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Author |
Aghaei, M.; Lindner, H.; Bogaerts, A. |
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Title |
Effect of a mass spectrometer interface on inductively coupled plasma characteristics : a computational study |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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Volume |
27 |
Issue |
4 |
Pages |
604-610 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
An inductively coupled plasma connected to a mass spectrometer interface (sampling cone) is computationally investigated. Typical plasma characteristics, such as gas flow velocity, plasma temperature and electron density, are calculated in two dimensions (cylindrical symmetry) and compared with and without a mass spectrometer sampling interface. The results obtained from our model compare favorably with experimental data reported in the literature. A dramatic increase in the plasma velocity is reported in the region close to the interface. Furthermore, a cooled metal interface lowers the plasma temperature and electron density on the axial channel very close to the sampling cone but the corresponding values in the off axial regions are increased. Therefore, the effect of the interface strongly depends on the measurement position. It is shown that even a small shift from the actual position of the sampler leads to a considerable change of the results. |
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London |
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Wos |
000301496700005 |
Publication Date |
2012-02-22 |
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Series Issue |
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Edition |
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ISSN |
0267-9477;1364-5544; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.379 |
Times cited |
18 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.379; 2012 IF: 3.155 |
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Call Number |
UA @ lucian @ c:irua:97386 |
Serial |
791 |
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Permanent link to this record |
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Author |
Paulussen, S.; Sels, B.; Bogaerts, A.; Paul, J. |
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Title |
Een tweede leven voor broeikasgassen? |
Type |
A2 Journal article |
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Year |
2008 |
Publication |
Het ingenieursblad : maandblad van de Koninklijke Vlaamse Ingenieursvereniging KVIV |
Abbreviated Journal |
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Volume |
77 |
Issue |
3 |
Pages |
16-20 |
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Keywords |
A2 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Place of Publication |
Antwerpen |
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Publication Date |
0000-00-00 |
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Edition |
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ISSN |
0020-1235 |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:82308 |
Serial |
3765 |
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Permanent link to this record |
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Author |
Li, S.; Liu, C.; Bogaerts, A.; Gallucci, F. |
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Title |
Editorial: Special issue on CO2 utilization with plasma technology |
Type |
Editorial |
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Year |
2022 |
Publication |
Journal Of Co2 Utilization |
Abbreviated Journal |
J Co2 Util |
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Volume |
61 |
Issue |
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Pages |
102017 |
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Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma technology has advanced significantly in recent years, with application ranging from chemical conversion, to surface treatment, material development and several other fields. Special attention has been paid to the development of possible novel approaches for the conversion of chemicals in a more sustainable way. Plasma technology offers advantages over thermochemical routes such as high process versatility, mild reaction condition, one-step synthesis, fast reaction and instant control. More importantly, it can be easily combined with electricity generated from various renewable sources and is suitable for energy storage via the conversion of intermittent renewable energy into carbon-neutral fuels or other chemicals. In recent years, there has been a growing interest in the development of plasma technology for CO2 utilization. Investigation on different reactions such as CO2 splitting, dry reforming of methane (DRM) and CO2 hydrogenation with different types of plasma reactors and catalysts have been reported by researchers worldwide. Although technological maturity still needs to be increased, the potential of plasma has been well-recognized by the scientific community and industry. More research output in the future is expected as a result of intensive research activities and various kinds of investment. In this context, we present this special issue on CO2 utilization with plasma technology, which collects 22 articles, covering topics in related areas such as plasma reactor design, plasma catalysis, plasmamaterial interaction, modeling and new ideas for possible applications. |
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Wos |
000798071200005 |
Publication Date |
0000-00-00 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2212-9820 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
7.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 7.7 |
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Call Number |
PLASMANT @ plasmant @c:irua:188287 |
Serial |
7058 |
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Permanent link to this record |
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Author |
Bogaerts, A. |
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Title |
Editorial Catalysts: Special Issue on Plasma Catalysis |
Type |
Editorial |
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Year |
2019 |
Publication |
Catalysts |
Abbreviated Journal |
Catalysts |
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Volume |
9 |
Issue |
2 |
Pages |
196 |
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Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, N2 fixation for the synthesis of NH3 or NOx, and CH4 conversion into higher hydrocarbons or oxygenates [...] |
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Wos |
000460702200090 |
Publication Date |
2019-02-21 |
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Edition |
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ISSN |
2073-4344 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.082 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.082 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159153 |
Serial |
5166 |
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Permanent link to this record |
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Author |
van Grieken, R.; Bogaerts, A.; Janssens, K. |
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Title |
Editorial |
Type |
Editorial |
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Year |
2006 |
Publication |
Spectrochimica acta: part A: molecular spectroscopy |
Abbreviated Journal |
Spectrochim Acta A |
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Volume |
64 |
Issue |
5 |
Pages |
1089 |
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Keywords |
Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Place of Publication |
Oxford |
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Wos |
000240093100001 |
Publication Date |
2006-07-08 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1386-1425; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.536 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.536; 2006 IF: 1.270 |
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Call Number |
UA @ lucian @ c:irua:58915 |
Serial |
788 |
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Permanent link to this record |
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Author |
Chen, Z.Y.; Bogaerts, A.; Depla, D.; Ignatova, V. |
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Title |
Dynamic Monte Carlo simulation for reactive sputtering of aluminium |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Nuclear instruments and methods in physics research: B |
Abbreviated Journal |
Nucl Instrum Meth B |
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Volume |
207 |
Issue |
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Pages |
415-423 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Wos |
000184051300006 |
Publication Date |
2003-03-25 |
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Edition |
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ISSN |
0168-583X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.109 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.109; 2003 IF: 1.041 |
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Call Number |
UA @ lucian @ c:irua:44016 |
Serial |
762 |
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Permanent link to this record |
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Author |
Trenchev, G.; Bogaerts, A. |
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Title |
Dual-vortex plasmatron: A novel plasma source for CO2 conversion |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Co2 Utilization |
Abbreviated Journal |
J Co2 Util |
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Volume |
39 |
Issue |
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Pages |
101152 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Atmospheric pressure gliding arc (GA) discharges are gaining increasing interest for CO2 conversion and other gas conversion applications, due to their simplicity and high energy efficiency. However, they are characterized by some drawbacks, such as non-uniform gas treatment, limiting the conversion, as well as the development of a hot cathode spot, resulting in severe electrode degradation. In this work, we built a dual-vortex plasmatron, which is a GA plasma reactor with innovative electrode configuration, to solve the above problems. The design aims to improve the CO2 conversion capability of the GA reactor by elongating the arc in two directions, to increase the residence time of the gas inside the arc, and to actively cool the cathode spot by rotation of the arc and gas convection. The measured CO2 conversion and corresponding energy efficiency indeed look very promising. In addition, we developed a fluid dynamics non-thermal plasma model with argon chemistry, to study the arc behavior in the reactor and to explain the experimental results. |
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Wos |
000546648400008 |
Publication Date |
2020-03-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2212-9820 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.7 |
Times cited |
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Open Access |
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Notes |
Fund for Scientific Research – Flanders, G.0383.16N 11U53.16N ; Hercules Foundation, the Flemish Government; UAntwerpen; We acknowledge financial support from the Fund for Scientific Research – Flanders (FWO); grant numbers G.0383.16N and 11U53.16N. 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 would also like to thank G. Van Loon from the University of Antwerp for building the DVP reactor. |
Approved |
Most recent IF: 7.7; 2020 IF: 4.292 |
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Call Number |
PLASMANT @ plasmant @c:irua:167593 |
Serial |
6356 |
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Permanent link to this record |
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Author |
Shaw, P. |
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Title |
Dual action of reactive species as signal and stress agents in plasma medicine : combined computational and experimental research |
Type |
Doctoral thesis |
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Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
191 p. |
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Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) |
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Abstract |
Reactive oxygen and nitrogen species (RONS) generated by cold atmospheric plasma (CAP) can activate discrete signaling transduction pathways or disrupt redox cellular homeostasis, depending on their concentration. This makes that CAP possesses therapeutic potential towards wound healing, cancer, and other diseases. In order to effectively use CAP in the clinic, a clear understanding of the interaction of RONS with biomolecules (lipids, proteins and nucleic acids) from the atomic to the macro scale, and their biological significance, is needed. In this work, I have therefore studied the dual role of CAP-derived RONS, i.e., (i) in the signaling pathways involved in wound healing, and (ii) in their reaction with biomolecules to cause oxidation-mediated damage. I performed computer simulations to provide fundamental insight about the occurring processes that are difficult or even impossible to obtain experimentally. Furthermore, next to computational studies, I used both 2D and 3D tissue cultures. 3D model allows proliferation in a more physiologically relevant geometry that stimulates the production of extracellular matrix proteins. I investigated the treatment of human gingival fibroblasts with low doses of CAP-generated RONS. This treatment demonstrated that it can inhibit colony formation but does not induce cell death, induce the expression of metalloprotease proteins, induce extracellular matrix degradation, and promote cell migration, which could result in enhanced wound healing. In contrast, at high concentrations, RONS can disrupt the cell membrane integrity and induce cancer cell death through oxidative stress-mediated pathways. I discovered how oxidation of the cell membrane (lipid-peroxidation) can facilitate the access of a drug (Melittin) into cancer cells, and in this way, reduce the required therapeutic dose of Melittin in melanoma and breast cancer cells (demonstrated using in vitro, in ovo and in silico approaches). Furthermore, I studied how excessive lipid-oxidation in chemoresistant pancreatic cancer cells promotes ferroptotic cell death. This was due to the stimulation of the iron-dependent Fenton reaction by targeting a redox specific signaling network. However, upon oxidative stress, cells protect themselves via a sophisticated intracellular antioxidant system that involves the regulation of glutathione/glutathione peroxidase 4 (lipid repair enzyme). Cancer cells exhibited increased levels of intracellular RONS due to their hyper metabolism, leading to high expression of anti-oxidant systems. I therefore focus on the effect of reactive species on the intracellular anti-oxidant system and corresponding DNA damages in both temozolomide-sensitive as well as temozolomide-resistant glioblastoma spheroids, in a 3-dimensional tumor model with a more complex tumor microenvironment than cell monolayers. |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:183751 |
Serial |
7828 |
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Permanent link to this record |
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Author |
Wanten, B.; Maerivoet, S.; Vantomme, C.; Slaets, J.; Trenchev, G.; Bogaerts, A. |
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Title |
Dry reforming of methane in an atmospheric pressure glow discharge: Confining the plasma to expand the performance |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Co2 Utilization |
Abbreviated Journal |
J Co2 Util |
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Volume |
56 |
Issue |
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Pages |
101869 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We present a confined atmospheric pressure glow discharge plasma reactor, with very good performance towards dry reforming of methane, i.e., CO2 and CH4 conversion of 64 % and 94 %, respectively, at an energy cost of 3.5–4 eV/molecule (or 14–16 kJ/L). This excellent performance is among the best reported up to now for all types of plasma reactors in literature, and is due to the confinement of the plasma, which maximizes the fraction of gas passing through the active plasma region. The main product formed is syngas, with H2O and C2H2 as byproducts. We developed a quasi-1D chemical kinetics model, showing good agreement with the experimental results, which provides a thorough insight in the reaction pathways underlying the conversion of CO2 and CH4 and the formation of the different products. |
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Wos |
000740230000002 |
Publication Date |
2021-12-23 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2212-9820 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Vlaamse regering; European Research Council, 810182 ; Herculesstichting; European Research Council; Horizon 2020 Framework Programme; Universiteit Antwerpen; This project has received funding from 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. Finally, we thank T. Kenis, J. Van den Hoek, and T. Breugelmans from the University of Antwerp, for per forming the liquid analysis. |
Approved |
Most recent IF: 7.7 |
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Call Number |
PLASMANT @ plasmant @c:irua:185163 |
Serial |
6899 |
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Permanent link to this record |
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Author |
Zhang, L.; Heijkers, S.; Wang, W.; Martini, L.M.; Tosi, P.; Yang, D.; Fang, Z.; Bogaerts, A. |
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Title |
Dry reforming of methane in a nanosecond repetitively pulsed discharge: chemical kinetics modeling |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
31 |
Issue |
5 |
Pages |
055014 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Nanosecond pulsed discharge plasma shows a high degree of non-equilibrium, and exhibits relatively high conversions in the dry reforming of methane. To further improve the application, a good insight of the underlying mechanisms is desired. We developed a chemical kinetics model to explore the underlying plasma chemistry in nanosecond pulsed discharge. We compared the calculated conversions and product selectivities with experimental results, and found reasonable agreement in a wide range of specific energy input. Hence, the chemical kinetics model is able to provide insight in the underlying plasma chemistry. The modeling results predict that the most important dissociation reaction of CO<sub>2</sub>and CH<sub>4</sub>is electron impact dissociation. C<sub>2</sub>H<sub>2</sub>is the most abundant hydrocarbon product, and it is mainly formed upon reaction of two CH<sub>2</sub>radicals. Furthermore, the vibrational excitation levels of CO<sub>2</sub>contribute for 85% to the total dissociation of CO<sub>2</sub>. |
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Wos |
000797660000001 |
Publication Date |
2022-05-01 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
China Scholarship Council; National Natural Science Foundation of China, 11965018 ; This work is supported by the National Natural Science Foundation of China (Grant Nos. 52077026, 11965018), L Zhang was also supported by the China Scholarship Council (CSC). Data availability statement The data that support the findings of this study are available upon reasonable request from the authors. |
Approved |
Most recent IF: 3.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:188537 |
Serial |
7069 |
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Permanent link to this record |
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Author |
Cleiren, E.; Heijkers, S.; Ramakers, M.; Bogaerts, A. |
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Title |
Dry Reforming of Methane in a Gliding Arc Plasmatron: Towards a Better Understanding of the Plasma Chemistry |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
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Volume |
10 |
Issue |
20 |
Pages |
4025-4036 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Dry reforming of methane (DRM) in a gliding arc plasmatron is studied for different CH4 fractions in the mixture. The CO2 and CH4 conversions reach their highest values of approximately 18 and 10%, respectively, at 25% CH4 in the gas mixture, corresponding to an overall energy cost of 10 kJ L@1 (or 2.5 eV per molecule) and an energy efficiency of 66%. CO and H2 are the major products, with the formation of smaller fractions of C2Hx (x=2, 4, or 6) compounds and H2O. A chemical kinetics model is used to investigate the underlying chemical processes. The calculated CO2 and CH4 conversion and the energy efficiency are in good agreement with the experimental data. The model calculations reveal that the reaction of CO2 (mainly at vibrationally excited levels) with H radicals is mainly responsible for
the CO2 conversion, especially at higher CH4 fractions in the mixture, which explains why the CO2 conversion increases with increasing CH4 fraction. The main process responsible for CH4 conversion is the reaction with OH radicals. The excellent energy efficiency can be explained by the non-equilibrium character of the plasma, in which the electrons mainly activate the gas molecules, and by the important role of the vibrational kinetics of CO2. The results demonstrate that a gliding arc plasmatron is very promising for DRM. |
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Wos |
000413565100012 |
Publication Date |
2017-10-02 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1864-5631 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.226 |
Times cited |
23 |
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Federaal Wetenschapsbeleid; |
Approved |
Most recent IF: 7.226 |
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Call Number |
PLASMANT @ plasmant @c:irua:146665 |
Serial |
4759 |
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Permanent link to this record |
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Author |
Wang, J.; Zhang, K.; Meynen, V.; Bogaerts, A. |
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Title |
Dry reforming in a dielectric barrier discharge reactor with non-uniform discharge gap : effects of metal rings on the discharge behavior and performance |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
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Volume |
|
Issue |
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Pages |
142953-29 |
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Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The application of dielectric barrier discharge (DBD) plasma reactors is promising in various environmental and energy processes, but is limited by their low energy yield. In this study, we put a number of stainless steel rings over the inner electrode rod of the DBD reactor to change the local discharge gap and electric field, and we studied the dry reforming performance. At 50 W supplied power, the metal rings mostly have a negative impact on the performance, which we attribute to the non-uniform spatial distribution of the discharges caused by the rings. However, at 30 W supplied power, the energy yield is higher than at 50 W and the placement of the rings improves the performance of the reactor. More rings and with a larger cross-sectional diameter can further improve the performance. The reactor with 20 rings with a 3.2 mm cross-sectional diameter exhibits the best performance in this study. Compared to the reactor without rings, it increases the CO2 conversion from 7% to 16 %, the CH4 conversion from 12% to 23%, and the energy yield from 0.05 mmol/kJ supplied power to 0.1 mmol/kJ (0.19 mmol/kJ if calculated from the plasma power), respectively. The presence of the rings increases the local electric field, the displaced charge and the discharge fraction, and also makes the discharge more stable and with more uniform intensity. It also slightly improves the selectivity to syngas. The performance improvement observed by placing stainless steel rings in this study may also be applicable to other plasma-based processes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000986051300001 |
Publication Date |
2023-04-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15.1 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 15.1; 2023 IF: 6.216 |
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Call Number |
UA @ admin @ c:irua:195603 |
Serial |
7264 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Chen, Z.; Autrique, D. |
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Title |
Double pulse laser ablation and laser induced breakdown spectroscopy: a modeling investigation |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
63 |
Issue |
7 |
Pages |
746-754 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000258175000003 |
Publication Date |
2008-04-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.241 |
Times cited |
56 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.241; 2008 IF: 2.853 |
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Call Number |
UA @ lucian @ c:irua:69248 |
Serial |
756 |
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Permanent link to this record |
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Author |
Tampieri, F.; Espona-Noguera, A.; Labay, C.; Ginebra, M.-P.; Yusupov, M.; Bogaerts, A.; Canal, C. |
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Title |
Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Biomaterials Science |
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
|
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
In the last decades, non-thermal plasma has been extensively investigated as a relevant tool for various biomedical applications, ranging from tissue decontamination to regeneration and from skin treatment to tumor therapies. This high versatility is due to the different kinds and amount of reactive oxygen and nitrogen species that can be generated during a plasma treatment and put in contact with the biological target. Some recent studies report that solutions of biopolymers with the ability to generate hydrogels, when treated with plasma, can enhance the generation of reactive species and influence their stability, resulting thus in the ideal media for indirect treatments of biological targets. The direct effects of the plasma treatment on the structure of biopolymers in water solution, as well as the chemical mechanisms responsible for the enhanced generation of RONS, are not yet fully understood. In this study, we aim at filling this gap by investigating, on the one hand, the nature and extent of the modifications induced by plasma treatment in alginate solutions, and, on the other hand, at using this information to explain the mechanisms responsible for the enhanced generation of reactive species as a consequence of the treatment. The approach we use is twofold: (i) investigating the effects of plasma treatment on alginate solutions, by size exclusion chromatography, rheology and scanning electron microscopy and (ii) study of a molecular model (glucuronate) sharing its chemical structure, by chromatography coupled with mass spectrometry and by molecular dynamics simulations. Our results point out the active role of the biopolymer chemistry during direct plasma treatment. Short-lived reactive species, such as OH radicals and O atoms, can modify the polymer structure, affecting its functional groups and causing partial fragmentation. Some of these chemical modifications, like the generation of organic peroxide, are likely responsible for the secondary generation of long-lived reactive species such as hydrogen peroxide and nitrite ions. This is relevant in view of using biocompatible hydrogels as vehicles for storage and delivery reactive species for targeted therapies. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000973699000001 |
Publication Date |
2023-04-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
2047-4830 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.6 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
Agència de Gestió d’Ajuts Universitaris i de Recerca, SGR2022-1368 ; H2020 European Research Council, 714793 ; European Cooperation in Science and Technology, CA19110 CA20114 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; We thank Gonzalo Rodríguez Cañada and Xavier Solé-Martí (Universitat Politècnica de Catalunya) for help in collecting some of the experimental data and for the useful discussions. This work has been primarily funded by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 714793). The authors acknowledge MINECO for PID2019103892RB-I00/AEI/10.13039/501100011033 project (CC). The authors belong to SGR2022-1368 (FT, AEN, CL, MPG, CC) and acknowledge Generalitat de Catalunya for the ICREA Academia Award for Excellence in Research of CC. We thank also COST Actions CA20114 (Therapeutical Applications of Cold Plasmas) and CA19110 (Plasma Applications for Smart and Sustainable Agriculture) for the stimulating environment provided. |
Approved |
Most recent IF: 6.6; 2023 IF: 4.21 |
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Call Number |
PLASMANT @ plasmant @c:irua:196773 |
Serial |
8794 |
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Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
Journal Of Physical Chemistry A |
Abbreviated Journal |
J Phys Chem A |
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Volume |
126 |
Issue |
20 |
Pages |
3080-3089 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000804119800003 |
Publication Date |
2022-05-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
1089-5639; 1520-5215 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.9 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.9 |
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Call Number |
UA @ admin @ c:irua:189023 |
Serial |
7146 |
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Permanent link to this record |
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Author |
Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. |
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Title |
Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Archives Of Biochemistry And Biophysics |
Abbreviated Journal |
Arch Biochem Biophys |
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Volume |
717 |
Issue |
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Pages |
109136 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000767632000001 |
Publication Date |
2022-01-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-9861 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.9 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. 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: 3.9 |
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Call Number |
PLASMANT @ plasmant @c:irua:185874 |
Serial |
6905 |
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Permanent link to this record |
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Author |
Adriaens, A.; Goossens, D.; Pijpers, A.; Van Tendeloo, G.; Gijbels, R. |
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Title |
Dissolution study of potassium feldspars using hydrothermally treated sanidine as an example |
Type |
A1 Journal article |
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Year |
1999 |
Publication |
Surface and interface analysis |
Abbreviated Journal |
Surf Interface Anal |
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Volume |
27 |
Issue |
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Pages |
8-23 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000078240800002 |
Publication Date |
2002-09-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0142-2421;1096-9918; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.132 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.132; 1999 IF: 1.705 |
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Call Number |
UA @ lucian @ c:irua:22726 |
Serial |
741 |
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Permanent link to this record |
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Author |
Wang, L.; Wen, D.-Q.; Zhang, Q.-Z.; Song, Y.-H.; Zhang, Y.-R.; Wang, Y.-N. |
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Title |
Disruption of self-organized striated structure induced by secondary electron emission in capacitive oxygen discharges |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
28 |
Issue |
5 |
Pages |
055007 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Self-organized striated structure has been observed experimentally and numerically in CF4 plasmas in radio-frequency capacitively coupled plasmas recently (Liu et al 2016 Phys. Rev. Lett. 116 255002). In this work, the striated structure is investigated in a capacitively coupled oxygen discharge with the introduction of the effect from the secondary electron emission, based on a particle-in-cell/Monte Carlo collision model. As we know, the transport of positive and negative ions plays a key role in the formation of striations in electronegative gases, for which, the electronegativity needs to be large enough. As the secondary electron emission increases, electrons in the sheaths gradually contribute more ionization to the discharge. Meanwhile, the increase of the electron density, especially in the plasma bulk, leads to an increased electrical conductivity and a reduced bulk electric field, which would shield the ions' mobility. These changes result in enlarged striation gaps. And then, with more emitted electrons, obvious disruption of the striations is observed accompanied with a transition of electron heating mode. Due to the weakened field, the impact ionization in the plasma bulk is attenuated, compared with the enhanced ionization caused by secondary electrons. This would lead to the electron heating mode transition from striated (STR) mode to gamma-mode. Besides, our investigation further reveals that gamma-mode is more likely to dominate the discharge under high gas pressures or driving voltages. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000467827800001 |
Publication Date |
2019-04-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 13.05.2020
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Notes |
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Approved |
Most recent IF: 3.302 |
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Call Number |
UA @ admin @ c:irua:160365 |
Serial |
5270 |
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Permanent link to this record |
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Author |
Marimuthu, P.; Razzokov, J.; Eshonqulov, G. |
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Title |
Disruption of conserved polar interactions causes a sequential release of Bim mutants from the canonical binding groove of Mcl1 |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
International Journal Of Biological Macromolecules |
Abbreviated Journal |
Int J Biol Macromol |
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Volume |
158 |
Issue |
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Pages |
364-374 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Mcl1 is an important anti-apoptotic member of the Bcl2 family proteins that are upregulated in several cancer malignancies. The canonical binding groove (CBG) located at the surface of Mcl1 exhibits a critical role in binding partners selectively via the BH3-domain of pro-apoptotic Bcl2 family members that trigger the downregulation of Mcl1 function. There are several crystal structures of point-mutated pro-apoptotic Bim peptides in complex with Mcl1. However, the mechanistic effects of such point-mutations towards peptide binding and complex stability still remain unexplored. Here, the effects of the reported point mutations in Bim peptides and their binding mechanisms to Mcl1 were computationally evaluated using atomistic-level steered molecular dynamics (SMD) simulations. A range of external-forces and constant-velocities were applied to the Bim peptides to uncover the mechanistic basis of peptide dissociation from the CBG of Mcl1. Although the peptides showed similarities in their dissociation pathways, the peak rupture forces varied significantly. According to simulations results, the disruption of the conserved polar contacts at the complex interface causes a sequential release of the peptides from the CBG of Mcl1. Overall, the results obtained from the current study may provide valuable insights for the development of novel anti-cancer peptide-inhibitors that can downregulate Mcl1’s function. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000564486400010 |
Publication Date |
2020-05-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0141-8130 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.2 |
Times cited |
|
Open Access |
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Notes |
P.M. gratefully acknowledges the Sigrid Jusélius Foundation, Joe, Pentti and Tor Borg Memorial Fund for computational and laboratory infrastructure, the Bioinformatics infrastructure facility supported by Biocenter Finland, CSC-IT Center for Science (Project: 2000461) for the high performance computational facility; Prof. Outi Salo-Ahen, SBL, Pharmacy, Åbo Akademi University and Prof. Olli Pentikäinen, MedChem, University of Turku for valuable discussion; Dr. Jukka Lehtonen for the IT support; and specially thanks Prof. Mark Johnson, SBL, Åbo Akademi University, for providing the lab facility. |
Approved |
Most recent IF: 8.2; 2020 IF: 3.671 |
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Call Number |
PLASMANT @ plasmant @c:irua:169231 |
Serial |
6365 |
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Permanent link to this record |
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Author |
Pattyn, C.; Maira, N.; Buddhadasa, M.; Vervloessem, E.; Iseni, S.; Roy, N.C.; Remy, A.; Delplancke, M.-P.; De Geyter, N.; Reniers, F. |
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Title |
Disproportionation of nitrogen induced by DC plasma-driven electrolysis in a nitrogen atmosphere |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
24 |
Issue |
18 |
Pages |
7100-7112 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Nitrogen disproportionation i.e. its simultaneous conversion to compounds of higher (NOx) and lower (NH3) oxidation states in a N-2 DC plasma-driven electrolysis process with a plasma cathode is investigated. This type of plasma-liquid interaction exhibits a growing interest for many applications, in particular nitrogen fixation where it represents a green alternative to the Haber-Bosch process. Optical emission spectroscopy, FTIR and electrochemical sensing systems are used to characterize the gas phase physico-chemistry while the liquid phase is analyzed via ionic chromatography and colorimetric assays. Experiments suggest that lowering the discharge current enhances nitrogen reduction and facilitates the transfer of nitrogen compounds to the liquid phase. Large amounts of water vapor appear to impact the gas discharge physico-chemistry and to favor the vibrational excitation of N-2, a key parameter for an energy-efficient nitrogen fixation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000847733600001 |
Publication Date |
2022-08-30 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 9.8 |
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Call Number |
UA @ admin @ c:irua:190655 |
Serial |
7145 |
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Permanent link to this record |
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Author |
Girard-Sahun, F.; Lefrancois, P.; Badets, V.; Arbault, S.; Clement, F. |
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Title |
Direct sensing of superoxide and its relatives reactive oxygen and nitrogen species in phosphate buffers during cold atmospheric plasmas exposures |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
94 |
Issue |
14 |
Pages |
5555-5565 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This study aims at sensing in situ reactive oxygen and nitrogen species (RONS) and specifically superoxide anion (O-2(center dot-)) in aqueous buffer solutions exposed to cold atmospheric plasmas (CAPs). CAPs were generated by ionizing He gas shielded with variable N-2/O-2 mixtures. Thanks to ultramicroelectrodes protected against the high electric fields transported by the ionization waves of CAPs, the production of superoxide and several RONS was electrochemically directly detected in liquids during their plasma exposure. Complementarily, optical emissive spectroscopy (OES) was used to study the plasma phase composition and its correlation with the chemistry in the exposed liquid. The specific production of O-2(center dot-), a biologically reactive redox species, was analyzed by cyclic voltammetry (CV), in both alkaline (pH 11), where the species is fairly stable, and physiological (pH 7.4) conditions, where it is unstable. To understand its generation with respect to the plasma chemistry, we varied the shielding gas composition of CAPs to directly impact on the RONS composition at the plasma-liquid interface. We observed that the production and accumulation of RONS in liquids, including O(2)(center dot-)depends on the plasma composition, with N-2-based shieldings providing the highest superoxide concentrations (few 10s of micromolar at most) and of its derivatives (hundreds of micromolar). In situ spectroscopic and electrochemical analyses provide a high resolution kinetic and quantitative understanding of the interactions between CAPs and physiological solutions for biomedical applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000805334400013 |
Publication Date |
2022-03-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
7.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 7.4 |
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|
Call Number |
UA @ admin @ c:irua:189093 |
Serial |
7143 |
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Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N₂O and O₂ as oxidants |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Applied Catalysis A-General |
Abbreviated Journal |
Appl Catal A-Gen |
|
|
Volume |
602 |
Issue |
|
Pages |
117716-10 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000554006800046 |
Publication Date |
2020-06-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0926-860x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
|
Open Access |
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Notes |
; This work was performed with the financial support from the Doctoral Fund of the Antwerp University (NO. BOFLP33099). All the simulations are performed on resources provided by the high-performance computing center of Antwerp University. ; |
Approved |
Most recent IF: 5.5; 2020 IF: 4.339 |
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Call Number |
UA @ admin @ c:irua:171219 |
Serial |
6485 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
|
|
Volume |
7 |
Issue |
7 |
Pages |
5280-5286 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000380893900059 |
Publication Date |
2016-05-05 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
2041-6520 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
8.668 |
Times cited |
22 |
Open Access |
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Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. |
Approved |
Most recent IF: 8.668 |
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|
Call Number |
c:irua:134577 c:irua:135670 |
Serial |
4105 |
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Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
496 |
Issue |
496 |
Pages |
143618 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000488957400004 |
Publication Date |
2019-08-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
|
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|
Notes |
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Approved |
Most recent IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:163695 |
Serial |
6294 |
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Permanent link to this record |
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Author |
Peerenboom, K.; Parente, A.; Kozák, T.; Bogaerts, A.; Degrez, G. |
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Title |
Dimension reduction of non-equilibrium plasma kinetic models using principal component analysis |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
24 |
Issue |
24 |
Pages |
025004 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The chemical complexity of non-equilibrium plasmas poses a challenge for plasma modeling because of the computational load. This paper presents a dimension reduction method for such chemically complex plasmas based on principal component analysis (PCA). PCA is used to identify a low-dimensional manifold in chemical state space that is described by a small number of parameters: the principal components. Reduction is obtained since continuity equations only need to be solved for these principal components and not for all the species. Application of the presented method to a CO2 plasma model including state-to-state vibrational kinetics of CO2 and CO demonstrates the potential of the PCA method for dimension reduction. A manifold described by only two principal components is able to predict the CO2 to CO conversion at varying ionization degrees very accurately. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000356816200008 |
Publication Date |
2015-01-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.302 |
Times cited |
11 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 3.302; 2015 IF: 3.591 |
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Call Number |
c:irua:123534 |
Serial |
704 |
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Permanent link to this record |
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Author |
Borovinskaya, O.; Aghaei, M.; Flamigni, L.; Hattendorf, B.; Tanner, M.; Bogaerts, A.; Günther, D. |
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Title |
Diffusion- and velocity-driven spatial separation of analytes from single droplets entering an ICP off-axis |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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Volume |
29 |
Issue |
2 |
Pages |
262-271 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The reproducible temporal separation of ion signals generated from a single multi-element droplet, observed in previous studies, was investigated in detail in this work using an ICPTOFMS with high temporal resolution. It was shown that the signal peak intensities of individual elements temporally shift relative to each other only for droplets moving through the plasma off-axis. The magnitude of these shifts correlated with the vaporization temperatures of the analytes and depended on the radial position of the droplets as well as on the thermal properties and velocity profiles of the carrier gases of the ICP. The occurrence of the signal shifting was explained by a spatial separation of analytes already present in the vapor phase in the ICP from a yet unvaporized residue of the droplet. This separation is most likely driven by anisotropic diffusion of vaporized analytes towards the plasma axis and a radial velocity gradient. The proposed explanation is supported by modeling of the gas velocities inside the ICP and imaging of the atomic and ionic emissions produced from single droplets, whose patterns were sloping towards the center of the torch. The effects observed in these studies are important not only for the fundamental understanding of analyteplasma interactions but have also a direct impact on the signal intensities and stability. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000329934000006 |
Publication Date |
2013-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.379 |
Times cited |
18 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.379; 2014 IF: 3.466 |
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Call Number |
UA @ lucian @ c:irua:112897 |
Serial |
697 |
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Permanent link to this record |
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Author |
Berthelot, A.; Kolev, S.; Bogaerts, A. |
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Title |
Different pressure regimes of a surface-wave discharge in argon : a modelling investigation |
Type |
P2 Proceeding |
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Year |
2015 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
57-62 |
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Keywords |
P2 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
UCO Press |
Place of Publication |
Cordoba |
Editor |
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Language |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
|
ISBN |
978-84-9927-187-3 |
Additional Links |
UA library record |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:135094 |
Serial |
4160 |
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Permanent link to this record |
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Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
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Title |
Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Crystal growth & design |
Abbreviated Journal |
Cryst Growth Des |
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Volume |
10 |
Issue |
9 |
Pages |
4123-4134 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000281353900042 |
Publication Date |
2010-08-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1528-7483;1528-7505; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.055 |
Times cited |
11 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 4.055; 2010 IF: 4.390 |
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Call Number |
UA @ lucian @ c:irua:83696 |
Serial |
694 |
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Permanent link to this record |
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Author |
De Bie, C.; Martens, T.; van Dijk, J.; Paulussen, S.; Verheyde, B.; Corthals, S.; Bogaerts, A. |
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Title |
Dielectric barrier discharges used for the conversion of greenhouse gases: modeling the plasma chemistry by fluid simulations |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
20 |
Issue |
2 |
Pages |
024008,1-024008,11 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The conversion of methane to value-added chemicals and fuels is considered to be one of the challenges of the 21st century. In this paper we study, by means of fluid modeling, the conversion of methane to higher hydrocarbons or oxygenates by partial oxidation with CO2 or O2 in a dielectric barrier discharge. Sixty-nine different plasma species (electrons, ions, molecules, radicals) are included in the model, as well as a comprehensive set of chemical reactions. The calculation results presented in this paper include the conversion of the reactants and the yields of the reaction products as a function of residence time in the reactor, for different gas mixing ratios. Syngas (i.e. H2 + CO) and higher hydrocarbons (C2Hx) are typically found to be important reaction products. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000290719900009 |
Publication Date |
2011-04-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.302 |
Times cited |
38 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.302; 2011 IF: 2.521 |
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Call Number |
UA @ lucian @ c:irua:87868 |
Serial |
689 |
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Permanent link to this record |
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Author |
Shirazi, M.; Neyts, E.C.; Bogaerts, A. |
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Title |
DFT study of Ni-catalyzed plasma dry reforming of methane |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
205 |
Issue |
205 |
Pages |
605-614 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000393931000063 |
Publication Date |
2017-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.446 |
Times cited |
26 |
Open Access |
OpenAccess |
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Notes |
Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish |
Approved |
Most recent IF: 9.446 |
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Call Number |
PLASMANT @ plasmant @ c:irua:139514 |
Serial |
4343 |
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Permanent link to this record |