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Author |
Leigh, S.; Doyle, S.J.; Smith, G.J.; Gibson, A.R.; Boswell, R.W.; Charles, C.; Dedrick, J.P. |
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Title |
Ionization and neutral gas heating efficiency in radio frequency electrothermal microthrusters : the role of driving frequency |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Physics of plasmas |
Abbreviated Journal |
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Volume |
31 |
Issue |
2 |
Pages |
023509-23513 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The development of compact, low power, charge-neutral propulsion sources is of significant recent interest due to the rising application of micro-scale satellite platforms. Among such sources, radio frequency (rf) electrothermal microthrusters present an attractive option due to their scalability, reliability, and tunable control of power coupling to the propellant. For micropropulsion applications, where available power is limited, it is of particular importance to understand how electrical power can be transferred to the propellant efficiently, a process that is underpinned by the plasma sheath dynamics. In this work, two-dimensional fluid/Monte Carlo simulations are employed to investigate the effects of applied voltage frequency on the electron, ion, and neutral heating in an rf capacitively coupled plasma microthruster operating in argon. Variations in the electron and argon ion densities and power deposition, and their consequent effect on neutral-gas heating, are investigated with relation to the phase-averaged and phase-resolved sheath dynamics for rf voltage frequencies of 6-108 MHz at 450 V. Driving voltage frequencies above 40.68 MHz exhibit enhanced volumetric ionization from bulk electrons at the expense of the ion heating efficiency. Lower driving voltage frequencies below 13.56 MHz exhibit more efficient ionization due to secondary electrons and an increasing fraction of rf power deposition into ions. Thermal efficiencies are improved by a factor of 2.5 at 6 MHz as compared to the more traditional 13.56 MHz, indicating a favorable operating regime for low power satellite applications. |
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001207449000001 |
Publication Date |
2024-02-23 |
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Edition |
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ISSN |
1070-664x |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.2; 2024 IF: 2.115 |
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Call Number |
UA @ admin @ c:irua:205506 |
Serial |
9156 |
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Author |
Fang, W.; Wang, X.; Li, S.; Hao, Y.; Yang, Y.; Zhao, W.; Liu, R.; Li, D.; Li, C.; Gao, X.; Wang, L.; Guo, H.; Yi, Y. |
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Title |
Plasma-catalytic one-step steam reforming of CH₄ to CH₃OH and H₂ promoted by oligomerized [Cu-O-Cu] species on zeolites |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Green chemistry : cutting-edge research for a greener sustainable future |
Abbreviated Journal |
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Volume |
26 |
Issue |
9 |
Pages |
5150-5154 |
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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 |
Oligomerized [Cu-O-Cu] species are reported to be efficient in promoting plasma catalytic one-step steam reforming of methane to methanol and hydrogen, achieving 6.8% CH4 conversion and 73.1% CH3OH selectivity without CO2. |
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001195192800001 |
Publication Date |
2024-04-02 |
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ISSN |
1463-9262; 1463-9270 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
9.8 |
Times cited |
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Open Access |
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Approved |
Most recent IF: 9.8; 2024 IF: 9.125 |
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Call Number |
UA @ admin @ c:irua:205514 |
Serial |
9165 |
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Author |
Long, Y.; Wang, X.; Zhang, H.; Wang, K.; Ong, W.-L.; Bogaerts, A.; Li, K.; Lu, C.; Li, X.; Yan, J.; Tu, X.; Zhang, H. |
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Title |
Plasma chemical looping : unlocking high-efficiency CO₂ conversion to clean CO at mild temperatures |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
JACS Au |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We propose a plasma chemical looping CO2 splitting (PCLCS) approach that enables highly efficient CO2 conversion into O-2-free CO at mild temperatures. PCLCS achieves an impressive 84% CO2 conversion and a 1.3 mmol g(-1) CO yield, with no O-2 detected. Crucially, this strategy significantly lowers the temperature required for conventional chemical looping processes from 650 to 1000 degrees C to only 320 degrees C, demonstrating a robust synergy between plasma and the Ce0.7Zr0.3O2 oxygen carrier (OC). Systematic experiments and density functional theory (DFT) calculations unveil the pivotal role of plasma in activating and partially decomposing CO2, yielding a mixture of CO, O-2/O, and electronically/vibrationally excited CO2*. Notably, these excited CO2* species then efficiently decompose over the oxygen vacancies of the OCs, with a substantially reduced activation barrier (0.86 eV) compared to ground-state CO2 (1.63 eV), contributing to the synergy. This work offers a promising and energy-efficient pathway for producing O-2-free CO from inert CO2 through the tailored interplay of plasma and OCs. |
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Wos |
001225139200001 |
Publication Date |
2024-05-08 |
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UA library record; WoS full record |
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Open Access |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:205970 |
Serial |
9166 |
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Author |
Manaigo, F. |
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Title |
Study of a gliding arc discharge for sustainable nitrogen fixation into NOx |
Type |
Doctoral thesis |
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Year |
2024 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
xxiv, 114 p. |
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Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
With the growth of the world population, the agricultural sector is required to meet an increasing demand for nutrients and currently relies on industrially produced fertilizers. Among them, nitrogen-based fertilizers are the most common choice and require N2 to be converted into more reactive molecules in a process called “nitrogen fixation”. This is mainly performed through the Haber-Bosch process, which, is not ideal since it requires large-scale facilities to be economical and is associated with a high energy cost and high CO2 emissions, resulting in an environmental impact that is pushing for the study of greener alternatives. Among these, plasma-based nitrogen fixation into NOx is promising, and gliding arc plasma, specifically, proved to be suitable for nitrogen fixation. This thesis aims to study plasma-based nitrogen fixation focusing on an atmospheric pressure gliding arc plasma on three different levels. On a fundamental level, an approach dealing with laser-based excitation of separate rotational lines was successfully developed. This method can be implemented on atmospheric discharges that produce rather high NOx densities and, thus, can impose essential restrictions for the use of “classical” laser-induced fluorescence methods. The approach is then implemented, providing a discussion on the two-dimensional distributions of both the gas temperature and the NO ground state density. A clear correlation between these quantities is found and the effects of both the gas temperature and the plasma power on NO and NO2 concentrations are discussed, revealing how the NO oxidation is already significant in the plasma afterglow region and how the gas flow rate is a crucial parameter affecting the temperature gradients. >From a technological level, the conventional approach of introducing external resistors to stabilize the arc is challenged by studying both its performance and its stability replacing the external resistor with an inductor. We conclude that similar stabilization results can be obtained while significantly lowering the overall energy cost, which decreased from up to a maximum of 7.9 MJ/mol N to 3 MJ/mol N. Finally, we study whether a small-scale fertilizer production facility based on a gliding arc plasma can be a local competitive alternative. This is done by proposing a comparative model to understand how capital, operative expenditures and transport costs affect the production costs. The model highlights how, with the current best available technology, plasma-based nitrogen fixation, while being an interesting alternative for NOx synthesis, still requires a more efficient use of H2 for direct NH3 production. |
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UA library record |
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Open Access |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:205259 |
Serial |
9175 |
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Permanent link to this record |
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Author |
Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T. |
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Title |
Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Plasma processes and polymers |
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Volume |
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Pages |
1-26 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image |
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Wos |
001202061200001 |
Publication Date |
2024-04-15 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
1612-8850 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.5 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.5; 2024 IF: 2.846 |
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Call Number |
UA @ admin @ c:irua:205512 |
Serial |
9181 |
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Permanent link to this record |
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Author |
O'Modhrain, C.; Trenchev, G.; Gorbanev, Y.; Bogaerts, A. |
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Title |
Upscaling plasma-based CO₂ conversion : case study of a multi-reactor gliding arc plasmatron |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
ACS Engineering Au |
Abbreviated Journal |
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Volume |
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Pages |
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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 plasmas have shifted in recent years from being a burgeoning research field in the academic setting to an actively investigated technology in the chemical, oil, and environmental industries. This is largely driven by the climate change mitigation efforts, as well as the evident pathways of value creation by converting greenhouse gases (such as CO2) into useful chemical feedstock. Currently, most high technology readiness level (TRL) plasma-based technologies are based on volumetric and power-based scaling of thermal plasma systems, which results in large capital investment and regular maintenance costs. This work investigates bringing a quasi-thermal (so-called “warm”) plasma setup, namely, a gliding arc plasmatron, from a lab-scale to a pilot-scale capacity with an increase in throughput capacity by a factor of 10. The method of scaling is the parallelization of plasmatron reactors within a single housing, with the aim of maintaining a warm plasma regime while simultaneously improving build cost and efficiency (compared to separate reactors operating in parallel). Special attention is also given to the safety and control features implemented in the setup, a key component required for integration into industrial systems. The performance of the multi-reactor gliding arc plasmatron (MRGAP) reactor is investigated, focusing on the influence of flow rate and the number of active reactors. The location of active reactors was deemed to have a negligible effect on the monitored metrics of conversion, energy efficiency, and energy cost. The optimum operating conditions were found to be with the most active reactors (five) at the highest investigated flow rate (80 L/min). Analysis of results suggests that an optimum conversion (9%) and plug power-based energy efficiency (19%) can be maintained at a specific energy input (SEI) around 5.3 kJ/L (or 1 eV/molecule). The concept of parallelization of plasmatron reactors within a singular housing was demonstrated to be a viable method for scaling up from a lab-scale to a prototype-scale device, with performance analysis suggesting that increasing the power (through adding more reactor channels) and total flow rate, while maintaining an SEI around 5.3 or 4.2 kJ/L, i.e., 1.3 or 1 eV/molecule (based on plug power and plasma-deposited power, respectively), can result in increased conversion rate without sacrificing absolute conversion or energy efficiency. |
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Wos |
001166625200001 |
Publication Date |
2024-02-14 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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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:204749 |
Serial |
9182 |
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Author |
Scalise, E.; Houssa, M.; Cinquanta, E.; Grazianetti, C.; van den Broek, B.; Pourtois, G.; Stesmans, A.; Fanciulli, M.; Molle, A. |
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Title |
Engineering the electronic properties of silicene by tuning the composition of MoX2 and GaX (X = S,Se,Te) chalchogenide templates |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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Volume |
1 |
Issue |
1 |
Pages |
011010 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
By using first-principles simulations, we investigate the interaction of a 2D silicon layer with two classes of chalcogenide-layered compounds, namely MoX2 and GaX (X = S, Se, Te). A rather weak (van der Waals) interaction between the silicene layers and the chalcogenide layers is predicted. We found that the buckling of the silicene layer is correlated to the lattice mismatch between the silicene layer and the MoX2 or GaX template. The electronic properties of silicene on these different templates largely depend on the buckling of the silicene layer: highly buckled silicene on MoS2 is predicted to be metallic, while low buckled silicene on GaS and GaSe is predicted to be semi-metallic, with preserved Dirac cones at the K points. These results indicate new routes for artificially engineering silicene nanosheets, providing tailored electronic properties of this 2D layer on non-metallic substrates. These non-metallic templates also open the way to the possible integration of silicene in future nanoelectronic devices. |
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IOP Publishing |
Place of Publication |
Bristol |
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Wos |
000353649900011 |
Publication Date |
2014-05-29 |
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Edition |
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ISSN |
2053-1583; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.937 |
Times cited |
49 |
Open Access |
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Approved |
Most recent IF: 6.937; 2014 IF: NA |
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Call Number |
UA @ lucian @ c:irua:126032 |
Serial |
1048 |
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Permanent link to this record |
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Author |
Mortet, V.; Zhang, L.; Eckert, M.; D'Haen, J.; Soltani, A.; Moreau, M.; Troadec, D.; Neyts, E.; De Jaeger, J.C.; Verbeeck, J.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.; Wagner, P. |
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Title |
Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth : experimental and theoretical study |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
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Volume |
209 |
Issue |
9 |
Pages |
1675-1682 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this work, a detailed structural and spectroscopic study of nanocrystalline diamond (NCD) thin films grown by a continuous bias assisted CVD growth technique is reported. This technique allows the tuning of grain size and phase purity in the deposited material. The crystalline properties of the films are characterized by SEM, TEM, EELS, and Raman spectroscopy. A clear improvement of the crystalline structure of the nanograined diamond film is observed for low negative bias voltages, while high bias voltages lead to thin films consisting of diamond grains of only ∼10 nm nanometer in size, showing remarkable similarities with so-called ultrananocrystalline diamond. These layers arecharacterized by an increasing amount of sp2-bonded carbon content of the matrix in which the diamond grains are embedded. Classical molecular dynamics simulations support the observed experimental data, giving insight in the underlying mechanism for the observed increase in deposition rate with bias voltage. Furthermore, a high atomic concentration of hydrogen has been determined in these films. Finally, Raman scattering analyses confirm that the Raman line observed at ∼1150 cm−1 cannot be attributed to trans-poly-acetylene, which continues to be reported in literature, reassigning it to a deformation mode of CHx bonds in NCD. |
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000308942100009 |
Publication Date |
2012-09-04 |
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ISSN |
1862-6300; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.775 |
Times cited |
31 |
Open Access |
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Notes |
M.E. and E.N. acknowledge financial support from, respectively, the Institute for Promotion of Innovation through Science and Technology in Flanders (IWT), and the Research Foundation-Flanders (FWO). J.V. gratefully acknowledges financial support from the GOA project “XANES meets ELNES” of the research fund of the University of Antwerp. Calculation support was provided by the University of Antwerp through the core facility CALCUA. G.V.T. acknowledges the ERC grant COUNTATOMS. The work was also financially supported by the joint UAUHasseltMethusalem “NANO” network, the Research Programs G.0068.07 and G.0555.10N of the Research Foundation-Flanders (FWO), the IAP-P6/42 project “Quantum Effects in Clusters and Nanowires”, and by the EU FP7 through the Integrated Infrastructure Initiative “ESMI” (No. 262348), the Marie Curie ITN “MATCON” (PITN-GA-2009-238201), and the Collaborative Project “DINAMO” (No. 245122). |
Approved |
Most recent IF: 1.775; 2012 IF: 1.469 |
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Call Number |
UA @ lucian @ c:irua:101516UA @ admin @ c:irua:101516 |
Serial |
1364 |
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Author |
Oleshko, V.; Schryvers, D.; Gijbels, R.; Jacob, W. |
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Title |
Investigation of Ag, Ag2S and Ag(Br,I) small particles by HREM and AEM |
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H3 Book chapter |
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Year |
1998 |
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Abbreviated Journal |
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293-294 |
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H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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s.l. |
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0000-00-00 |
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UA library record |
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Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:20553 |
Serial |
1729 |
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Author |
Ariskin, D.A.; Schweigert, I.V.; Alexandrov, A.L.; Bogaerts, A.; Peeters, F.M. |
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Title |
Modeling of chemical processes in the low pressure capacitive radio frequency discharges in a mixture of Ar/C2H2 |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
105 |
Issue |
6 |
Pages |
063305,1-063305,9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We study the properties of a capacitive 13.56 MHz discharge with a mixture of Ar/C<sub>2</sub>H<sub>2</sub> taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for electron motion and the fluid approach for negative and positive ion transports and plasmochemical processes. A significant change in plasma parameters related to injection of 5.8% portion of acetylene in argon was observed and analyzed. We found that the electronegativity of the mixture is about 30%. The densities of negatively and positively charged heavy hydrocarbons are sufficiently large to be precursors for the formation of nanoparticles in the discharge volume. |
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American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000264774000059 |
Publication Date |
2009-03-26 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2009 IF: 2.072 |
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Call Number |
UA @ lucian @ c:irua:74496 |
Serial |
2121 |
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Permanent link to this record |
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Author |
De Bie, C.; van Dijk, J.; Bogaerts, A. |
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Title |
The Dominant Pathways for the Conversion of Methane into Oxygenates and Syngas in an Atmospheric Pressure Dielectric Barrier Discharge |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
22331-22350 |
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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 |
A one-dimensional fluid model for a dielectric barrier discharge in CH4/O2 and CH4/CO2 gas mixtures is developed. The model describes the gas-phase chemistry for partial oxidation and for dry reforming of methane. The spatially averaged densities of the various plasma species are presented as a function of time and initial gas mixing ratio. Besides, the conversion of the inlet gases and the selectivities of the reaction products are calculated. Syngas, higher hydrocarbons, and higher oxygenates are typically found to be important reaction products. Furthermore, the main underlying reaction pathways for the formation of syngas, methanol, formaldehyde, and other higher oxygenates are determined. |
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Corporate Author |
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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 |
000362385700010 |
Publication Date |
2015-09-10 |
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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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.536 |
Times cited |
46 |
Open Access |
|
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|
Notes |
This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the Universiteit Antwerpen. The authors also acknowledge financial support from the IAP/7 (Interuniversity Attraction Pole) program “PSI-Physical Chemistry of Plasma- Surface Interactions” by the Belgian Federal Office for Science Policy (BELSPO) and from the Fund for Scientific Research Flanders (FWO). |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:128774 |
Serial |
3960 |
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Permanent link to this record |
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Author |
Verlackt, C.C.W.; Neyts, E.C.; Jacob, T.; Fantauzzi, D.; Golkaram, M.; Shin, Y.-K.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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|
Volume |
17 |
Issue |
17 |
Pages |
103005 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of
malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered timescale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution. |
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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 |
000367328100001 |
Publication Date |
2015-10-02 |
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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 |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
18 |
Open Access |
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Notes |
CCWV,ECN and AB acknowledge the contribution of J Van Beeck who is investigating the interaction between H2O2 andDNAusingrMDsimulations. Furthermore, they acknowledge financial support from the Fund for Scientific Research—Flanders (project number G012413N). The calculations were performed using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. TJ and DF gratefully acknowledge support from the European Research Council through the ERC-Starting GrantTHEOFUN(Grant Agreement No. 259608). |
Approved |
Most recent IF: 3.786; 2015 IF: 3.558 |
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Call Number |
c:irua:129178 |
Serial |
3955 |
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Permanent link to this record |
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Author |
Kolev, S.; Bogaerts, A. |
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Title |
Similarities and differences between gliding glow and gliding arc discharges |
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 |
065023 |
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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 we have analyzed the properties of a gliding dc discharge in argon at atmospheric pressure. Despite the usual designation of these discharges as ‘gliding arc discharges’, it was found previously that they operate in two different regimes—glow and arc. Here we analyze the differences in both regimes by means of two dimensional fluid modeling. In order to address different aspects of the discharge operation, we use two models—Cartesian and axisymmetric in a cylindrical coordinate system. The obtained results show that the two types of discharges produce a similar plasma column for a similar discharge current. However, the different mechanisms of plasma channel attachment to the cathode could produce certain differences in the plasma parameters (i.e. arc elongation), and this can affect gas treatments applications. |
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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 |
000368117100028 |
Publication Date |
2015-11-26 |
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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 |
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Impact Factor |
3.302 |
Times cited |
12 |
Open Access |
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|
Notes |
This work is financially supported by the Methusalem financing and by the IAP/7 (Inter-university Attraction Pole) program ‘Physical Chemistry of Plasma-Surface Interactions’ from the Belgian Federal Office for Science Policy (BELSPO). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen |
Approved |
Most recent IF: 3.302; 2015 IF: 3.591 |
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Call Number |
c:irua:129214 |
Serial |
3952 |
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Permanent link to this record |
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Author |
Engelmann, Y.; Bogaerts, A.; Neyts, E.C. |
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Title |
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
6 |
Issue |
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Pages |
11981-11987 |
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Keywords |
A1 Journal article; PLASMANT |
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Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000343000800049 |
Publication Date |
2014-07-24 |
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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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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Call Number |
UA @ lucian @ c:irua:119408 |
Serial |
3636 |
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Permanent link to this record |
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Author |
Verlinden, G.; Janssens, G.; Gijbels, R.; van Espen, P.; Geuens, I. |
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Title |
Three-dimensional chemical characterization of complex silver halide microcrystals by scanning ion microprobe mass analysis |
Type |
A1 Journal article |
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Year |
1997 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
69 |
Issue |
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Pages |
3773-3779 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3) |
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Abstract |
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Corporate Author |
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Thesis |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
A1997XV71200019 |
Publication Date |
2002-07-26 |
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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 |
0003-2700;1520-6882; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.32; 1997 IF: 4.743 |
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Call Number |
UA @ lucian @ c:irua:16959 |
Serial |
3647 |
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Permanent link to this record |
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Author |
Van Laer, K.; Bogaerts, A. |
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Title |
Fluid modelling of a packed bed dielectric barrier discharge plasma reactor |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
25 |
Issue |
25 |
Pages |
015002 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A packed bed dielectric barrier discharge plasma reactor is computationally studied with a fluid model. Two different complementary axisymmetric 2D geometries are used to mimic the intrinsic 3D problem. It is found that a packing enhances the electric field strength and electron temperature at the contact points of the dielectric material due to polarization of the beads by the applied potential. As a result, these contact points prove to be of direct importance to initiate the plasma. At low applied potential, the discharge stays at the contact points, and shows the properties of a Townsend discharge. When a high enough potential is applied, the plasma will be able to travel through the gaps in between the beads from wall to wall, forming a kind of glow discharge. Therefore, the inclusion of a so-called ‘channel of voids’ is indispensable in any type of packed bed modelling. |
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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 |
000370974800009 |
Publication Date |
2015-12-01 |
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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 |
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 |
50 |
Open Access |
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Notes |
The authors gratefully thank St Kolev for the many interesting discussions and the useful advise in setting up the models. This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions— Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO). K Van Laer is indebted to the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for financial support. |
Approved |
Most recent IF: 3.302 |
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Call Number |
c:irua:129802 |
Serial |
3982 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Kozak, T.; van Laer, K.; Snoeckx, R. |
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Title |
Plasma-based conversion of CO2: current status and future challenges |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Faraday discussions |
Abbreviated Journal |
Faraday Discuss |
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Volume |
183 |
Issue |
183 |
Pages |
217-232 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This paper discusses our recent results on plasma-based CO2 conversion, obtained by a combination of experiments and modeling, for a dielectric barrier discharge (DBD), a microwave plasma and a packed bed DBD reactor. The results illustrate that plasma technology is quite promising for CO2 conversion, but more research is needed to better understand the underlying mechanisms and to further improve the capabilities. |
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Address |
Research Group PLASMANT, University of Antwerp, Department of Chemistry, Universiteitsplein 1, Antwerp, Belgium. annemie.bogaerts@uantwerpen.be |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000365914900013 |
Publication Date |
2015-06-29 |
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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 |
1359-6640 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.588 |
Times cited |
89 |
Open Access |
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Notes |
We thank R. Aerts and W. van Gaens for setting up the experimental systems and for the interesting results obtained during their PhD study in our group. We also acknowledge nancial support from the IAP/7 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Fund for Scientic Research Flanders (FWO) and the EU-FP7-ITN network “RAPID”. |
Approved |
Most recent IF: 3.588; 2015 IF: 4.606 |
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Call Number |
c:irua:130318 |
Serial |
3983 |
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Permanent link to this record |
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Author |
Zhang, Y.-R.; Van Laer, K.; Neyts, E.C.; Bogaerts, A. |
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Title |
Can plasma be formed in catalyst pores? A modeling investigation |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
185 |
Issue |
185 |
Pages |
56-67 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
tWe investigate microdischarge formation inside catalyst pores by a two-dimensional fluid model forvarious pore sizes in the m-range and for various applied voltages. Indeed, this is a poorly understoodphenomenon in plasma catalysis. The calculations are performed for a dielectric barrier discharge inhelium, at atmospheric pressure. The electron and ion densities, electron temperature, electric field andpotential, as well as the electron impact ionization and excitation rate and the densities of excited plasmaspecies, are examined for a better understanding of the characteristics of the plasma inside a pore. Theresults indicate that the pore size and the applied voltage are critical parameters for the formation of amicrodischarge inside a pore. At an applied voltage of 20 kV, our calculations reveal that the ionizationmainly takes place inside the pore, and the electron density shows a significant increase near and inthe pore for pore sizes larger than 200m, whereas the effect of the pore on the total ion density isevident even for 10m pores. When the pore size is fixed at 30m, the presence of the pore has nosignificant influence on the plasma properties at an applied voltage of 2 kV. Upon increasing the voltage,the ionization process is enhanced due to the strong electric field and high electron temperature, andthe ion density shows a remarkable increase near and in the pore for voltages above 10 kV. These resultsindicate that the plasma species can be formed inside pores of structured catalysts (in the m range),and they may interact with the catalyst surface, and affect the plasma catalytic process. |
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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 |
000369452000006 |
Publication Date |
2015-12-11 |
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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 |
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Edition |
|
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ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
75 |
Open Access |
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|
Notes |
This work was supported by the Fund for Scientific ResearchFlanders (FWO) (Grant no. G.0217.14N), the National Natural Sci-ence Foundation of China (Grant no. 11405019), and the ChinaPostdoctoral Science Foundation (Grant no. 2015T80244). Theauthors are very grateful to V. Meynen for the useful discussions oncatalysts. This work was carried out in part using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwer-pen, a division of the Flemish Supercomputer Center VSC, fundedby the Hercules Foundation, the Flemish Government (departmentEWI) and the University of Antwerp. |
Approved |
Most recent IF: 9.446 |
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Call Number |
c:irua:129808 |
Serial |
3984 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. |
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Title |
Multi-level molecular modelling for plasma medicine |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
49 |
Issue |
49 |
Pages |
054002 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions. |
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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 |
000368944100003 |
Publication Date |
2015-12-16 |
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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 |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
11 |
Open Access |
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Notes |
This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. |
Approved |
Most recent IF: 2.588 |
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Call Number |
c:irua:131571 |
Serial |
3985 |
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Permanent link to this record |
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Author |
Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A. |
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Title |
Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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Volume |
7 |
Issue |
7 |
Pages |
489-498 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated. |
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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 |
000366826900058 |
Publication Date |
2015-10-16 |
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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 |
2041-6520 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.668 |
Times cited |
106 |
Open Access |
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|
Notes |
The authors acknowledge nancial support from the Fund for Scientic Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. |
Approved |
Most recent IF: 8.668 |
|
|
Call Number |
c:irua:131058 |
Serial |
3986 |
|
Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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Title |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
|
|
Volume |
6 |
Issue |
6 |
Pages |
10306 |
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|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. |
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Address |
PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium |
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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 |
English |
Wos |
000367584500001 |
Publication Date |
2015-12-22 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
12.124 |
Times cited |
37 |
Open Access |
|
|
|
Notes |
The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 12.124; 2015 IF: 11.470 |
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Call Number |
c:irua:129975 |
Serial |
3990 |
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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 |
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
|
|
Volume |
11 |
Issue |
11 |
Pages |
4545-4554 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. |
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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 |
000362921700004 |
Publication Date |
2015-09-02 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
5.245 |
Times cited |
41 |
Open Access |
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Notes |
K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. 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. |
Approved |
Most recent IF: 5.245; 2015 IF: 5.498 |
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Call Number |
c:irua:128183 |
Serial |
3991 |
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Permanent link to this record |
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Author |
van Laer, K.; Bogaerts, A. |
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Title |
Improving the Conversion and Energy Efficiency of Carbon Dioxide Splitting in a Zirconia-Packed Dielectric Barrier Discharge Reactor |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Energy technology |
Abbreviated Journal |
Energy Technol-Ger |
|
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Volume |
3 |
Issue |
3 |
Pages |
1038-1044 |
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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 |
The use of plasma technology for CO2 splitting is gaining increasing interest, but one of the major obstacles to date for industrial implementation is the considerable energy cost. We demonstrate that the introduction of a packing of dielectric zirconia (ZrO2) beads into a dielectric barrier discharge (DBD) plasma reactor can enhance the CO2 conversion and energy efficiency up to a factor 1.9 and 2.2, respectively, compared to that in a normal (unpacked) DBD reactor. We obtained a maximum conversion of 42 % and a maximum energy efficiency of 9.6 %. However, it is the ability of the packing to almost double both the conversion and the energy efficiency simultaneously at certain input parameters that makes it very promising. The improved conversion and energy efficiency can be explained by the higher values of the local electric field and electron energy near the contact points of the beads and the lower breakdown voltage, demonstrated by 2 D fluid modeling. |
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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 |
000362913600006 |
Publication Date |
2015-08-19 |
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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 |
2194-4288 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
2.789 |
Times cited |
59 |
Open Access |
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Notes |
This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (http://psiiap7.ulb.ac.be/), and supported by the Belgian Science Policy Office (BELSPO). K.V.L. is indebted to the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for financial support |
Approved |
Most recent IF: 2.789; 2015 IF: 2.824 |
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Call Number |
c:irua:128224 |
Serial |
3992 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. |
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Title |
Plasma Catalysis: Synergistic Effects at the Nanoscale |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Chemical reviews |
Abbreviated Journal |
Chem Rev |
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Volume |
115 |
Issue |
115 |
Pages |
13408-13446 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application. |
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Address |
Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium |
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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 |
English |
Wos |
000367563000006 |
Publication Date |
2015-11-30 |
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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 |
0009-2665 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
47.928 |
Times cited |
204 |
Open Access |
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Notes |
ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. |
Approved |
Most recent IF: 47.928; 2015 IF: 46.568 |
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Call Number |
c:irua:130001 |
Serial |
3993 |
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Permanent link to this record |
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Author |
Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C. |
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Title |
Selective Plasma Oxidation of Ultrasmall Si Nanowires |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
472-477 |
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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 |
Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature. |
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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 |
000368562200057 |
Publication Date |
2015-12-21 |
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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 |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
3 |
Open Access |
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Notes |
U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We thank Prof. A. C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 4.536 |
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Call Number |
c:irua:130677 |
Serial |
4002 |
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Permanent link to this record |
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Author |
Bogaerts, A.; van de Sanden, R. |
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Title |
Special Issue of Papers by Plenary and Topical Invited Lecturers at the 22nd International Symposium on Plasma Chemistry (ISPC 22), 5–10 July 2015, Antwerp, Belgium: Introduction |
Type |
Editorial |
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Year |
2016 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
36 |
Issue |
36 |
Pages |
1-2 |
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Keywords |
Editorial; 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 |
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Editor |
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Language |
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Wos |
000370720800001 |
Publication Date |
2016-01-11 |
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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 |
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Edition |
|
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ISSN |
0272-4324 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.355 |
Times cited |
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Open Access |
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Notes |
|
Approved |
Most recent IF: 2.355 |
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Call Number |
c:irua:130713 |
Serial |
4003 |
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Permanent link to this record |
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Author |
Neyts, E.C. |
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Title |
Plasma-Surface Interactions in Plasma Catalysis |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
36 |
Issue |
36 |
Pages |
185-212 |
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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 paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes. |
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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 |
000370720800011 |
Publication Date |
2015-10-16 |
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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 |
0272-4324 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
2.355 |
Times cited |
66 |
Open Access |
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Notes |
The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. |
Approved |
Most recent IF: 2.355 |
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Call Number |
c:irua:130742 |
Serial |
4004 |
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Permanent link to this record |
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Author |
Belov, I.; Paulussen, S.; Bogaerts, A. |
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Title |
Appearance of a conductive carbonaceous coating in a CO2dielectric barrier discharge and its influence on the electrical properties and the conversion efficiency |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
25 |
Issue |
25 |
Pages |
015023 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This work examines the properties of a dielectric barrier discharge (DBD) reactor, built for CO2 decomposition, by means of electrical characterization, optical emission spectroscopy and gas chromatography. The discharge, formed in an electronegative gas (such as CO2, but also O2), exhibits clearly different electrical characteristics, depending on the surface conductivity of the reactor walls. An asymmetric current waveform is observed in the metaldielectric (MD) configuration, with sparse high-current pulses in the positive half-cycle (HC) and a more uniform regime in the negative HC. This indicates that the discharge is operating in two alternating regimes with rather different properties. At high CO2 conversion regimes, a conductive coating is deposited on the dielectric. This so-called coated MD configuration yields a symmetric current waveform, with current peaks in both the positive and negative HCs. In a double-dielectric (DD) configuration, the current waveform is also symmetric, but without current peaks in both the positive and negative HC. Finally, the DD configuration with conductive coating on the inner surface of the outer dielectric, i.e. so-called coated DD, yields again an asymmetric current waveform, with current peaks in the negative HC. These different electrical characteristics are related to the presence of the conductive coating on the dielectric wall of the reactor and can be explained by an increase of the local barrier capacitance available for charge transfer. The different discharge regimes affect the CO2 conversion, more specifically, the CO2 conversion is lowest in the clean DD configuration. It is somewhat higher in the coated DD configuration, and still higher in the MD configuration. The clean and coated MD configuration, however, gave similar CO2 conversion. These results indicate that the conductivity of the dielectric reactor walls can highly promote the development of the high-amplitude discharge current pulses and subsequently the CO2 conversion. |
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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 |
000370974800030 |
Publication Date |
2016-01-21 |
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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 |
0963-0252 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
25 |
Open Access |
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Notes |
The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7-PEOPLE-2013-ITN) under Grant Agreement № 606889 (RAPID—Reactive Atmospheric Plasma processIng—eDucation network). |
Approved |
Most recent IF: 3.302 |
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Call Number |
c:irua:130790 |
Serial |
4006 |
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Permanent link to this record |
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Author |
Snoeckx, R.; Heijkers, S.; Van Wesenbeeck, K.; Lenaerts, S.; Bogaerts, A. |
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Title |
CO2conversion in a dielectric barrier discharge plasma: N2in the mix as a helping hand or problematic impurity? |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Energy & environmental science |
Abbreviated Journal |
Energ Environ Sci |
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Volume |
9 |
Issue |
9 |
Pages |
999-1011 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Carbon dioxide conversion and utilization has gained significant interest over the years. A novel gas conversion technique with great potential in this area is plasma technology. A lot of research has already been performed, but mostly on pure gases. In reality, N2 will always be an important impurity in effluent
gases. Therefore, we performed an extensive combined experimental and computational study on the effect of N2 in the range of 1–98% on CO2 splitting in dielectric barrier discharge (DBD) plasma. The presence of up to 50% N2 in the mixture barely influences the effective (or overall) CO2 conversion and energy efficiency, because the N2 metastable molecules enhance the absolute CO2 conversion, and this compensates for the lower CO2 fraction in the mixture. Higher N2 fractions, however, cause a drop in the CO2 conversion and energy efficiency. Moreover, in the entire CO2/N2 mixing ratio, several harmful compounds, i.e., N2O and NOx compounds, are produced in the range of several 100 ppm. The reaction pathways for the formation of these compounds are explained based on a kinetic analysis, which allows proposing solutions on how to prevent the formation of these harmful compounds. |
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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 |
000372243600030 |
Publication Date |
2015-12-15 |
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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 |
1754-5692 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
29.518 |
Times cited |
68 |
Open Access |
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Notes |
The authors acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 29.518 |
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Call Number |
c:irua:133169 |
Serial |
4020 |
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Permanent link to this record |
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Author |
Ozkan, A.; Dufour, T.; Silva, T.; Britun, N.; Snyders, R.; Bogaerts, A.; Reniers, F. |
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Title |
The influence of power and frequency on the filamentary behavior of a flowing DBD—application to the splitting of CO2 |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
25 |
Issue |
25 |
Pages |
025013 |
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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 experimental study, a flowing dielectric barrier discharge operating at atmospheric pressure is used for the splitting of CO2 into O2 and CO. The influence of the applied frequency and plasma power on the microdischarge properties is investigated to understand their role on the CO2 conversion. Electrical measurements are carried out to explain the conversion trends and to characterize the microdischarges through their number, their lifetime,
their intensity and the induced electrical charge. Their influence on the gas and electrode temperatures is also evidenced through optical emission spectroscopy and infrared imaging. It is shown that, in our configuration, the conversion depends mostly on the charge delivered in the plasma and not on the effective plasma voltage when the applied power is modified. Similarly, at constant total current, a better conversion is observed at low frequencies, where a less filamentary discharge regime with a higher effective plasma voltage than that at a higher
frequency is obtained. |
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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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Language |
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Wos |
000372337900015 |
Publication Date |
2016-02-25 |
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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 |
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 |
40 |
Open Access |
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Notes |
The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by ‘Fonds David et Alice Van Buuren’. N Britun is a postdoctoral researcher of the F.R.S.-FNRS, Belgium. |
Approved |
Most recent IF: 3.302 |
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Call Number |
c:irua:131904 |
Serial |
4021 |
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Permanent link to this record |