“Catalyzed growth of encapsulated carbyne”. Khalilov U, Vets C, Neyts EC, Carbon 153, 1 (2019). http://doi.org/10.1016/j.carbon.2019.06.110
Abstract: Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
DOI: 10.1016/j.carbon.2019.06.110
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“Mechanisms of selective nanocarbon synthesis inside carbon nanotubes”. Khalilov U, Neyts EC, Carbon 171, 72 (2021). http://doi.org/10.1016/j.carbon.2020.08.060
Abstract: The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
DOI: 10.1016/j.carbon.2020.08.060
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“Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles”. Fukuhara S, Bal KM, Neyts EC, Shibuta Y, Carbon 171, 806 (2021). http://doi.org/10.1016/j.carbon.2020.09.059
Abstract: The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
DOI: 10.1016/j.carbon.2020.09.059
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“A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation”. Neyts E, Maeyens A, Pourtois G, Bogaerts A, Carbon 49, 1013 (2011). http://doi.org/10.1016/j.carbon.2010.11.009
Abstract: Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
Times cited: 13
DOI: 10.1016/j.carbon.2010.11.009
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“Formation of endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes by simulated ion implantation”. Neyts EC, Bogaerts A, Carbon 47, 1028 (2009). http://doi.org/10.1016/j.carbon.2008.12.023
Abstract: The interaction of thermal and hyperthermal Ni ions with gas-phase C60 fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C60 is characterized in terms of the NiC60 binding sites, complex formation, and the collision and temperature induced deformation of the C60 cage structure. The simulations show how ion implantation theoretically allows the synthesis of both endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
Times cited: 15
DOI: 10.1016/j.carbon.2008.12.023
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“Ion irradiation for improved graphene network formation in carbon nanotube growth”. Neyts EC, Bogaerts A, Carbon 77, 790 (2014). http://doi.org/10.1016/j.carbon.2014.05.083
Abstract: Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
Times cited: 7
DOI: 10.1016/j.carbon.2014.05.083
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“Plasma enhanced growth of single walled carbon nanotubes at low temperature : a reactive molecular dynamics simulation”. Shariat M, Hosseini SI, Shokri B, Neyts EC, Carbon 65, 269 (2013). http://doi.org/10.1016/j.carbon.2013.08.025
Abstract: Low-temperature growth of carbon nanotubes (CNTs) has been claimed to provide a route towards chiral-selective growth, enabling a host of applications. In this contribution, we employ reactive molecular dynamics simulations to demonstrate how plasma-based deposition allows such low-temperature growth. We first show how ion bombardment during the growth affects the carbon dissolution and precipitation process. We then continue to demonstrate how a narrow ion energy window allows CNT growth at 500 K. Finally, we also show how CNTs in contrast cannot be grown in thermal CVD at this low temperature, but only at high temperature, in agreement with experimental data. (C) 2013 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
Times cited: 21
DOI: 10.1016/j.carbon.2013.08.025
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“Ammonia decomposition in a dielectric barrier discharge plasma: Insights from experiments and kinetic modeling”. Andersen Ja, van 't Veer K, Christensen Jm, Østberg M, Bogaerts A, Jensen Ad, Chemical engineering science 271, 118550 (2023). http://doi.org/10.1016/j.ces.2023.118550
Abstract: Utilizing ammonia as a storage medium for hydrogen is currently receiving increased attention. A possible method to retrieve the hydrogen is by plasma-catalytic decomposition. In this work, we combined an experimental study, using a dielectric barrier discharge plasma reactor, with a plasma kinetic model, to get insights into the decomposition mechanism. The experimental results revealed a similar effect on the ammonia conversion when changing the flow rate and power, where increasing the specific energy input (higher power or lower flow rate) gave an increased conversion. A conversion as high as 82 % was achieved at a specific energy input of 18 kJ/Nl. Furthermore, when changing the discharge volume from 31 to 10 cm3, a change in the plasma distribution factor from 0.2 to 0.1 was needed in the model to best describe the conversions of the experiments. This means that a smaller plasma volume caused a higher transfer of energy through micro-discharges (non-uniform plasma), which was found to promote the decomposition of ammonia. These results indicate that it is the collisions between NH3 and the high-energy electrons that initiate the decomposition. Moreover, the rate of ammonia destruction was found by the model to be in the order of 1022 molecules/(cm3 s) during the micro-discharges, which is 5 to 6 orders of magnitude higher than in the afterglows. A considerable re-formation of ammonia was found to take place in the afterglows, limiting the overall conversion. In addition, the model revealed that implementation of packing material in the plasma introduced high concentrations of surface-bound hydrogen atoms, which introduced an additional ammonia re-formation pathway through an Eley-Rideal reaction with gas phase NH2. Furthermore, a more uniform plasma is predicted in the presence of MgAl2O4, which leads to a lower average electron energy during micro-discharges and a lower conversion (37 %) at a comparable residence time for the plasma alone (51 %).
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.7
DOI: 10.1016/j.ces.2023.118550
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“NH3 decomposition for H2 production by thermal and plasma catalysis using bimetallic catalysts”. Meng S, Li S, Sun S, Bogaerts A, Liu Y, Yi Y, Chemical engineering science 283, 119449 (2024). http://doi.org/10.1016/j.ces.2023.119449
Abstract: Plasma catalysis has emerged as a promising approach for driving thermodynamically unfavorable chemical
reactions. Nevertheless, comprehending the mechanisms involved remains a challenge, leading to uncertainty
about whether the optimal catalyst in plasma catalysis aligns with that in thermal catalysis. In this research, we
explore this question by studying monometallic catalysts (Fe, Co, Ni and Mo) and bimetallic catalysts (Fe-Co, Mo-
Co, Fe-Ni and Mo-Ni) in both thermal catalytic and plasma catalytic NH3 decomposition. Our findings reveal that
the Fe-Co bimetallic catalyst exhibits the highest activity in thermal catalysis, the Fe-Ni bimetallic catalyst
outperforms others in plasma catalysis, indicating a discrepancy between the optimal catalysts for the two
catalytic modes in NH3 decomposition. Comprehensive catalyst characterization, kinetic analysis, temperature
program surface reaction experiments and plasma diagnosis are employed to discuss the key factors influencing
NH3 decomposition performance.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.7
DOI: 10.1016/j.ces.2023.119449
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“Hydrogeochemistry in the zinclead mining district of Les Malines (Gard, France)”. Bosch B, Leleu M, Oustrière P, Sarcia C, Sureau JF, Blommaert W, Gijbels R, Sadurski A, Vandelannoote R, Van Grieken R, Van 'T Dack L;, Chemical geology 55, 31 (1986). http://doi.org/10.1016/0009-2541(86)90125-7
Abstract: Sensitive multi-element analysis techniques together with major-element and isotopic analyses were applied to spring, mine and surface waters in the vicinity of an important known zinclead deposit in a carbonate environment, in the Les Malines area (Gard, France). Both the dissolved and suspended phases were investigated, and concretions and sediments were also considered in some cases. This methodological test shows that the ore body leaves various clear fingerprints, such as the Zn, As, Sb, Pb and U levels in the dissolved phase, the sulfate increment and the δ 34S. Some of the elements in solution are controlled by slightly soluble compounds, e.g. Zn by smithsonite and hydrozincite, Ba by barite, and Pb by hydrocerussite. Mapping the saturation indices for these elements appears useful for displaying the hydrogeochemical anomaly.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.524
Times cited: 3
DOI: 10.1016/0009-2541(86)90125-7
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“Potential energy surface of B4 and the total atomization energies of B2, B3 and B4”. Martin JML, François JP, Gijbels R, Chemical physics letters 189, 529 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 50
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“The rotational partition function of the symmetric top and the effect of K doubling thereon”. Martin JML, François JP, Gijbels R, Chemical physics letters 187, 375 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 6
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“The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes”. Dabaghmanesh S, Neek-Amal M, Partoens B, Neyts EC, Chemical physics letters 687, 188 (2017). http://doi.org/10.1016/J.CPLETT.2017.09.005
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 2
DOI: 10.1016/J.CPLETT.2017.09.005
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“Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule”. Martin JML, Taylor PR, François JP, Gijbels R, Chemical physics letters 222, 517 (1994). http://doi.org/10.1016/0009-2614(94)00378-5
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 14
DOI: 10.1016/0009-2614(94)00378-5
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“Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules”. Martin JML, Taylor PR, François JP, Gijbels R, Chemical physics letters 226, 475 (1994). http://doi.org/10.1016/0009-2614(94)00758-6
Abstract: Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 46
DOI: 10.1016/0009-2614(94)00758-6
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“Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical”. Cai ZL, Martin JML, François JP, Gijbels R, Chemical physics letters 252, 398 (1996). http://doi.org/10.1016/0009-2614(96)00183-2
Abstract: The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 28
DOI: 10.1016/0009-2614(96)00183-2
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“Bond switching regimes in nickel and nickel-carbon nanoclusters”. Neyts E, Shibuta Y, Bogaerts A, Chemical physics letters 488, 202 (2010). http://doi.org/10.1016/j.cplett.2010.02.024
Abstract: Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 20
DOI: 10.1016/j.cplett.2010.02.024
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“Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential”. Georgieva V, Todorov IT, Bogaerts A, Chemical physics letters 485, 315 (2010). http://doi.org/10.1016/j.cplett.2009.12.067
Abstract: A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 16
DOI: 10.1016/j.cplett.2009.12.067
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“On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition”. Shariat M, Shokri B, Neyts EC, Chemical physics letters 590, 131 (2013). http://doi.org/10.1016/j.cplett.2013.10.061
Abstract: Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 14
DOI: 10.1016/j.cplett.2013.10.061
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“On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2”. Martin JML, François JP, Gijbels R, Chemical physics letters 193, 243 (1992). http://doi.org/10.1016/0009-2614(92)85662-T
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 42
DOI: 10.1016/0009-2614(92)85662-T
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“Structure and infrared spectroscopy of the C11 molecule”. Martin JML, François JP, Gijbels R, Almlöf J, Chemical physics letters 187, 367 (1991). http://doi.org/10.1016/0009-2614(91)80267-2
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 42
DOI: 10.1016/0009-2614(91)80267-2
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“The structure, energetics, and harmonic vibrations of B3N”. Slanina Z, Martin JML, François JP, Gijbels R, Chemical physics letters 201, 54 (1993). http://doi.org/10.1016/0009-2614(93)85033-K
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 20
DOI: 10.1016/0009-2614(93)85033-K
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“Structures and thermochemistry of B3N3 and B4N4”. Martin JML, El-Yazal J, François JP, Gijbels R, Chemical physics letters 232, 289 (1995). http://doi.org/10.1016/0009-2614(94)01336-T
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 35
DOI: 10.1016/0009-2614(94)01336-T
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“Plasma Catalysis: Synergistic Effects at the Nanoscale”. Neyts EC, Ostrikov KK, Sunkara MK, Bogaerts A, Chemical reviews 115, 13408 (2015). http://doi.org/10.1021/acs.chemrev.5b00362
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.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 47.928
Times cited: 204
DOI: 10.1021/acs.chemrev.5b00362
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“Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage”. Hoffman BM, Lukoyanov D, Yang Z-Y, Dean DR, Seefeldt LC, Chemical Reviews 114, 4041 (2014). http://doi.org/10.1021/cr400641x
Abstract: Ammonia is a crucial nutrient used for plant growth and as a building block in pharmaceutical and chemical industry, produced via nitrogen fixation of the ubiquitous atmospheric N2. Current industrial ammonia production relies heavily on fossil resources, but a lot of work is put into developing non-fossil based pathways. Among these is the use of nonequilibrium plasma. In this work, we investigated water vapor as H source for nitrogen fixation into NH3 by non-equilibrium plasma. The highest selectivity towards NH3 was observed with low amounts of added H2O vapor, but the highest production rate was reached at high H2O vapor.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
DOI: 10.1021/cr400641x
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“Spastin gene mutations in Bulgarian patients with hereditary spastic paraplegia”. Ivanova N, Löfgren A, Tournev I, Rousev R, Andreeva A, Jordanova A, Georgieva V, Deconinck T, Timmerman V, Kremensky I, De Jonghe P, Mitev V, Clinical genetics 70, 490 (2006). http://doi.org/10.1111/j.1399-0004.2006.00705.x
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Neurogenetics Group; Peripheral Neuropathies Group
Impact Factor: 3.326
Times cited: 6
DOI: 10.1111/j.1399-0004.2006.00705.x
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“Effect of plasma-induced oxidative stress on the glycolysis pathway of Escherichia coli”. Ranjbar S, Shahmansouri M, Attri P, Bogaerts A, Computers In Biology And Medicine 127, 104064 (2020). http://doi.org/10.1016/j.compbiomed.2020.104064
Abstract: Antibiotic resistance is one of the world’s most urgent public health problems. Due to its antibacterial properties, cold atmospheric plasma (CAP) may serve as an alternative method to antibiotics. It is claimed that oxidative stress caused by CAP is the main reason of bacteria inactivation. In this work, we computationally investigated the effect of plasma-induced oxidation on various glycolysis metabolites, by monitoring the production of the biomass. We observed that in addition to the significant reduction in biomass production, the rate of some reactions has increased. These reactions produce anti-oxidant products, showing the bacterial defense mechanism to escape the oxidative damage. Nevertheless, the simulations show that the plasma-induced oxidation effect is much stronger than the defense mechanism, causing killing of the bacteria.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.7
DOI: 10.1016/j.compbiomed.2020.104064
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Oliveira MC, Yusupov M, Cordeiro RM, Bogaerts A (2021) Unraveling the permeation of reactive species across nitrated membranes by computer simulations. 104768
Abstract: Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies.
Keywords: A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 1.836
DOI: 10.1016/j.compbiomed.2021.104768
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“Evaluation of time-of-flight secondary ion mass spectrometry for metal contamination monitoring on wafer surfaces”. de Witte H, de Gendt S, Douglas M, Conard T, Kenis K, Mertens PW, Vandervorst W, Gijbels R, Journal of the electrochemical society 147, 13 (2000). http://doi.org/10.1149/1.1393457
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.259
Times cited: 14
DOI: 10.1149/1.1393457
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“Gas purification by nonthermal plasma : a case study of ethylene”. Aerts R, Tu X, Van Gaens W, Whitehead JC, Bogaerts A, Environmental science and technology 47, 6478 (2013). http://doi.org/10.1021/es400405c
Abstract: The destruction of ethylene in a dielectric barrier discharge plasma is investigated by the combination of kinetic modeling and experiments, as a case study for plasma-based gas purification. The influence of the specific energy deposition on the removal efficiency and the selectivity toward CO and CO2 is studied for different concentrations of ethylene. The model allows the identication of the destruction pathway in dry and humid air. The latter is found to be mainly initiated by metastable N2 molecules, but the further destruction steps are dominated by O atoms and OH radicals. Upon increasing air humidity, the removal efficiency drops by ±15% (from 85% to 70%), but the selectivity toward CO and CO2 stays more or less constant at 60% and 22%, respectively. Beside CO and CO2, we also identified acetylene, formaldehyde, and water as byproducts of the destruction process, with concentrations of 1606 ppm, 15033 ppm, and 185 ppm in humid air (with 20% RH), respectively. Finally, we investigated the byproducts generated by the humid air discharge itself, which are the greenhouse gases O3, N2O, and the toxic gas NO2.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.198
Times cited: 56
DOI: 10.1021/es400405c
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