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Author | Ghasemitarei, M.; Privat-Maldonado, A.; Yusupov, M.; Rahnama, S.; Bogaerts, A.; Ejtehadi, M.R. | ||||
Title | Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal Of Chemical Information And Modeling | Abbreviated Journal | J Chem Inf Model |
Volume | 62 | Issue | 1 | Pages | 129-141 |
Keywords | A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000740019000001 | Publication Date | 2022-01-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1549-9596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.6 | Times cited | Open Access | Not_Open_Access | |
Notes | Fonds Wetenschappelijk Onderzoek, 1200219N ; Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. | Approved | Most recent IF: 5.6 | ||
Call Number | PLASMANT @ plasmant @c:irua:185485 | Serial | 7050 | ||
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Author | Shaw, P.; Vanraes, P.; Kumar, N.; Bogaerts, A. | ||||
Title | Possible Synergies of Nanomaterial-Assisted Tissue Regeneration in Plasma Medicine: Mechanisms and Safety Concerns | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanomaterials | Abbreviated Journal | Nanomaterials-Basel |
Volume | 12 | Issue | 19 | Pages | 3397 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cold atmospheric plasma and nanomedicine originally emerged as individual domains, but are increasingly applied in combination with each other. Most research is performed in the context of cancer treatment, with only little focus yet on the possible synergies. Many questions remain on the potential of this promising hybrid technology, particularly regarding regenerative medicine and tissue engineering. In this perspective article, we therefore start from the fundamental mechanisms in the individual technologies, in order to envision possible synergies for wound healing and tissue recovery, as well as research strategies to discover and optimize them. Among these strategies, we demonstrate how cold plasmas and nanomaterials can enhance each other’s strengths and overcome each other’s limitations. The parallels with cancer research, biotechnology and plasma surface modification further serve as inspiration for the envisioned synergies in tissue regeneration. The discovery and optimization of synergies may also be realized based on a profound understanding of the underlying redox- and field-related biological processes. Finally, we emphasize the toxicity concerns in plasma and nanomedicine, which may be partly remediated by their combination, but also partly amplified. A widespread use of standardized protocols and materials is therefore strongly recommended, to ensure both a fast and safe clinical implementation. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000866927800001 | Publication Date | 2022-09-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2079-4991 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.3 | Times cited | Open Access | OpenAccess | |
Notes | This research was funded by the Methusalem Grant of UAntwerp, and the Department of Biotechnology (DBT) Ramalingaswami Re-entry Fellowship (BT/RLF/Re-entry/27/2019), as well as the Science and Engineering Research Board (SERB), Core Research Grant (CRG/2021/001935), Department of Science and Technology, India. | Approved | Most recent IF: 5.3 | ||
Call Number | PLASMANT @ plasmant @c:irua:191493 | Serial | 7108 | ||
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Author | Bogaerts, A.; Centi, G.; Hessel, V.; Rebrov, E. | ||||
Title | Challenges in unconventional catalysis | Type | A1 Journal article | ||
Year | 2023 | Publication | Catalysis today | Abbreviated Journal | |
Volume | 420 | Issue | Pages | 114180 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Catalysis science and technology increased efforts recently to progress beyond conventional “thermal” catalysis and face the challenges of net-zero emissions and electrification of production. Nevertheless, a better gaps and opportunities analysis is necessary. This review analyses four emerging areas of unconventional or less- conventional catalysis which share the common aspect of using directly renewable energy sources: (i) plasma catalysis, (ii) catalysis for flow chemistry and process intensification, (iii) application of electromagnetic (EM) fields to modulate catalytic activity and (iv) nanoscale generation at the catalyst interface of a strong local EM by plasmonic effect. Plasma catalysis has demonstrated synergistic effects, where the outcome is higher than the sum of both processes alone. Still, the underlying mechanisms are complex, and synergy is not always obtained. There is a crucial need for a better understanding to (i) design catalysts tailored to the plasma environment, (ii) design plasma reactors with optimal transport of plasma species to the catalyst surface, and (iii) tune the plasma conditions so they work in optimal synergy with the catalyst. Microfluidic reactors (flow chemistry) is another emerging sector leading to the intensification of catalytic syntheses, particularly in organic chemistry. New unconventional catalysts must be designed to exploit in full the novel possibilities. With a focus on (a) continuous-flow photocatalysis, (b) electrochemical flow catalysis, (c) microwave flow catalysis and (d) ultra sound flow activation, a series of examples are discussed, with also indications on scale-up and process indus trialisation. The third area discussed regards the effect on catalytic performances of applying oriented EM fields spanning several orders of magnitude. Under well-defined conditions, gas breakdown and, in some cases, plasma formation generates activated gas phase species. The EM field-driven chemical conversion processes depend further on structured electric/magnetic catalysts, which shape the EM field in strength and direction. Different effects influencing chemical conversion have been reported, including reduced activation energy, surface charging, hot spot generation, and selective local heating. The last topic discussed is complementary to the third, focusing on the possibility of tuning the photo- and electro-catalytic properties by creating a strong localised electrical field with a plasmonic effect. The novel possibilities of hot carriers generated by the plasmonic effect are also discussed. This review thus aims to stimulate the reader to make new, creative catalysis to address the challenges of reaching a carbon-neutral world. | ||||
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Language | Wos | 001004623300001 | Publication Date | 2023-05-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0920-5861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.3 | Times cited | Open Access | OpenAccess | |
Notes | The EU ERC Synergy SCOPE project supported this work (project ID 810182) “ Surface-COnfined fast-modulated Plasma for process and Energy intensification in small molecules conversion”. This review thus aims to stimulate the reader to make new, creative catalysis to address the challenges of reaching a carbon-neutral world. | Approved | Most recent IF: 5.3; 2023 IF: 4.636 | ||
Call Number | PLASMANT @ plasmant @c:irua:196446 | Serial | 7380 | ||
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Author | Ndayirinde, C.; Gorbanev, Y.; Ciocarlan, R.-G.; De Meyer, R.; Smets, A.; Vlasov, E.; Bals, S.; Cool, P.; Bogaerts, A. | ||||
Title | Plasma-catalytic ammonia synthesis : packed catalysts act as plasma modifiers | Type | A1 Journal article | ||
Year | 2023 | Publication | Catalysis today | Abbreviated Journal | |
Volume | 419 | Issue | Pages | 114156-12 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We studied the plasma-catalytic production of NH3 from H2 and N2 in a dielectric barrier discharge plasma reactor using five different Co-based catalysts supported on Al2O3, namely Co/Al2O3, CoCe/Al2O3, CoLa/Al2O3, CoCeLa/Al2O3 and CoCeMg/Al2O3. The catalysts were characterized via several techniques, including SEM-EDX, and their performance was compared. The best performing catalyst was found to be CoLa/Al2O3, but the dif-ferences in NH3 concentration, energy consumption and production rate between the different catalysts were limited under the same conditions (i.e. feed gas, flow rate and ratio, and applied power). At the same time, the plasma properties, such as the plasma power and current profile, varied significantly depending on the catalyst. Taken together, these findings suggest that in the production of NH3 by plasma catalysis, our catalysts act as plasma modifiers, i.e., they change the discharge properties and hence the gas phase plasma chemistry. Importantly, this effect dominates over the direct catalytic effect (as e.g. in thermal catalysis) defined by the chemistry on the catalyst surface. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000987221300001 | Publication Date | 2023-04-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0920-5861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.3 | Times cited | 3 | Open Access | OpenAccess |
Notes | 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 Methusalem project of the University of Antwerp. We also gratefully acknowledge the NH3-TPD analysis performed by Sander Bossier. | Approved | Most recent IF: 5.3; 2023 IF: 4.636 | ||
Call Number | UA @ admin @ c:irua:197268 | Serial | 8917 | ||
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Author | Van Turnhout, J.; Aceto, D.; Travert, A.; Bazin, P.; Thibault-Starzyk, F.; Bogaerts, A.; Azzolina-Jury, F. | ||||
Title | Observation of surface species in plasma-catalytic dry reforming of methane in a novel atmospheric pressure dielectric barrier discharge in situ IR cell | Type | A1 Journal article | ||
Year | 2022 | Publication | Catalysis Science & Technology | Abbreviated Journal | Catal Sci Technol |
Volume | 12 | Issue | 22 | Pages | 6676-6686 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We developed a novel in situ (i.e. inside plasma and during operation) IR dielectric barrier discharge cell allowing investigation of plasma catalysis in transmission mode, atmospheric pressure, flow conditions (WHSV similar to 0-50 000 mL g(-1) h(-1)), at relevant discharge voltages (similar to 0-50 kV) and frequencies (similar to 0-5 kHz). We applied it to study the IR-active surface species formed on a SiO2 support and on a 3 wt% Ru/SiO2 catalyst, which can help to reveal the important surface reaction mechanisms during the plasma-catalytic dry reforming of methane (DRM). Moreover, we present a technique for the challenging task of estimating the temperature of a catalyst sample in a plasma-catalytic system in situ and during plasma operation. We found that during the reaction, water is immediately formed at the SiO2 surface, and physisorbed formic acid is formed with a delay. As Ru/SiO2 is subject to greater plasma-induced heating than SiO2 (with a surface temperature increase in the range of 70-120 degrees C, with peaks up to 150 degrees C), we observe lower amounts of physisorbed water on Ru/SiO2, and less physisorbed formic acid formation. Importantly, the formation of surface species on the catalyst sample in our plasma-catalytic setup, as well as the observed conversions and selectivities in plasma conditions, can not be explained by plasma-induced heating of the catalyst surface, but must be attributed to other plasma effects, such as the adsorption of plasma-generated radicals and molecules, or the occurrence of Eley-Rideal reactions. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000865542600001 | Publication Date | 2022-10-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2044-4753; 2044-4761 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5 | |||
Call Number | UA @ admin @ c:irua:191389 | Serial | 7185 | ||
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Author | Adams, F.; Adriaens, A.; Bogaerts, A. | ||||
Title | Can plasma spectrochemistry assist in improving the accuracy of chemical analysis? | Type | A1 Journal article | ||
Year | 2002 | Publication | Analytica chimica acta | Abbreviated Journal | Anal Chim Acta |
Volume | 456 | Issue | Pages | 63-75 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000174676000007 | Publication Date | 2002-10-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2670; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.95 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 4.95; 2002 IF: 2.114 | |||
Call Number | UA @ lucian @ c:irua:38375 | Serial | 272 | ||
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Author | Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes | Type | A1 Journal article | ||
Year | 2017 | Publication | Biochimica et biophysica acta : G : general subjects | Abbreviated Journal | Bba-Gen Subjects |
Volume | 1861 | Issue | 1861 | Pages | 839-847 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability. Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane. Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage. General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play. |
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Language | Wos | 000397366200012 | Publication Date | 2017-01-27 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0304-4165 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.702 | Times cited | Open Access | OpenAccess | |
Notes | This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flem | Approved | Most recent IF: 4.702 | ||
Call Number | PLASMANT @ plasmant @ c:irua:140095 | Serial | 4413 | ||
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Author | Andersen, Ja.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad. | ||||
Title | Ammonia decomposition in a dielectric barrier discharge plasma: Insights from experiments and kinetic modeling | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemical engineering science | Abbreviated Journal | |
Volume | 271 | Issue | Pages | 118550 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Utilizing ammonia as a storage medium for hydrogen is currently receiving increased attention. A possible method to retrieve the hydrogen is by plasma-catalytic decomposition. In this work, we combined an experimental study, using a dielectric barrier discharge plasma reactor, with a plasma kinetic model, to get insights into the decomposition mechanism. The experimental results revealed a similar effect on the ammonia conversion when changing the flow rate and power, where increasing the specific energy input (higher power or lower flow rate) gave an increased conversion. A conversion as high as 82 % was achieved at a specific energy input of 18 kJ/Nl. Furthermore, when changing the discharge volume from 31 to 10 cm3, a change in the plasma distribution factor from 0.2 to 0.1 was needed in the model to best describe the conversions of the experiments. This means that a smaller plasma volume caused a higher transfer of energy through micro-discharges (non-uniform plasma), which was found to promote the decomposition of ammonia. These results indicate that it is the collisions between NH3 and the high-energy electrons that initiate the decomposition. Moreover, the rate of ammonia destruction was found by the model to be in the order of 1022 molecules/(cm3 s) during the micro-discharges, which is 5 to 6 orders of magnitude higher than in the afterglows. A considerable re-formation of ammonia was found to take place in the afterglows, limiting the overall conversion. In addition, the model revealed that implementation of packing material in the plasma introduced high concentrations of surface-bound hydrogen atoms, which introduced an additional ammonia re-formation pathway through an Eley-Rideal reaction with gas phase NH2. Furthermore, a more uniform plasma is predicted in the presence of MgAl2O4, which leads to a lower average electron energy during micro-discharges and a lower conversion (37 %) at a comparable residence time for the plasma alone (51 %). | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000946293200001 | Publication Date | 2023-02-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2509 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.7 | Times cited | Open Access | OpenAccess | |
Notes | We thank Topsoe A/S for providing the packing material used, the research group PLASMANT (UAntwerpen) for sharing their plasma kinetic model and allowing us to perform the calculations on their clusters, and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project. | Approved | Most recent IF: 4.7; 2023 IF: 2.895 | ||
Call Number | PLASMANT @ plasmant @c:irua:195204 | Serial | 7237 | ||
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Author | Meng, S.; Li, S.; Sun, S.; Bogaerts, A.; Liu, Y.; Yi, Y. | ||||
Title | NH3 decomposition for H2 production by thermal and plasma catalysis using bimetallic catalysts | Type | A1 Journal article | ||
Year | 2024 | Publication | Chemical engineering science | Abbreviated Journal | Chemical Engineering Science |
Volume | 283 | Issue | Pages | 119449 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma catalysis has emerged as a promising approach for driving thermodynamically unfavorable chemical reactions. Nevertheless, comprehending the mechanisms involved remains a challenge, leading to uncertainty about whether the optimal catalyst in plasma catalysis aligns with that in thermal catalysis. In this research, we explore this question by studying monometallic catalysts (Fe, Co, Ni and Mo) and bimetallic catalysts (Fe-Co, Mo- Co, Fe-Ni and Mo-Ni) in both thermal catalytic and plasma catalytic NH3 decomposition. Our findings reveal that the Fe-Co bimetallic catalyst exhibits the highest activity in thermal catalysis, the Fe-Ni bimetallic catalyst outperforms others in plasma catalysis, indicating a discrepancy between the optimal catalysts for the two catalytic modes in NH3 decomposition. Comprehensive catalyst characterization, kinetic analysis, temperature program surface reaction experiments and plasma diagnosis are employed to discuss the key factors influencing NH3 decomposition performance. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001105312500001 | Publication Date | 2023-10-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2509 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Universiteit Antwerpen, 32249 ; National Natural Science Foundation of China, 21503032 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; | Approved | Most recent IF: 4.7; 2024 IF: 2.895 | ||
Call Number | PLASMANT @ plasmant @c:irua:201009 | Serial | 8967 | ||
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Author | Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Huygh, S.; Bal, K.M.; Neyts, E.C. | ||||
Title | Temperature influence on the reactivity of plasma species on a nickel catalyst surface : an atomic scale study | Type | A1 Journal article | ||
Year | 2013 | Publication | Catalysis today | Abbreviated Journal | Catal Today |
Volume | 211 | Issue | Pages | 131-136 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In recent years, the potential use of hydrogen as a clean energy source has gained considerable attention. Especially H2 formation by Ni-catalyzed reforming of methane at elevated temperatures is an attractive process. However, a more fundamental knowledge at the atomic level is needed for a full comprehension of the reactions at the catalyst surface. In this contribution, we therefore investigate the H2 formation after CHx impacts on a Ni(1 1 1) surface in the temperature range 4001600 K, by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. While some H2 formation is already observed at the lower temperatures, substantial H2 formation is only obtained at elevated temperatures of 1400 K and above. At 1600 K, the H2 molecules are even the most frequently formed species. In direct correlation with the increasing dehydrogenation at elevated temperatures, an increased surface-to-subsurface C-diffusivity is observed as well. This study highlights the major importance of the temperature on the H2 formation. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000320697800020 | Publication Date | 2013-03-25 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0920-5861; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.636 | Times cited | 27 | Open Access | |
Notes | Approved | Most recent IF: 4.636; 2013 IF: 3.309 | |||
Call Number | UA @ lucian @ c:irua:108675 | Serial | 3500 | ||
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Author | Bogaerts, A.; Zhang, Q.-Z.; Zhang, Y.-R.; Van Laer, K.; Wang, W. | ||||
Title | Burning questions of plasma catalysis: Answers by modeling | Type | A1 Journal article | ||
Year | 2019 | Publication | Catalysis today | Abbreviated Journal | Catal Today |
Volume | 337 | Issue | Pages | 3-14 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma catalysis is promising for various environmental, energy and chemical synthesis applications, but the underlying mechanisms are far from understood. Modeling can help to obtain a better insight in these mechanisms. Some burning questions relate to the plasma behavior inside packed bed reactors and whether plasma can penetrate into catalyst pores. In this paper, we try to provide answers to these questions, by means of both fluid modeling and particle-in-cell/Monte Carlo collision simulations. We present a short overview of recent findings obtained in our group by means of modeling, i.e., the enhanced electric field near the contact points and the streamer propagation through the packing in packed bed reactors, as well as the plasma behavior in catalyst pores, to determine the minimum pore size in which plasma streamers can penetrate. | ||||
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Language | Wos | 000482179500002 | Publication Date | 2019-04-24 | |
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ISSN | 0920-5861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.636 | Times cited | 7 | Open Access | |
Notes | University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc”; “CryoEtch” within Horizon2020, 657304 702604 ;We would like to thank H.-H. Kim for performing experiments to validate the modeling of streamer propagation in packed bed reactors. We acknowledge financial support from the TOP-BOF project of the University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc” and “CryoEtch” within Horizon2020 (Grant Nos. 657304 and 702604). | Approved | Most recent IF: 4.636 | ||
Call Number | PLASMANT @ plasmant @c:irua:161775 | Serial | 5356 | ||
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Author | Yusupov, M.; Razzokov, J.; Cordeiro, R.M.; Bogaerts, A. | ||||
Title | Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture | Type | A1 Journal article | ||
Year | 2019 | Publication | Oxidative medicine and cellular longevity | Abbreviated Journal | Oxid Med Cell Longev |
Volume | 2019 | Issue | Pages | 1-11 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in the cell interior, which plays a role in cancer treatment. The underlying mechanisms of the transport of RONS across AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate the permeation of both hydrophilic (H<sub>2</sub>O<sub>2</sub>and OH) and hydrophobic (NO<sub>2</sub>and NO) RONS through AQP1. Our simulations show that these RONS can all penetrate across the pores of AQP1. The permeation free energy barrier of OH and NO is lower than that of H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>, indicating that these radicals may have easier access to the pore interior and interact with the amino acid residues of AQP1. We also study the effect of RONS-induced oxidation of both the phospholipids and AQP1 (i.e., sulfenylation of Cys<sub>191</sub>) on the transport of the above-mentioned RONS across AQP1. Both lipid and protein oxidation seem to slightly increase the free energy barrier for H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>permeation, while for OH and NO, we do not observe a strong effect of oxidation. The simulation results help to gain insight in the underlying mechanisms of the noticeable rise of CAP-induced RONS in cancer cells, thereby improving our understanding on the role of AQPs in the selective anticancer capacity of CAP. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000492999000001 | Publication Date | 2019-06-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1942-0900 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.593 | Times cited | 5 | Open Access | OpenAccess |
Notes | The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. M.Y. gratefully acknowledges Dr. U. Khalilov for the fruitful discussions. This work was financially supported by the Research Foundation Flanders (FWO) (grant number 1200219N). | Approved | Most recent IF: 4.593 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:160118 | Serial | 5180 | ||
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Author | Privat-Maldonado, A.; Schmidt, A.; Lin, A.; Weltmann, K.-D.; Wende, K.; Bogaerts, A.; Bekeschus, S. | ||||
Title | ROS from Physical Plasmas: Redox Chemistry for Biomedical Therapy | Type | A1 Journal article | ||
Year | 2019 | Publication | Oxidative medicine and cellular longevity | Abbreviated Journal | Oxid Med Cell Longev |
Volume | 2019 | Issue | Pages | 1-29 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Physical plasmas generate unique mixes of reactive oxygen and nitrogen species (RONS or ROS). Only a bit more than a decade ago, these plasmas, operating at body temperature, started to be considered for medical therapy with considerably little mechanistic redox chemistry or biomedical research existing on that topic at that time. Today, a vast body of evidence is available on physical plasma-derived ROS, from their spatiotemporal resolution in the plasma gas phase to sophisticated chemical and biochemical analysis of these species once dissolved in liquids. Data from<italic>in silico</italic>analysis dissected potential reaction pathways of plasma-derived reactive species with biological membranes, and<italic>in vitro</italic>and<italic>in vivo</italic>experiments in cell and animal disease models identified molecular mechanisms and potential therapeutic benefits of physical plasmas. In 2013, the first medical plasma systems entered the European market as class IIa devices and have proven to be a valuable resource in dermatology, especially for supporting the healing of chronic wounds. The first results in cancer patients treated with plasma are promising, too. Due to the many potentials of this blooming new field ahead, there is a need to highlight the main concepts distilled from plasma research in chemistry and biology that serve as a mechanistic link between plasma physics (how and which plasma-derived ROS are produced) and therapy (what is the medical benefit). This inevitably puts cellular membranes in focus, as these are the natural interphase between ROS produced by plasmas and translation of their chemical reactivity into distinct biological responses. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000493001000003 | Publication Date | 2019-10-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1942-0900 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.593 | Times cited | Open Access | ||
Notes | KW and SB acknowledge funding by the German Federal Ministry of Education and Research (grant numbers 03Z22DN11 and 03Z22DN12). The work of SB is further supported by the European Social Fund (grant number ESF/14-BM-A55-0006). APM and AB acknowledge funding by the Methusalem Project. AL acknowledges funding from the Research Foundation Flanders (grant number 12S9218N). APM thanks Yury Gorbanev for his assistance with the preparation of this review. | Approved | Most recent IF: 4.593 | ||
Call Number | PLASMANT @ plasmant @c:irua:163476 | Serial | 5373 | ||
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Author | Lin, A.; Biscop, E.; Breen, C.; Butler, S.J.; Smits, E.; Bogaerts, A.; Jakovljevic, V. | ||||
Title | Critical Evaluation of the Interaction of Reactive Oxygen and Nitrogen Species with Blood to Inform the Clinical Translation of Nonthermal Plasma Therapy | Type | A1 Journal article | ||
Year | 2020 | Publication | Oxidative Medicine And Cellular Longevity | Abbreviated Journal | Oxid Med Cell Longev |
Volume | 2020 | Issue | Pages | 1-10 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) | ||||
Abstract | Non-thermal plasma (NTP), an ionized gas generated at ambient pressure and temperature, has been an emerging technology for medical applications. Through controlled delivery of reactive oxygen and nitrogen species (ROS/RNS), NTP can elicit hormetic cellular responses, thus stimulating broad therapeutic effects. To enable clinical translation of the promising preclinical research into NTP therapy, a deeper understanding of NTP interactions with clinical substrates is profoundly needed. Since NTP-generated ROS/RNS will inevitably interact with blood in several clinical contexts, understanding their stability in this system is crucial. In this study, two medically relevant NTP delivery modalities were used to assess the stability of NTP-generated ROS/RNS in three aqueous solutions with increasing organic complexities: phosphate-buffered saline (PBS), blood plasma (BP), and processed whole blood. NTP-generated RNS collectively (NO2−, ONOO−), H2O2, and ONOO− exclusively were analyzed over time. We demonstrated that NTP-generated RNS and H2O2 were stable in PBS but scavenged by different components of the blood. While RNS remained stable in BP after initial scavenging effects, it was completely reduced in processed whole blood. On the other hand, H2O2 was completely scavenged in both liquids over time. Our previously developed luminescent probe europium(III) was used for precision measurement of ONOO− concentration. NTP-generated ONOO− was detected in all three liquids for up to at least 30 seconds, thus highlighting its therapeutic potential. Based on our results, we discussed the necessary considerations to choose the most optimal NTP modality for delivery of ROS/RNS to and via blood in the clinical context. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000600343500001 | Publication Date | 2020-12-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1942-0900 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.593 | Times cited | Open Access | ||
Notes | This work was supported in part by the Research Foundation Flanders grant 12S9218N (A.L.) ,12S9221N (A.L) and G044420N (A.B. and A.L). This work was also supported by the Methusalem grant (A.B.). | Approved | Most recent IF: NA | ||
Call Number | PLASMANT @ plasmant @c:irua:174000 | Serial | 6658 | ||
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Author | Wendelen, W.; Dzhurakhalov, A.A.; Peeters, F.M.; Bogaerts, A. | ||||
Title | Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation | Type | A1 Journal article | ||
Year | 2010 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 114 | Issue | 12 | Pages | 5652-5660 |
Keywords | A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000275855600044 | Publication Date | 2010-01-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 2 | Open Access | |
Notes | ; A.D. gratefully acknowledges Professor M. Hot (ULB, Brussels) for the basic MD-code that was modified further for the laser-induced melting processes. W.W, and A.D. are thankful to Professor L.V. Zhigilei for useful discussions and advices. The calculations were performed on the CALCUA computing facility of the University of Antwerp. This work was supported by the Belgian Science Policy (IAP). ; | Approved | Most recent IF: 4.536; 2010 IF: 4.524 | ||
Call Number | UA @ lucian @ c:irua:81391 | Serial | 402 | ||
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Author | Tinck, S.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Fluorinesilicon surface reactions during cryogenic and near room temperature etching | Type | A1 Journal article | ||
Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 118 | Issue | 51 | Pages | 30315-30324 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cyrogenic etching of silicon is envisaged to enable better control over plasma processing in the microelectronics industry, albeit little is known about the fundamental differences compared to the room temperature process. We here present molecular dynamics simulations carried out to obtain sticking probabilities, thermal desorption rates, surface diffusion speeds, and sputter yields of F, F2, Si, SiF, SiF2, SiF3, SiF4, and the corresponding ions on Si(100) and on SiF13 surfaces, both at cryogenic and near room temperature. The different surface behavior during conventional etching and cryoetching is discussed. F2 is found to be relatively reactive compared to other species like SiF03. Thermal desorption occurs at a significantly lower rate under cryogenic conditions, which results in an accumulation of physisorbed species. Moreover, ion incorporation is often observed for ions with energies of 30400 eV, which results in a relatively low net sputter yield. The obtained results suggest that the actual etching of Si, under both cryogenic and near room temperature conditions, is based on the complete conversion of the Si surface to physisorbed SiF4, followed by subsequent sputtering of these molecules, instead of direct sputtering of the SiF03 surface. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000347360200101 | Publication Date | 2014-11-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 11 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | |||
Call Number | UA @ lucian @ c:irua:122957 | Serial | 1239 | ||
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Author | Aerts, R.; Martens, T.; Bogaerts, A. | ||||
Title | Influence of vibrational states on CO2 splitting by dielectric barrier discharges | Type | A1 Journal article | ||
Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 116 | Issue | 44 | Pages | 23257-23273 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000310769300012 | Publication Date | 2012-10-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 112 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | |||
Call Number | UA @ lucian @ c:irua:101764 | Serial | 1659 | ||
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Author | Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. | ||||
Title | New mechanism for oxidation of native silicon oxide | Type | A1 Journal article | ||
Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 117 | Issue | 19 | Pages | 9819-9825 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000319649100032 | Publication Date | 2013-04-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 24 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | |||
Call Number | UA @ lucian @ c:irua:107989 | Serial | 2321 | ||
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Author | Neyts, E.C.; Bogaerts, A. | ||||
Title | Numerical study of the size-dependent melting mechanisms of nickel nanoclusters | Type | A1 Journal article | ||
Year | 2009 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 113 | Issue | 7 | Pages | 2771-2776 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.536; 2009 IF: 4.224 | |||
Call Number | UA @ lucian @ c:irua:76495 | Serial | 2410 | ||
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Author | Kolev, I.; Bogaerts, A. | ||||
Title | Numerical study of the sputtering in a dc magnetron | Type | A1 Journal article | ||
Year | 2009 | Publication | Journal of vacuum science and technology: A: vacuum surfaces and films | Abbreviated Journal | J Phys Chem C |
Volume | 27 | Issue | 1 | Pages | 20-28 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000263299600018 | Publication Date | 2009-02-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 66 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2009 IF: 4.224 | |||
Call Number | UA @ lucian @ c:irua:71634 | Serial | 2411 | ||
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Author | De Bie, C.; van Dijk, J.; Bogaerts, A. | ||||
Title | The Dominant Pathways for the Conversion of Methane into Oxygenates and Syngas in an Atmospheric Pressure Dielectric Barrier Discharge | Type | A1 Journal article | ||
Year | 2015 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 119 | Issue | 119 | Pages | 22331-22350 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A one-dimensional fluid model for a dielectric barrier discharge in CH4/O2 and CH4/CO2 gas mixtures is developed. The model describes the gas-phase chemistry for partial oxidation and for dry reforming of methane. The spatially averaged densities of the various plasma species are presented as a function of time and initial gas mixing ratio. Besides, the conversion of the inlet gases and the selectivities of the reaction products are calculated. Syngas, higher hydrocarbons, and higher oxygenates are typically found to be important reaction products. Furthermore, the main underlying reaction pathways for the formation of syngas, methanol, formaldehyde, and other higher oxygenates are determined. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000362385700010 | Publication Date | 2015-09-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 46 | Open Access | |
Notes | This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the Universiteit Antwerpen. The authors also acknowledge financial support from the IAP/7 (Interuniversity Attraction Pole) program “PSI-Physical Chemistry of Plasma- Surface Interactions” by the Belgian Federal Office for Science Policy (BELSPO) and from the Fund for Scientific Research Flanders (FWO). | Approved | Most recent IF: 4.536; 2015 IF: 4.772 | ||
Call Number | c:irua:128774 | Serial | 3960 | ||
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Author | Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A. | ||||
Title | Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale | Type | A1 Journal article | ||
Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 117 | Issue | 10 | Pages | 4957-4970 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000316308400010 | Publication Date | 2013-02-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 118 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | |||
Call Number | UA @ lucian @ c:irua:106516 | Serial | 2628 | ||
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Author | Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C. | ||||
Title | Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation | Type | A1 Journal article | ||
Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 117 | Issue | 11 | Pages | 5993-5998 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000316773000056 | Publication Date | 2013-02-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 59 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | |||
Call Number | UA @ lucian @ c:irua:107154 | Serial | 2636 | ||
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Author | Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. | ||||
Title | Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis | Type | A1 Journal article | ||
Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 116 | Issue | 39 | Pages | 20958-20965 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000309375700040 | Publication Date | 2012-09-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 37 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | |||
Call Number | UA @ lucian @ c:irua:101522 | Serial | 2640 | ||
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Author | Heijkers, S.; Snoeckx, R.; Kozák, T.; Silva, T.; Godfroid, T.; Britun, N.; Snyders, R.; Bogaerts, A. | ||||
Title | CO2 conversion in a microwave plasma reactor in the presence of N2 : elucidating the role of vibrational levels | Type | A1 Journal article | ||
Year | 2015 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 119 | Issue | 119 | Pages | 12815-12828 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A chemical kinetics model is developed for a CO2/N2 microwave plasma, focusing especially on the vibrational levels of both CO2 and N2. The model is used to calculate the CO2 and N2 conversion as well as the energy efficiency of CO2 conversion for different power densities and for N2 fractions in the CO2/N2 gas mixture ranging from 0 to 90%. The calculation results are compared with measurements, and agreements within 23% and 33% are generally found for the CO2 conversion and N2 conversion, respectively. To explain the observed trends, the destruction and formation processes of both CO2 and N2 are analyzed, as well as the vibrational distribution functions of both CO2 and N2. The results indicate that N2 contributes in populating the lower asymmetric levels of CO2, leading to a higher absolute CO2 conversion upon increasing N2 fraction. However, the effective CO2 conversion drops because there is less CO2 initially present in the gas mixture; thus, the energy efficiency also drops with rising N2 fraction. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000356317500005 | Publication Date | 2015-05-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 56 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2015 IF: 4.772 | |||
Call Number | c:irua:126325 | Serial | 3523 | ||
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Author | Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C. | ||||
Title | Selective Plasma Oxidation of Ultrasmall Si Nanowires | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages | 472-477 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000368562200057 | Publication Date | 2015-12-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 3 | Open Access | |
Notes | U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We thank Prof. A. C. T. van Duin for sharing the ReaxFF code. | Approved | Most recent IF: 4.536 | ||
Call Number | c:irua:130677 | Serial | 4002 | ||
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Author | Huygh, S.; Bogaerts, A.; Neyts, E.C. | ||||
Title | How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001) | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages | 21659-21669 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The adsorption, dissociation, and diffusion of CO2 on the anatase (001) surface was studied using DFT by means of the generalized gradient approximation using the Perdew−Burcke−Ernzerhof (PBE)-functional and applying corrections for long-range dispersion interactions. Different stable adsorption configurations were identified for the fully oxidized surface. The most stable adsorption configuration is the monodentated carbonate-like structure. Small energy barriers were identified for the conversion of a physisorbed to a chemisorbed configuration. CO2 dissociation is found to be unfeasible on the stoichiometric surface. The introduction of oxygen vacancy defects gives rise to new highly stable adsorption configurations with a stronger activation of the C−O bonds. This leads to the possibility of exothermic dissociation of CO2 with barriers up to 22.2 kcal/mol, corresponding to chemical lifetimes of less than 4 s at 300 K. These reactions cause a CO molecule to be formed, which will easily desorb, and the reduced surface to become oxidized. It is clear that oxygen vacancy defects play a key role in the catalytic activity of an anatase (001) surface. Oxygen vacancies play an important role in the dissociation of CO2 on the anatase (001) surface, and will play a significant role in complex problems, such as the catalytic conversion of CO2 to value-added chemicals. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000384626800055 | Publication Date | 2016-09-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 49 | Open Access | |
Notes | Stijn Huygh is funded as an aspirant of the Research Foundation Flanders (FWO, project number 11C0115N). This work was 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: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:136164 | Serial | 4291 | ||
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Author | Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst Pores | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages | 25923-25934 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma catalysis is gaining increasing interest for various environmental applications, but the crucial question is whether plasma can be created inside catalyst pores and under which conditions. In practice, various catalytic support materials are used, with various dielectric constants. We investigate here the influence of the dielectric constant on the plasma properties inside catalyst pores and in the sheath in front of the pores, for various pore sizes. The calculations are performed by a two-dimensional fluid model for an atmospheric pressure dielectric barrier discharge in helium. The electron impact ionization rate, electron temperature, electron and ion density, as well as the potential distribution and surface charge density, are analyzed for a better understanding of the discharge behavior inside catalyst pores. The results indicate that, in a 100 μm pore, the electron impact ionization in the pore, which is characteristic for the plasma generation inside the pore, is greatly enhanced for dielectric constants below 300. Smaller pore sizes only yield enhanced ionization for smaller dielectric constants, i.e., up to εr = 200, 150, and 50 for pore sizes of 50, 30, and 10 μm. Thus, the most common catalyst supports, i.e., Al2O3 and SiO2, which have dielectric constants around εr = 8−11 and 4.2, respectively, should allow more easily that microdischarges can be formed inside catalyst pores, even for smaller pore sizes. On the other hand, ferroelectric materials with dielectric constants above 300 never seem to yield plasma enhancement inside catalyst pores, not even for 100 μm pore sizes. Furthermore, it is clear that the dielectric constant of the material has a large effect on the extent of plasma enhancement inside the catalyst pores, especially in the range between εr = 4 and εr = 200. The obtained results are explained in detail based on the surface charge density at the pore walls, and the potential distribution and electron temperature inside and above the pores. The results obtained with this model are important for plasma catalysis, as the production plasma species in catalyst pores might affect the catalyst properties, and thus improve the applications of plasma catalysis. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000388429100029 | Publication Date | 2016-11-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 34 | Open Access | |
Notes | This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant G.0217.14N), the National Natural Science Foundation of China (Grant 11405019), and the China Postdoctoral Science Foundation (Grant 2015T80244). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the University of Antwerp. | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:138602 | Serial | 4319 | ||
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Author | De Bie, C.; van Dijk, J.; Bogaerts, A. | ||||
Title | CO2Hydrogenation in a Dielectric Barrier Discharge Plasma Revealed | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages | 25210-25224 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The hydrogenation of carbon dioxide in a dielectric barrier discharge plasma is studied with a one-dimensional fluid model. The spatially averaged densities of the most important end products formed in the CO2/H2 mixture are determined as a function of the initial gas mixing ratio. CO and H2O are found to be present at the highest densities and to a lower content also CH4, C2H6, CH2O, CH3OH, O2, and some other higher hydrocarbons and oxygenates. The main underlying reaction pathways for the conversion of the inlet gases and the formation of CO, CH4, CH2O, and CH3OH are pointed out for various gas mixing ratios. The CO2 conversion and the production of value added products is found to be quite low, also in comparison to a CO2/CH4 mixture, and this can be explained by the model. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000387737900007 | Publication Date | 2016-11-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 16 | Open Access | |
Notes | Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek; | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:140082 c:irua:139167 | Serial | 4414 | ||
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Author | Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale | Type | A1 Journal article | ||
Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 121 | Issue | 121 | Pages | 5787-5799 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000396969900037 | Publication Date | 2017-03-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 5 | Open Access | OpenAccess |
Notes | Fonds Wetenschappelijk Onderzoek, G012413N ; | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:142202 | Serial | 4537 | ||
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