogenated nitroaromatic triazenides when a trifluoromethyl substituent was present on both the aryl moieties. | ||||
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| Publisher | Place of Publication | Copenhagen | Editor | ||
| Language | Wos | 000422952300027 | Publication Date | 2017-08-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1747-0277; 1747-0285; 1397-002x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.396 | Times cited | 5 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 2.396 | |||
| Call Number | UA @ lucian @ c:irua:147182 | Serial | 4794 | ||
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| Author | Wang, W.; Mei, D.; Tu, X.; Bogaerts, A. | ||||
| Title | Gliding arc plasma for CO 2 conversion: Better insights by a combined experimental and modelling approach | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical engineering journal | Abbreviated Journal |
Chem Eng J |
| Volume | 330 | Issue | Pages | 11-25 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A gliding arc plasma is a potential way to convert CO2 into CO and O2, due to its non-equilibrium character, but little is known about the underlying mechanisms. In this paper, a self-consistent two-dimensional (2D) gliding arc model is developed, with a detailed non-equilibrium CO2 plasma chemistry, and validated with experiments. Our calculated values of the electron number density in the plasma, the CO2 conversion and energy efficiency show reasonable agreement with the experiments, indicating that the model can provide a realistic picture of the plasma chemistry. Comparison of the results with classical thermal conversion, as well as other plasma-based technologies for CO2 conversion reported in literature, demonstrates the non-equilibrium character of the gliding arc, and indicates that the gliding arc is a promising plasma reactor for CO2 conversion. However, some process modifications should be exploited to further improve its performance. As the model provides a realistic picture of the plasma behaviour, we use it first to investigate the plasma characteristics in a whole gliding arc cycle, which is necessary to understand the underlying mechanisms. Subsequently, we perform a chemical kinetics analysis, to investigate the different pathways for CO2 loss and formation. Based on the revealed discharge properties and the underlying CO2 plasma chemistry, the model allows us to propose solutions on how to further improve the CO2 conversion and energy efficiency by a gliding arc plasma. |
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| Language | Wos | 000414083300002 | Publication Date | 2017-07-22 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 38 | Open Access | OpenAccess |
| Notes | This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No. 657304) and by the FWO project (grant G.0383.16N). The support of this experimental work by the EPSRC CO2Chem Seedcorn Grant and the FWO travel grant for study abroad (Grant K2.128.17N) is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:145033 | Serial | 4636 | ||
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| Author | Michielsen, I.; Uytdenhouwen, Y.; Pype, J.; Michielsen, B.; Mertens, J.; Reniers, F.; Meynen, V.; Bogaerts, A. | ||||
| Title | CO 2 dissociation in a packed bed DBD reactor: First steps towards a better understanding of plasma catalysis | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemical engineering journal | Abbreviated Journal |
Chem Eng J |
| Volume | 326 | Issue | 326 | Pages | 477-488 |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma catalysis is gaining increasing interest for CO2 conversion, but the interaction between the plasma and catalyst is still poorly understood. This is caused by limited systematic materials research, since most works combine a plasma with commercial supported catalysts and packings. In the present paper, we study the influence of specific material and reactor properties, as well as reactor/bead configuration, on the conversion and energy efficiency of CO2 dissociation in a packed bed dielectric barrier discharge (DBD) reactor. Of the various packing materials investigated, BaTiO3 yields the highest conversion and energy efficiency, i.e., 25% and 4.5%. Our results show that, when evaluating the influence of catalysts, the impact of the packing (support) material itself cannot be neglected, since it can largely affect the conversion and energy efficiency. This shows the large potential for further improvement of packed bed plasma reactors for CO2 conversion and other chemical conversion reactions by adjusting both packing (support) properties and catalytically active sites. Moreover, we clearly prove that comparison of results obtained in different reactor setups should be done with care, since there is a large effect of the reactor setup and reactor/bead configuration. |
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| Language | Wos | 000406137200047 | Publication Date | 2017-06-01 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 49 | Open Access | OpenAccess |
| Notes | This research was carried out with financial support of the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for both I. Michielsen (IWT-141093) and J. Pype (IWT-131229) and of the Walloon region through the excellence programme FLYCOAT (nr. 1318147) for the profilometry measurements. The authors also acknowledge financial support from an IOF-SBO project from the University of Antwerp and from the Fund for Scientific Research (FWO; grant number: G.0254.14 N). This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions – Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO). The authors would also like to thank Koen Van Laer for the discussions on this manuscript. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:144802 | Serial | 4626 | ||
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| Author | Wang, W.; Kim, H.-H.; Van Laer, K.; Bogaerts, A. | ||||
| Title | Streamer propagation in a packed bed plasma reactor for plasma catalysis applications | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemical engineering journal | Abbreviated Journal |
Chem Eng J |
| Volume | 334 | Issue | Pages | 2467-2479 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A packed bed dielectric barrier discharge (DBD) is widely used for plasma catalysis applications, but the exact plasma characteristics in between the packing beads are far from understood. Therefore, we study here these plasma characteristics by means of fluid modelling and experimental observations using ICCD imaging, for packing materials with different dielectric constants. Our study reveals that a packed bed DBD reactor in dry air at atmospheric pressure may show three types of discharges, i.e. positive restrikes, filamentary microdischarges, which can also be localized between two packing beads, and surface discharges (so-called surface ionization waves). Restrikes between the dielectric surfaces result in the formation of filamentary microdischarges, while surface charging creates electric field components parallel to the dielectric surfaces, leading to the formation of surface discharges. A transition in discharge mode occurs from surface discharges to local filamentary discharges between the packing beads when the dielectric constant of the packing rises from 5 to 1000. This may have implications for the efficiency of plasma catalytic gas treatment, because the catalyst activation may be limited by constraining the discharge to the contact points of the beads. The production of reactive species occurs most in the positive restrikes, the surface discharges and the local microdischarges in between the beads, and is less significant in the longer filamentary microdischarges. The faster streamer propagation and discharge development with higher dielectric constant of the packing beads leads to a faster production of reactive species. This study is of great interest for plasma catalysis, where packing beads with different dielectric constants are often used as supports for the catalytic materials. It allows us to better understand how different packing materials can influence the performance of packed bed plasma reactors for environmental applications. |
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| Language | Wos | 000418533400246 | Publication Date | 2017-11-23 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 36 | Open Access | Not_Open_Access: Available from 10.01.2020 |
| Notes | We acknowledge financial support from the Fund for Scientific Research Flanders (FWO) (grant nos G.0217.14 N, G.0254.14 N and G.0383.16 N), the TOP-BOF project of the University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowship “GlidArc” within Horizon2020 (Grant No. 657304) and the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders). This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions – Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb.ac.be/), and supported by the Belgian Science Policy Office (BELSPO). The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:147864 | Serial | 4800 | ||
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| Author | Uytdenhouwen, Y.; Van Alphen, S.; Michielsen, I.; Meynen, V.; Cool, P.; Bogaerts, A. | ||||
| Title | A packed-bed DBD micro plasma reactor for CO 2 dissociation: Does size matter? | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemical engineering journal | Abbreviated Journal |
Chem Eng J |
| Volume | 348 | Issue | Pages | 557-568 | |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | DBD plasma reactors are of great interest for environmental and energy applications, such as CO2 conversion, but they suffer from limited conversion and especially energy efficiency. The introduction of packing materials has been a popular subject of investigation in order to increase the reactor performance. Reducing the discharge gap of the reactor below one millimetre can enhance the plasma performance as well. In this work, we combine both effects and use a packed-bed DBD micro plasma reactor to investigate the influence of gap size reduction, in combination with a packing material, on the conversion and efficiency of CO2 dissociation. Packing materials used in this work were SiO2, ZrO2, and Al2O3 spheres as well as glass wool. The results are compared to a regular size reactor as a benchmark. Reducing the discharge gap can greatly increase the CO2 conversion, although at a lower energy efficiency. Adding a packing material further increases the conversion when keeping a constant residence time, but is greatly dependent on the material composition, gap and sphere size used. Maximum conversions of 50–55% are obtained for very long residence times (30 s and higher) in an empty reactor or with certain packing material combinations, suggesting a balance in CO2 dissociation and recombination reactions. The maximum energy efficiency achieved is 4.3%, but this is for the regular sized reactor at a short residence time (7.5 s). Electrical characterization is performed to reveal some trends in the electrical behaviour of the plasma upon reduction of the discharge gap and addition of a packing material. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000434467000055 | Publication Date | 2018-05-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 22 | Open Access | Not_Open_Access: Available from 03.05.2020 |
| Notes | We acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N) and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:151238 | Serial | 4956 | ||
| Permanent link to this record | |||||
| Author | Zhang, H.; Wang, W.; Li, X.; Han, L.; Yan, M.; Zhong, Y.; Tu, X. | ||||
| Title | Plasma activation of methane for hydrogen production in a N2 rotating gliding arc warm plasma : a chemical kinetics study | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemical engineering journal | Abbreviated Journal |
Chem Eng J |
| Volume | 345 | Issue | 345 | Pages | 67-78 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this work, a chemical kinetics study on methane activation for hydrogen production in a warm plasma, i.e., N-2 rotating gliding arc (RGA), was performed for the first time to get new insights into the underlying reaction mechanisms and pathways. A zero-dimensional chemical kinetics model was developed, which showed a good agreement with the experimental results in terms of the conversion of CH4 and product selectivities, allowing us to get a better understanding of the relative significance of various important species and their related reactions to the formation and loss of CH4, H-2, and C2H2 etc. An overall reaction scheme was obtained to provide a realistic picture of the plasma chemistry. The results reveal that the electrons and excited nitrogen species (mainly N-2(A)) play a dominant role in the initial dissociation of CH4. However, the H atom induced reaction CH4+ H -> CH3+ H-2, which has an enhanced reaction rate due to the high gas temperature (over 1200 K), is the major contributor to both the conversion of CH4 and H-2 production, with its relative contributions of > 90% and > 85%, respectively, when only considering the forward reactions. The coexistence and interaction of thermochemical and plasma chemical processes in the rotating gliding arc warm plasma significantly enhance the process performance. The formation of C-2 hydrocarbons follows a nearly one-way path of C2H6 -> C2H4 -> C2H2, explaining why the selectivities of C-2 products decreased in the order of C2H2 > C2H4 > C2H6. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Elsevier Sequoia | Place of Publication | Lausanne | Editor | |
| Language | Wos | 000430696500008 | Publication Date | 2018-03-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 25 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 6.216 | |||
| Call Number | UA @ lucian @ c:irua:151450 | Serial | 5036 | ||
| Permanent link to this record | |||||
| Author | Li, K.; Liu, J.-L.; Li, X.-S.; Lian, H.-Y.; Zhu, X.; Bogaerts, A.; Zhu, A.-M. | ||||
| Title | Novel power-to-syngas concept for plasma catalytic reforming coupled with water electrolysis | Type | A1 Journal article | ||
| Year | 2018 | Publication | Chemical engineering journal | Abbreviated Journal |
Chem Eng J |
| Volume | 353 | Issue | Pages | 297-304 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We propose a novel Power to Synthesis Gas (P2SG) approach, composed of two high-efficiency and renewable electricity-driven units, i.e., plasma catalytic reforming (PCR) and water electrolysis (WE), to produce high quality syngas from CH4, CO2 and H2O. As WE technology is already commercial, we mainly focus on the PCR unit, consisting of gliding arc plasma and Ni-based catalyst, for oxidative dry reforming of methane. An energy efficiency of 78.9% and energy cost of 1.0 kWh/Nm3 at a CH4 conversion of 99% and a CO2 conversion of 79% are obtained. Considering an energy efficiency of 80% for WE, the P2SG system yields an overall energy efficiency of 79.3% and energy cost of 1.8 kWh/Nm3. High-quality syngas is produced without the need for posttreatment units, featuring the ideal stoichiometric number of 2, with concentration of 94.6 vol%, and a desired CO2 fraction of 1.9 vol% for methanol synthesis. The PCR unit has the advantage of fast response to adapting to fluctuation of renewable electricity, avoiding local hot spots in the catalyst bed and coking, in contrast to conventional catalytic processes. Moreover, pure O2 from the WE unit is directly utilized by the PCR unit for oxidative dry reforming of methane, and thus, no air separation unit, like in conventional processes, is required. This work demonstrates the viability of the P2SG approach for large-scale energy storage of renewable electricity via electricity-to-fuel conversion. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000441527900029 | Publication Date | 2018-07-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 7 | Open Access | OpenAccess |
| Notes | This project is supported by the National Natural Science Foundation of China (11705019, 11475041), the Fundamental Research Funds for the Central Universities (DUT16QY49, DUT16LK16) and the Fund for Scientific Research Flanders (FWO; grant G.0383.16N). | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:153059 | Serial | 5049 | ||
| Permanent link to this record | |||||
| Author | Uytdenhouwen, Y.; Bal, Km.; Michielsen, I.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. | ||||
| Title | How process parameters and packing materials tune chemical equilibrium and kinetics in plasma-based CO2 conversion | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemical engineering journal | Abbreviated Journal |
Chem Eng J |
| Volume | 372 | Issue | Pages | 1253-1264 | |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma (catalysis) reactors are increasingly being used for gas-based chemical conversions, providing an alternative method of energy delivery to the molecules. In this work we explore whether classical concepts such as equilibrium constants, (overall) rate coefficients, and catalysis exist under plasma conditions. We specifically investigate the existence of a so-called partial chemical equilibrium (PCE), and how process parameters and packing properties influence this equilibrium, as well as the overall apparent rate coefficient, for CO2 splitting in a DBD plasma reactor. The results show that a PCE can be reached, and that the position of the equilibrium, in combination with the rate coefficient, greatly depends on the reactor parameters and operating conditions (i.e., power, pressure, and gap size). A higher power, higher pressure, or smaller gap size enhance both the equilibrium constant and the rate coefficient, although they cannot be independently tuned. Inserting a packing material (non-porous SiO2 and ZrO2 spheres) in the reactor reveals interesting gap/material effects, where the type of material dictates the position of the equilibrium and the rate (inhibition) independently. As a result, no apparent synergistic effect or plasma-catalytic behaviour was observed for the non-porous packing materials studied in this reaction. Within the investigated parameters, equilibrium conversions were obtained between 23 and 71%, while the rate coefficient varied between 0.027 s−1 and 0.17 s−1. This method of analysis can provide a more fundamental insight in the overall reaction kinetics of (catalytic) plasma-based gas conversion, in order to be able to distinguish plasma effects from true catalytic enhancement. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000471670400116 | Publication Date | 2019-05-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 3 | Open Access | Not_Open_Access: Available from 05.05.2021 |
| Notes | European Fund for Regional Development; FWOFWO, G.0254.14N ; University of Antwerp; FWO-FlandersFWO-Flanders, 11V8915N ; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. K. M. B. was funded as a PhD fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant 11V8915N. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159979 | Serial | 5171 | ||
| Permanent link to this record | |||||
| Author | Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A. | ||||
| Title | Atmospheric pressure glow discharge for CO2 conversion : model-based exploration of the optimum reactor configuration | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemical engineering journal | Abbreviated Journal |
Chem Eng J |
| Volume | 362 | Issue | 362 | Pages | 830-841 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000457863500084 | Publication Date | 2019-01-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | 4 | Open Access | Not_Open_Access: Available from 15.10.2019 |
| Notes | Approved | Most recent IF: 6.216 | |||
| Call Number | UA @ admin @ c:irua:157459 | Serial | 5269 | ||
| Permanent link to this record | |||||
| Author | Zhou, R.; Zhou, R.; Xian, Y.; Fang, Z.; Lu, X.; Bazaka, K.; Bogaerts, A.; Ostrikov, K.(K.) | ||||
| Title | Plasma-enabled catalyst-free conversion of ethanol to hydrogen gas and carbon dots near room temperature | Type | A1 Journal article | ||
| Year | 2020 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chem Eng J |
| Volume | 382 | Issue | 382 | Pages | 122745 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Selective conversion of bio-renewable ethanol under mild conditions especially at room temperature remains a major challenge for sustainable production of hydrogen and valuable carbon-based materials. In this study, adaptive non-thermal plasma is applied to deliver pulsed energy to rapidly and selectively reform ethanol in the absence of a catalyst. Importantly, the carbon atoms in ethanol that would otherwise be released into the environment in the form of CO or CO2 are effectively captured in the form of carbon dots (CDs). Three modes of non-thermal spark plasma discharges, i.e. single spark mode (SSM), multiple spark mode (MSM) and gliding spark mode (GSM), provide additional flexibility in ethanol reforming by controlling the processes of energy transfer and distribution, thereby affecting the flow rate, gas content, and energy consumption in H-2 production. A favourable combination of low temperature (< 40 degrees C), attractive conversion rate (gas flow rate of similar to 120 mL/min), high hydrogen yield (H-2 content > 90%), low energy consumption (similar to 0.96 kWh/m(3) H-2) and the effective generation of photoluminescent CDs (which are applicable for bioimaging or biolabelling) in the MSM indicate that the proposed strategy may offer a new carbon-negative avenue for comprehensive utilization of alcohols and mitigating the increasingly severe energy and environmental issues. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000503381200200 | Publication Date | 2019-09-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 15.1 | Times cited | 20 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 15.1; 2020 IF: 6.216 | ||
| Call Number | UA @ admin @ c:irua:165648 | Serial | 6318 | ||
| Permanent link to this record | |||||
| Author | Andersen, Ja.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad. | ||||
| Title | Plasma-catalytic dry reforming of methane: Screening of catalytic materials in a coaxial packed-bed DBD reactor | Type | A1 Journal article | ||
| Year | 2020 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chem Eng J |
| Volume | 397 | Issue | Pages | 125519 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The combination of catalysis with non-thermal plasma is a promising alternative to thermal catalysis. A dielectric-barrier discharge reactor was used to study plasma-catalytic dry reforming of methane at ambient pressure and temperature and a fixed plasma power of 45 W. The effect of different catalytic packing materials was evaluated in terms of conversion, product selectivity, and energy efficiency. The conversion of CO2 (~22%) and CH4 (~33%) were found to be similar in plasma-only and when introducing packing materials in plasma. The main reason is the shorter residence time of the gas due to packing geometry, when compared at identical flow rates. H2, CO, C2-C4 hydrocarbons, and oxygenates were identified in the product gas. High selectivity towards H2 and CO were found for all catalysts and plasma-only, with a H2/CO molar ratio of ~0.9. The lowest syngas selectivity was obtained with Cu/Al2O3 (~66%), which instead, had the highest alcohol selectivity (~3.6%). | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000542296100011 | Publication Date | 2020-05-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 15.1 | Times cited | Open Access | ||
| Notes | Department of Chemical and Biochemical Engineering, Technical University of Denmark; We thank Haldor Topsoe A/S for providing all the catalytic materials used and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project. | Approved | Most recent IF: 15.1; 2020 IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:170613 | Serial | 6406 | ||
| Permanent link to this record | |||||
| Author | Uytdenhouwen, Y.; Hereijgers, J.; Breugelmans, T.; Cool, P.; Bogaerts, A. | ||||
| Title | How gas flow design can influence the performance of a DBD plasma reactor for dry reforming of methane | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chem Eng J |
| Volume | 405 | Issue | Pages | 126618 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
| Abstract | DBD plasma reactors are commonly used in a static ‘one inlet – one outlet’ design that goes against reactor design principles for multi-component reactions, such as dry reforming of methane (DRM). Therefore, in this paper we have developed a novel reactor design, and investigated how the shape and size of the reaction zone, as well as gradual gas addition, and the method of mixing CO2 and CH4 can influence the conversion and product com position of DRM. Even in the standard ‘one inlet – one outlet’ design, the direction of the gas flow (i.e. short or long path through the reactor, which defines the gas velocity at fixed residence time), as well as the dimensions of the reaction zone and the power delivery to the reactor, largely affect the performance. Using gradual gas addition and separate plasma activation zones for the individual gases give increased conversions within the same operational parameters, by optimising mixing ratios and kinetics. The choice of the main (pre-activated) gas and the direction of gas flow largely affect the conversion and energy cost, while the gas inlet position during separate addition only influences the product distribution. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000626511800005 | Publication Date | 2020-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | Open Access | OpenAccess | |
| Notes | Interreg; Flanders; FWO; University of Antwerp; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund 13 for Scientific Research (FWO; grant number: G.0254.14N), and an IOFSBO (SynCO2Chem) project from the University of Antwerp. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:170609 | Serial | 6410 | ||
| Permanent link to this record | |||||
| Author | Uytdenhouwen, Y.; Bal, Km.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. | ||||
| Title | On the kinetics and equilibria of plasma-based dry reforming of methane | Type | A1 Journal article | ||
| Year | 2021 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chem Eng J |
| Volume | 405 | Issue | Pages | 126630 | |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma reactors are interesting for gas-based chemical conversion but the fundamental relation between the plasma chemistry and selected conditions remains poorly understood. Apparent kinetic parameters for the loss and formation processes of individual components of gas conversion processes, can however be extracted by performing experiments in an extended residence time range (2–75 s) and fitting the gas composition to a firstorder kinetic model of the evolution towards partial chemical equilibrium (PCE). We specifically investigated the differences in kinetic characteristics and PCE state of the CO2 dissociation and CH4 reforming reactions in a dielectric barrier discharge reactor (DBD), how these are mutually affected when combining both gases in the dry reforming of methane (DRM) reaction, and how they change when a packing material (non-porous SiO2) is added to the reactor. We find that CO2 dissociation is characterized by a comparatively high reaction rate of 0.120 s−1 compared to CH4 reforming at 0.041 s−1; whereas CH4 reforming reaches higher equilibrium conversions, 82% compared to 53.6% for CO2 dissociation. Combining both feed gases makes the DRM reaction to proceed at a relatively high rate (0.088 s−1), and high conversion (75.4%) compared to CO2 dissociation, through accessing new chemical pathways between the products of CO2 and CH4. The addition of the packing material can also distinctly influence the conversion rate and position of the equilibrium, but its precise effect depends strongly on the gas composition. Comparing different CO2:CH4 ratios reveals the delicate balance of the combined chemistry. CO2 drives the loss reactions in DRM, whereas CH4 in the mixture suppresses back reactions. As a result, our methodology provides some of the insight necessary to systematically tune the conversion process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000621197700003 | Publication Date | 2020-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.216 | Times cited | Open Access | OpenAccess | |
| Notes | The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; grant number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. | Approved | Most recent IF: 6.216 | ||
| Call Number | PLASMANT @ plasmant @c:irua:172458 | Serial | 6411 | ||
| Permanent link to this record | |||||
| Author | Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A. | ||||
| Title | Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chem Eng J |
| Volume | 442 | Issue | Pages | 136268 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000797716700002 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 15.1 | Times cited | Open Access | OpenAccess | |
| Notes | Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit | Approved | Most recent IF: 15.1 | ||
| Call Number | PLASMANT @ plasmant @c:irua:188286 | Serial | 7052 | ||
| Permanent link to this record | |||||
| Author | Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A. | ||||
| Title | Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chem Eng J |
| Volume | 442 | Issue | Pages | 136268 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000797716700002 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 15.1 | Times cited | Open Access | OpenAccess | |
| Notes | Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We also thank R. De Meyer, K. Leyssens and S. Defossé for performing the charcoal characterizations. | Approved | Most recent IF: 15.1 | ||
| Call Number | PLASMANT @ plasmant @c:irua:188286 | Serial | 7053 | ||
| Permanent link to this record | |||||
| Author | Van Alphen, S.; Ahmadi Eshtehardi, H.; O'Modhrain, C.; Bogaerts, J.; Van Poyer, H.; Creel, J.; Delplancke, M.-P.; Snyders, R.; Bogaerts, A. | ||||
| Title | Effusion nozzle for energy-efficient NOx production in a rotating gliding arc plasma reactor | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chem Eng J |
| Volume | 443 | Issue | Pages | 136529 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-based NOx production is of interest for sustainable N2 fixation, but more research is needed to improve its performance. One of the current limitations is recombination of NO back into N2 and O2 molecules immediately after the plasma reactor. Therefore, we developed a novel so-called “effusion nozzle”, to improve the performance of a rotating gliding arc plasma reactor for NOx production, but the same principle can also be applied to other plasma types. Experiments in a wide range of applied power, gas flow rates and N2/O2 ratios demonstrate an enhancement in NOx concentration by about 8%, and a reduction in energy cost by 22.5%. In absolute terms, we obtain NOx concentrations up to 5.9%, at an energy cost down to 2.1 MJ/mol, which are the best values reported to date in literature. In addition, we developed four complementary models to describe the gas flow, plasma temperature and plasma chemistry, aiming to reveal why the effusion nozzle yields better performance. Our simulations reveal that the effusion nozzle acts as very efficient heat sink, causing a fast drop in gas temperature when the gas molecules leave the plasma, hence limiting the recombination of NO back into N2 and O2. This yields an overall higher NOx concentration than without the effusion nozzle. This immediate quenching right at the end of the plasma makes our effusion nozzle superior to more conventional cooling options, like water cooling In addition, this higher NOx concentration can be obtained at a slightly lower power, because the effusion nozzle allows for the ignition and sustainment of the plasma at somewhat lower power. Hence, this also explains the lower energy cost. Overall, our experimental results and detailed modeling analysis will be useful to improve plasma-based NOx production in other plasma reactors as well. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000800010600003 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 15.1 | Times cited | Open Access | OpenAccess | |
| Notes | This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 15.1 | ||
| Call Number | PLASMANT @ plasmant @c:irua:188283 | Serial | 7057 | ||
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| Author | Wang, Y.; Chen, Y.; Harding, J.; He, H.; Bogaerts, A.; Tu, X. | ||||
| Title | Catalyst-free single-step plasma reforming of CH4 and CO2 to higher value oxygenates under ambient conditions | Type | A1 Journal article | ||
| Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal |
Chem Eng J |
| Volume | 450 | Issue | Pages | 137860 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Direct conversion of CH4 and CO2 to liquid fuels and chemicals under mild conditions is appealing for biogas conversion and utilization but challenging due to the inert nature of both gases. Herein, we report a promising plasma process for the catalyst-free single-step conversion of CH4 and CO2 into higher value oxygenates (i.e., methanol, acetic acid, ethanol, and acetone) at ambient pressure and room temperature using a water-cooled dielectric barrier discharge (DBD) reactor, with methanol being the main liquid product. The distribution of liquid products could be tailored by tuning the discharge power, reaction temperature and residence time. Lower discharge powers (10–15 W) and reaction temperatures (5–20 ◦ C) were favourable for the production of liquid products, achieving the highest methanol selectivity of 43% at 5 ◦ C and 15 W. A higher discharge power and reaction temperature, on the other hand, produced more gaseous products, particularly H2 (up to 26% selectivity) and CO (up to 33% selectivity). In addition, varying these process parameters (discharge power, reaction temperature and residence time) resulted in a simultaneous change in key discharge properties, such as mean electron energy (Ee), electron density (ne) and specific energy input (SEI), all of which are essential determiners of plasma chemical reactions. According to the results of artificial neural network (ANN) models, the relative importance of these process parameters and key discharge indicators on reaction performance follows the order: discharge power > reaction temperature > residence time, and SEI > ne > Ee, respectively. This work provides new insights into the contributions and tuning mechanism of multiple parameters for optimizing the reaction performance (e.g., liquid production) in the plasma gas conversion process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000830813300004 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 15.1 | Times cited | Open Access | OpenAccess | |
| Notes | This project received funding from the European Union’s Horizon 2020 research and innovation program under the Marie SklodowskaCurie grant agreement No. 813393. | Approved | Most recent IF: 15.1 | ||
| Call Number | PLASMANT @ plasmant @c:irua:189502 | Serial | 7100 | ||
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| Author | Bosch, B.; Leleu, M.; Oustrière, P.; Sarcia, C.; Sureau, J.F.; Blommaert, W.; Gijbels, R.; Sadurski, A.; Vandelannoote, R.; Van Grieken, R.; Van 'T Dack, L.; | ||||
| Title | Hydrogeochemistry in the zinclead mining district of Les Malines (Gard, France) | Type | A1 Journal article | ||
| Year | 1986 | Publication | Chemical geology | Abbreviated Journal |
Chem Geol |
| Volume | 55 | Issue | 1/2 | Pages | 31-44 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Sensitive multi-element analysis techniques together with major-element and isotopic analyses were applied to spring, mine and surface waters in the vicinity of an important known zinclead deposit in a carbonate environment, in the Les Malines area (Gard, France). Both the dissolved and suspended phases were investigated, and concretions and sediments were also considered in some cases. This methodological test shows that the ore body leaves various clear fingerprints, such as the Zn, As, Sb, Pb and U levels in the dissolved phase, the sulfate increment and the δ 34S. Some of the elements in solution are controlled by slightly soluble compounds, e.g. Zn by smithsonite and hydrozincite, Ba by barite, and Pb by hydrocerussite. Mapping the saturation indices for these elements appears useful for displaying the hydrogeochemical anomaly. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1986C743300003 | Publication Date | 2003-08-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2541; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.524 | Times cited | 3 | Open Access | |
| Notes | Approved | CRYSTALLOGRAPHY 19/26 Q3 # PHYSICS, CONDENSED MATTER 53/67 Q4 # | |||
| Call Number | UA @ lucian @ c:irua:111481 | Serial | 1537 | ||
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| Author | Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. | ||||
| Title | Self-limiting oxidation in small-diameter Si nanowires | Type | A1 Journal article | ||
| Year | 2012 | Publication | Chemistry of materials | Abbreviated Journal |
Chem Mater |
| Volume | 24 | Issue | 11 | Pages | 2141-2147 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core I ultrathin SiO2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiOx (x <= 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000305092600021 | Publication Date | 2012-05-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 45 | Open Access | |
| Notes | Approved | Most recent IF: 9.466; 2012 IF: 8.238 | |||
| Call Number | UA @ lucian @ c:irua:99079 | Serial | 2976 | ||
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| Author | Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A. | ||||
| Title | Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation | Type | A1 Journal article | ||
| Year | 2011 | Publication | Chemistry of materials | Abbreviated Journal |
Chem Mater |
| Volume | 23 | Issue | 6 | Pages | 1414-1423 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000288291400011 | Publication Date | 2011-02-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 9 | Open Access | |
| Notes | Iwt; Fwo; Esteem 026019; Iap | Approved | Most recent IF: 9.466; 2011 IF: 7.286 | ||
| Call Number | UA @ lucian @ c:irua:87642 | Serial | 3605 | ||
| Permanent link to this record | |||||
| Author | Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | On the relative stabilities of the linear and triangular forms of B3N | Type | A1 Journal article | ||
| Year | 1993 | Publication | Chemical physics | Abbreviated Journal |
Chem Phys |
| Volume | 178 | Issue | Pages | 77-82 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1993MP94200006 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0301-0104; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.652 | Times cited | 9 | Open Access | |
| Notes | Approved | CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:6150 | Serial | 2453 | ||
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| Author | Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. | ||||
| Title | Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule | Type | A1 Journal article | ||
| Year | 1994 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 222 | Issue | Pages | 517-523 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1994NN02600016 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 14 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:10255 | Serial | 36 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. | ||||
| Title | Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules | Type | A1 Journal article | ||
| Year | 1994 | Publication | Chemical physics letters | Abbreviated Journal |
Chem Phys Lett |
| Volume | 226 | Issue | 5/6 | Pages | 475-483 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1994PE00500008 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 46 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:10256 | Serial | 37 | ||
| Permanent link to this record | |||||