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Author Drukarev, E.; Mikhailov, A.; Rakhimov, K.Y.; Yusupov, H. pdf  doi
openurl 
  Title Relativistic photoeffect for s states in a central field Type A1 Journal article
  Year 2020 Publication European Physical Journal D Abbreviated Journal Eur Phys J D  
  Volume 74 Issue 8 Pages 166-169  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We study the photoionization of the s states in the systems bound by sufficiently weak central fields V(r) for the large photon energies corresponding to the relativistic photoelectrons. We demonstrate that the energy dependence of the photoionization cross section can be obtained without solving the wave equation. We show that the shape of the energy dependence of the cross section is determined by analytical properties of the binding potential V(r). We find the cross sections for the potentials V(r) which have singularities in the origin, on the real axis and in the complex plane.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000560347800005 Publication Date 2020-08-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1434-6060; 1434-6079 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.8 Times cited Open Access  
  Notes ; ; Approved Most recent IF: 1.8; 2020 IF: 1.288  
  Call Number UA @ admin @ c:irua:171172 Serial 6593  
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Author Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M. url  doi
openurl 
  Title Out-of-plane permittivity of confined water Type A1 Journal article
  Year 2020 Publication Physical Review E Abbreviated Journal Phys Rev E  
  Volume 102 Issue 2 Pages 022803  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)].  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000560660400004 Publication Date 2020-08-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1539-3755; 1550-2376 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 38 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:171157 Serial 6574  
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Author Bogaerts, A.; Tu, X.; Whitehead, J.C.; Centi, G.; Lefferts, L.; Guaitella, O.; Azzolina-Jury, F.; Kim, H.-H.; Murphy, A.B.; Schneider, W.F.; Nozaki, T.; Hicks, J.C.; Rousseau, A.; Thevenet, F.; Khacef, A.; Carreon, M. pdf  url
doi  openurl
  Title The 2020 plasma catalysis roadmap Type A1 Journal article
  Year 2020 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 53 Issue 44 Pages 443001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, CH4 activation into hydrogen, higher hydrocarbons or oxygenates, and NH3 synthesis. Other applications are already more established, such as for air pollution control, e.g. volatile organic compound remediation, particulate matter and NOx removal. In addition, plasma is also very promising for catalyst synthesis and treatment. Plasma catalysis clearly has benefits over ‘conventional’ catalysis, as outlined in the Introduction. However, a better insight into the underlying physical and chemical processes is crucial. This can be obtained by experiments applying diagnostics, studying both the chemical processes at the catalyst surface and the physicochemical mechanisms of plasma-catalyst interactions, as well as by computer modeling. The key challenge is to design cost-effective, highly active and stable catalysts tailored to the plasma environment. Therefore, insight from thermal catalysis as well as electro- and photocatalysis is crucial. All these aspects are covered in this Roadmap paper, written by specialists in their field, presenting the state-of-the-art, the current and future challenges, as well as the advances in science and technology needed to meet these challenges.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000563194400001 Publication Date 2020-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.4 Times cited Open Access OpenAccess  
  Notes U.S. Department of Energy, DE-FE0031862 DE-FG02-06ER15830 ; U.S. Air Force Office of Scientific Research, FA9550-18-1-0157 ; University of Antwerp, 32249 ; JSPS KAKENSHI, JP18H01208 ; UK EPSRC Impact Acceleration Account; National Science Foundation, EEC-1647722 ; H2020 Marie Skłodowska-Curie Actions, 823745 ; Horizon 2020 Framework Programme, 810182 – SCOPE ERC Synergy pr ; This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182—SCOPE ERC Synergy project). Approved Most recent IF: 3.4; 2020 IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:171915 Serial 6408  
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Author Marimuthu, P.; Razzokov, J.; Eshonqulov, G. pdf  url
doi  openurl
  Title Disruption of conserved polar interactions causes a sequential release of Bim mutants from the canonical binding groove of Mcl1 Type A1 Journal article
  Year 2020 Publication International Journal Of Biological Macromolecules Abbreviated Journal Int J Biol Macromol  
  Volume 158 Issue Pages 364-374  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Mcl1 is an important anti-apoptotic member of the Bcl2 family proteins that are upregulated in several cancer malignancies. The canonical binding groove (CBG) located at the surface of Mcl1 exhibits a critical role in binding partners selectively via the BH3-domain of pro-apoptotic Bcl2 family members that trigger the downregulation of Mcl1 function. There are several crystal structures of point-mutated pro-apoptotic Bim peptides in complex with Mcl1. However, the mechanistic effects of such point-mutations towards peptide binding and complex stability still remain unexplored. Here, the effects of the reported point mutations in Bim peptides and their binding mechanisms to Mcl1 were computationally evaluated using atomistic-level steered molecular dynamics (SMD) simulations. A range of external-forces and constant-velocities were applied to the Bim peptides to uncover the mechanistic basis of peptide dissociation from the CBG of Mcl1. Although the peptides showed similarities in their dissociation pathways, the peak rupture forces varied significantly. According to simulations results, the disruption of the conserved polar contacts at the complex interface causes a sequential release of the peptides from the CBG of Mcl1. Overall, the results obtained from the current study may provide valuable insights for the development of novel anti-cancer peptide-inhibitors that can downregulate Mcl1’s function.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000564486400010 Publication Date 2020-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0141-8130 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.2 Times cited Open Access  
  Notes P.M. gratefully acknowledges the Sigrid Jusélius Foundation, Joe, Pentti and Tor Borg Memorial Fund for computational and laboratory infrastructure, the Bioinformatics infrastructure facility supported by Biocenter Finland, CSC-IT Center for Science (Project: 2000461) for the high performance computational facility; Prof. Outi Salo-Ahen, SBL, Pharmacy, Åbo Akademi University and Prof. Olli Pentikäinen, MedChem, University of Turku for valuable discussion; Dr. Jukka Lehtonen for the IT support; and specially thanks Prof. Mark Johnson, SBL, Åbo Akademi University, for providing the lab facility. Approved Most recent IF: 8.2; 2020 IF: 3.671  
  Call Number PLASMANT @ plasmant @c:irua:169231 Serial 6365  
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Author Vermeiren, V.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-Based CO2Conversion: To Quench or Not to Quench? Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 34 Pages 18401-18415  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma technology is gaining increasing interest for CO2 conversion. The gas temperature in (and after) the plasma reactor largely affects the performance. Therefore, we examine the effect of cooling/quenching, during and after the plasma, on the CO2 conversion and energy efficiency, for typical “warm” plasmas, by means of chemical kinetics modeling. For plasmas at low specific energy input (SEI ∼ 0.5 eV/molecule), it is best to quench at the plasma end, while for high-SEI plasmas (SEI ∼ 4 eV/molecule), quenching at maximum conversion is better. For low-SEI plasmas, quenching can even increase the conversion beyond the dissociation in the plasma, known as superideal quenching. To better understand the effects of quenching at different plasma conditions, we study the dissociation and recombination rates, as well as the vibrational distribution functions (VDFs) of CO2, CO, and O2. When a high vibrational−translational (VT) nonequilibrium exists at the moment of quenching, the dissociation and recombination reaction rates both increase. Depending on the conversion degree at the moment of quenching, this can lead to a net increase or decrease of CO2 conversion. In general, however, and certainly for equilibrium plasmas at high temperature, quenching after the plasma helps prevent recombination reactions and clearly enhances the final CO2 conversion. We also investigate the effect of different quenching cooling rates on the CO2 conversion and energy efficiency. Finally, we compare plasma-based conversion to purely thermal conversion. For warm plasmas with typical temperatures of 3000−4000 K, the conversion is roughly thermal.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000566481000003 Publication Date 2020-08-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; This research was supported by the FWO project (grant no. G.0383.16N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 810182SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:172052 Serial 6407  
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Author Ghorbanfekr, H.; Behler, J.; Peeters, F.M. pdf  doi
openurl 
  Title Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett  
  Volume 11 Issue 17 Pages 7363-7370  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000569375400061 Publication Date 2020-08-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.7 Times cited 35 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; Approved Most recent IF: 5.7; 2020 IF: 9.353  
  Call Number UA @ admin @ c:irua:171996 Serial 6546  
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Author van ‘t Veer, K.; Reniers, F.; Bogaerts, A. pdf  url
doi  openurl
  Title Zero-dimensional modeling of unpacked and packed bed dielectric barrier discharges: the role of vibrational kinetics in ammonia synthesis Type A1 Journal article
  Year 2020 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T  
  Volume 29 Issue 4 Pages 045020  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We present a zero-dimensional plasma kinetics model, including both surface and gas phase kinetics, to determine the role of vibrationally excited states in plasma-catalytic ammonia synthesis. We defined a new method to systematically capture the conditions of dielectric barrier discharges (DBDs), including those found in packed bed DBDs. We included the spatial and temporal nature of such discharges by special consideration of the number of micro-discharges in the model. We introduce a parameter that assigns only a part of the plasma power to the microdischarges, to scale the model conditions from filamentary to uniform plasma. Because of the spatial and temporal behaviour of the micro-discharges, not all micro-discharges occurring in the plasma reactor during a certain gas residence time are affecting the molecules. The fraction of power considered in the model ranges from 0.005 %, for filamentary plasma, to 100 %, for uniform plasma. If vibrational excitation is included in the plasma chemistry, these different conditions, however, yield an ammonia density that is only varying within one order of magnitude. At only 0.05 % of the power put into the uniform plasma component, a model neglecting vibrational excitation clearly does not result in adequate amounts of ammonia. Thus, our new model, which accounts for the concept in which not all the power is deposited by the micro-discharges, but some part may also be distributed in between them, suggests that vibrational kinetic processes are really important in (packed bed) DBDs. Indeed, vibrational excitation takes place in both the uniform plasma between the micro-discharges and in the strong micro-discharges, and is responsible for an increased N2 dissociation rate. This is shown here for plasma-catalytic ammonia synthesis, but might also be valid for other gas conversion applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000570241500001 Publication Date 2020-04-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.8 Times cited Open Access  
  Notes This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Dr. Fatme Jardali for the discussions on plasma kinetic modelling and Dr. Jungmi Hong and Dr. Anthony B. Murphy for their aid in the calculation of the diffusion coefficients. Approved Most recent IF: 3.8; 2020 IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:168097 Serial 6359  
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Author Zhang, H.; Zhang, H.; Trenchev, G.; Li, X.; Wu, Y.; Bogaerts, A. pdf  url
doi  openurl
  Title Multi-dimensional modelling of a magnetically stabilized gliding arc plasma in argon and CO2 Type A1 Journal article
  Year 2020 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T  
  Volume 29 Issue 4 Pages 045019  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This study focuses on a magnetically stabilized gliding arc (MGA) plasma. Two fully coupled flow-plasma models (in 3D and 2D) are presented. The 3D model is applied to compare the arc dynamics of the MGA with a traditional gas-driven gliding arc. The 2D model is used for a detailed parametric study on the effect of the external magnetic field. The results show that the relative velocity between the plasma and feed gas is generated due to the Lorentz force, which can increase the plasma-treated gas fraction. The magnetic field also helps to decrease the gas temperature by enhancing heat transfer and to increase the electron number density. This work shows the potential of an external magnetic field to control the gliding arc behavior, for enhanced gas conversion at low gas flow rates.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000570241800001 Publication Date 2020-04-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.8 Times cited Open Access  
  Notes Fonds Wetenschappelijk Onderzoek, G.0383.16N ; National Natural Science Foundation of China, 51706204 51707144 ; State Key Laboratory of Electrical Insulation and Power Equipment, EIPE19302 ; The authors acknowledge financial support from the Fund for Scientific Research—Flanders (FWO; Grant G.0383.16 N), National Natural Science Foundation of China under Grant Nos. 51706204, 51707144, and State Key Laboratory of Electrical Insulation and Power Equipment (EIPE19302). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and Universiteit Antwerpen. Finally, Hantian Zhang acknowledges financial support from the China Scholarship Council. Approved Most recent IF: 3.8; 2020 IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:169218 Serial 6360  
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Author Verheyen, C.; Silva, T.; Guerra, V.; Bogaerts, A. pdf  url
doi  openurl
  Title The effect of H2O on the vibrational populations of CO2in a CO2/H2O microwave plasma: a kinetic modelling investigation Type A1 Journal article
  Year 2020 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T  
  Volume 29 Issue 9 Pages 095009  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma has been studied for several years to convert CO2 into value-added products. If CO2 could be converted in the presence of H2O as a cheap H-source for making syngas and oxygenates, it would mimic natural photosynthesis. However, CO2/H2O plasmas have not yet been extensively studied, not by experiments, and certainly not computationally. Therefore, we present here a kinetic modelling study to obtain a greater understanding of the vibrational kinetics of a CO2/H2O microwave plasma. For this purpose, we first created an electron impact cross section set for H2O, using a swarm-derived method. We added the new cross section set and CO2/H2O-related chemistry to a pure CO2 model. While it was expected that H2O addition mainly causes quenching of the CO2 asymmetric mode vibrational levels due to the additional CO2/H2O vibrational-translational relaxation, our model shows that the modifications in the vibrational kinetics are mainly induced by the strong electron dissociative attachment to H2O molecules, causing a reduction in electron density, and the corresponding changes in the input of energy into the CO2 vibrational levels by electron impact processes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000570601300001 Publication Date 2020-09-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.8 Times cited Open Access  
  Notes Fonds Wetenschappelijk Onderzoek, 1184820N ; Fundação para a Ciência e a Tecnologia, under projects UIDB/50010/2020 and ; This research was supported by FWO–PhD fellowshipaspirant, Grant 1184820N. VG and TS were partially supported by the Portuguese FCT, under projects UIDB/50010/2020 and UIDP/50010/2020 Approved Most recent IF: 3.8; 2020 IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:172011 Serial 6433  
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Author Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. pdf  url
doi  openurl
  Title Free energy barriers from biased molecular dynamics simulations Type A1 Journal article
  Year 2020 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 153 Issue 11 Pages 114118  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000574665600004 Publication Date 2020-09-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.4 Times cited Open Access  
  Notes Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. Approved Most recent IF: 4.4; 2020 IF: 2.965  
  Call Number PLASMANT @ plasmant @c:irua:172456 Serial 6420  
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Author Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L. pdf  url
doi  openurl
  Title Plasma-driven catalysis: green ammonia synthesis with intermittent electricity Type A1 Journal article
  Year 2020 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 22 Issue 19 Pages 6258-6287  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)  
  Abstract Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000575015700002 Publication Date 2020-09-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9262 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.8 Times cited 4 Open Access  
  Notes ; ; Approved Most recent IF: 9.8; 2020 IF: 9.125  
  Call Number PLASMANT @ plasmant @c:irua:172671 Serial 6430  
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Author Marimuthu, P.; Razzokov, J.; Singaravelu, K.; Bogaerts, A. pdf  url
doi  openurl
  Title Predicted Hotspot Residues Involved in Allosteric Signal Transmission in Pro-Apoptotic Peptide—Mcl1 Complexes Type A1 Journal article
  Year 2020 Publication Biomolecules Abbreviated Journal Biomolecules  
  Volume 10 Issue 8 Pages 1114  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Mcl1 is a primary member of the Bcl–2 family—anti–apoptotic proteins (AAP)—that is overexpressed in several cancer pathologies. The apoptotic regulation is mediated through the binding of pro-apoptotic peptides (PAPs) (e.g., Bak and Bid) at the canonical hydrophobic binding groove (CBG) of Mcl1. Although all PAPs form amphipathic α-helices, their amino acid sequences vary to different degree. This sequence variation exhibits a central role in the binding partner selectivity towards different AAPs. Thus, constructing a novel peptide or small organic molecule with the ability to mimic the natural regulatory process of PAP is essential to inhibit various AAPs. Previously reported experimental binding free energies (BFEs) were utilized in the current investigation aimed to understand the mechanistic basis of different PAPs targeted to mMcl1. Molecular dynamics (MD) simulations used to estimate BFEs between mMcl1—PAP complexes using Molecular Mechanics-Generalized Born Solvent Accessible (MMGBSA) approach with multiple parameters. Predicted BFE values showed an excellent agreement with the experiment (R2 = 0.92). The van–der Waals (ΔGvdw) and electrostatic (ΔGele) energy terms found to be the main energy components that drive heterodimerization of mMcl1—PAP complexes. Finally, the dynamic network analysis predicted the allosteric signal transmission pathway involves more favorable energy contributing residues. In total, the results obtained from the current investigation may provide valuable insights for the synthesis of a novel peptide or small organic inhibitor targeting Mcl1.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000578895600001 Publication Date 2020-07-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2218-273X ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes P.M. gratefully acknowledges the use of the bioinformatics infrastructure facility supported by Biocenter Finland and the CSC-IT Center for Science (Project: 2000461) for the computational facility; Jukka Lehtonen for the IT support; Mark Johnson (SBL) Åbo Akademi University for providing the lab support and Outi Salo-Ahen (Pharmacy) Åbo Akademi University and Olli T. Pentikäinen (Institute of Biomedicine) University of Turku, for their valuable support and discussion. Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:170486 Serial 6396  
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Author Attri, P.; Park, J.-H.; De Backer, J.; Kim, M.; Yun, J.-H.; Heo, Y.; Dewilde, S.; Shiratani, M.; Choi, E.H.; Lee, W.; Bogaerts, A. pdf  url
doi  openurl
  Title Structural modification of NADPH oxidase activator (Noxa 1) by oxidative stress: An experimental and computational study Type A1 Journal article
  Year 2020 Publication International Journal Of Biological Macromolecules Abbreviated Journal Int J Biol Macromol  
  Volume 163 Issue Pages 2405-2414  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract NADPH oxidases 1 (NOX1) derived reactive oxygen species (ROS) play an important role in the progression of cancer through signaling pathways. Therefore, in this paper, we demonstrate the effect of cold atmospheric plasma (CAP) on the structural changes of Noxa1 SH3 protein, one of the regulatory subunits of NOX1. For this purpose, firstly we purified the Noxa1 SH3 protein and analyzed the structure using X-ray crystallography, and subsequently, we treated the protein with two types of CAP reactors such as pulsed dielectric barrier discharge (DBD) and Soft Jet for different time intervals. The structural deformation of Noxa1 SH3 protein was analyzed by various experimental methods (circular dichroism, fluorescence, and NMR spectroscopy) and by MD simulations. Additionally, we demonstrate the effect of CAP (DBD and Soft Jet) on the viability and expression of NOX1 in A375 cancer cells. Our results are useful to understand the structural modification/oxidation occur in protein due to reactive oxygen and nitrogen (RONS) species generated by CAP.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000579839600233 Publication Date 2020-09-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0141-8130 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.2 Times cited Open Access  
  Notes European Marie Skłodowska-Curie Individual Fellowship, 743546 ; JSPS, 20K14454 ; National Research Foundation of Korea, 2019M3A9F6021810 NRF-2017M3A9F6029753 NRF-2019M3E5D6063903 NRF-2016R1A6A3A04010213 ; Brain Korea 21; MSIT, NRF-2016K1A4A3914113 ; Hercules Foundation; Flemish Government; UA; We gratefully acknowledge the European Marie SkłodowskaCurie Individual Fellowship “Anticancer-PAM” within Horizon 2020 (grant number 743546). This work was also supported by JSPS-KAKENHI grant number 20K14454. Additionally, work was supported by several grants (2019M3A9F6021810, NRF2017M3A9F6029753, NRF-2019M3E5D6063903 to W. Lee), Basic Science Research Program (NRF-2016R1A6A3A04010213 to J.H. Yun) through the National Research Foundation of Korea and in part by the Brain Korea 21 (BK21) PLUS program (J.H.P.). EHC is thankful to National Research Foundation (NRF) of Korea, funded by the Korea government (MSIT) under the grant number (NRF2016K1A4A3914113). The computational work was carried out 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. Approved Most recent IF: 8.2; 2020 IF: 3.671  
  Call Number PLASMANT @ plasmant @c:irua:172451 Serial 6419  
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Author Hollevoet, L.; Jardali, F.; Gorbanev, Y.; Creel, J.; Bogaerts, A.; Martens, J.A. pdf  url
doi  openurl
  Title Towards green ammonia synthesis through plasma-driven nitrogen oxidation and catalytic reduction Type A1 Journal article
  Year 2020 Publication Angewandte Chemie-International Edition Abbreviated Journal Angew Chem Int Edit  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Ammonia is an industrial large-volume chemical, with its main application in fertilizer production. It also attracts increasing attention as a green-energy vector. Over the past century, ammonia production has been dominated by the Haber-Bosch process, in which a mixture of nitrogen and hydrogen gas is converted to ammonia at high temperatures and pressures. Haber-Bosch processes with natural gas as the source of hydrogen are responsible for a significant share of the global CO(2)emissions. Processes involving plasma are currently being investigated as an alternative for decentralized ammonia production powered by renewable energy sources. In this work, we present the PNOCRA process (plasma nitrogen oxidation and catalytic reduction to ammonia), combining plasma-assisted nitrogen oxidation and lean NO(x)trap technology, adopted from diesel-engine exhaust gas aftertreatment technology. PNOCRA achieves an energy requirement of 4.6 MJ mol(-1)NH(3), which is more than four times less than the state-of-the-art plasma-enabled ammonia synthesis from N(2)and H(2)with reasonable yield (>1 %).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000580489400001 Publication Date 2020-09-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1433-7851; 0570-0833 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 16.6 Times cited 1 Open Access  
  Notes ; We gratefully acknowledge the financial support by the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108). J.A.M. and A.B. acknowledge the Flemish Government for long-term structural funding (Methusalem). ; Approved Most recent IF: 16.6; 2020 IF: 11.994  
  Call Number UA @ admin @ c:irua:173589 Serial 6634  
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Author Freund, E.; Spadola, C.; Schmidt, A.; Privat-Maldonado, A.; Bogaerts, A.; von Woedtke, T.; Weltmann, K.-D.; Heidecke, C.-D.; Partecke, L.-I.; Käding, A.; Bekeschus, S. pdf  url
doi  openurl
  Title Risk Evaluation of EMT and Inflammation in Metastatic Pancreatic Cancer Cells Following Plasma Treatment Type A1 Journal article
  Year 2020 Publication Frontiers in physics Abbreviated Journal Front. Phys.  
  Volume 8 Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The requirements for new technologies to serve as anticancer agents go far beyond their toxicity potential. Novel applications also need to be safe on a molecular and patient level. In a broader sense, this also relates to cancer metastasis and inflammation. In a previous study, the toxicity of an atmospheric pressure argon plasma jet in four human pancreatic cancer cell lines was confirmed and plasma treatment did not promote metastasis in vitro and in ovo. Here, these results are extended by additional types of analysis and new models to validate and define on a molecular level the changes related to metastatic processes in pancreatic cancer cells following plasma treatment in vitro and in ovo. In solid tumors that were grown on the chorion-allantois membrane of fertilized chicken eggs (TUM-CAM), plasma treatment induced modest to profound apoptosis in the tissues. This, however, was not associated with a change in the expression levels of adhesion molecules, as shown using immunofluorescence of ultrathin tissue sections. Culturing of the cells detached from these solid tumors for 6d revealed a similar or smaller total growth area and expression of ZEB1, a transcription factor associated with cancer metastasis, in the plasma-treated pancreatic cancer tissues. Analysis of in vitro and in ovo supernatants of 13 different cytokines and chemokines revealed cell line-specific effects of the plasma treatment but a noticeable increase of, e.g., growth-promoting interleukin 10 was not observed. Moreover, markers of epithelial-to-mesenchymal transition (EMT), a metastasis-promoting cellular program, were investigated. Plasma-treated pancreatic cancer cells did not present an EMT-profile. Finally, a realistic 3D tumor spheroid co-culture model with pancreatic stellate cells was employed, and the invasive properties in a gel-like cellular matrix were investigated. Tumor outgrowth and spread was similar or decreased in the plasma conditions. Altogether, these results provide valuable insights into the effect of plasma treatment on metastasis-related properties of cancer cells and did not suggest EMT-promoting effects of this novel cancer therapy.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000581086900001 Publication Date 2020-10-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2296-424X ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.1 Times cited Open Access  
  Notes We thankfully acknowledge the technical support by Felix Niessner and Antje Janetzko. We also thank Jonas Van Audenaerde and Evelien Smits for generating the transduced cell lines used in this study. Approved Most recent IF: 3.1; 2020 IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:172448 Serial 6425  
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Author Privat-Maldonado, A.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma in Cancer Treatment Type Editorial
  Year 2020 Publication Cancers Abbreviated Journal Cancers  
  Volume 12 Issue 9 Pages 2617  
  Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cancer is the second leading cause of death worldwide, and while science has advanced significantly to improve the treatment outcome and quality of life in cancer patients, there are still many issues with the current therapies, such as toxicity and the development of resistance to treatment [...]  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000581447500001 Publication Date 2020-09-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:172460 Serial 6413  
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Author Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. pdf  doi
openurl 
  Title Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon Type A1 Journal article
  Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci  
  Volume 537 Issue Pages 147775  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000582798700006 Publication Date 2020-09-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.387 Times cited 2 Open Access Not_Open_Access  
  Notes ; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; Approved Most recent IF: 3.387  
  Call Number UA @ admin @ c:irua:174299 Serial 6683  
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Author Grubova, I.Y.; Surmeneva, M.A.; Surmenev, R.A.; Neyts, E.C. url  doi
openurl 
  Title Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study Type A1 Journal article
  Year 2020 Publication RSC advances Abbreviated Journal  
  Volume 10 Issue 62 Pages 37800-37805  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Hydroxyapatite (HAP) is frequently used as biocompatible coating on Ti-based implants. In this context, the HAP-Ti adhesion is of crucial importance. Here, we report ab initio calculations to investigate the influence of Si incorporation into the amorphous calcium-phosphate (a-HAP) structure on the interfacial bonding mechanism between the a-HAP coating and an amorphous titanium dioxide (a-TiO2) substrate, contrasting two different density functionals: PBE-GGA, and DFT-D3, which are capable of describing the influence of the van der Waals (vdW) interactions. In particular, we discuss the effect of dispersion on the work of adhesion (W-ad), equilibrium geometries, and charge density difference (CDD). We find that replacement of P by Si in a-HAP (a-Si-HAP) with the creation of OH vacancies as charge compensation results in a significant increase in the bond strength between the coating and substrate in the case of using the PBE-GGA functional. However, including the vdW interactions shows that these forces considerably contribute to the W-ad. We show that the difference (W-ad – W-ad(vdW)) is on average more than 1.1 J m(-2) and 0.5 J m(-2) for a-HAP/a-TiO2 and a-Si-HAP/a-TiO2, respectively. These results reveal that including vdW interactions is essential for accurately describing the chemical bonding at the a-HAP/a-TiO2 interface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000583523300025 Publication Date 2020-10-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes ; The authors gratefully acknowledge financial support from the Russian president's grant MK-330.2020.8 and BOF Fellowships for International Joint PhD students funded by University of Antwerp (UAntwerp, project number 32545). The work was carried out at Tomsk Polytechnic University within the framework of Tomsk Polytechnic University Competitiveness Enhancement Program grant and in part using the Turing HPC infrastructure of the CalcUA core facility of the UAntwerp, a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerp, Belgium. ; Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:173603 Serial 6499  
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Author Verloy, R.; Privat-Maldonado, A.; Smits, E.; Bogaerts, A. pdf  url
doi  openurl
  Title Cold Atmospheric Plasma Treatment for Pancreatic Cancer–The Importance of Pancreatic Stellate Cells Type A1 Journal article
  Year 2020 Publication Cancers Abbreviated Journal Cancers  
  Volume 12 Issue 10 Pages 2782  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)  
  Abstract Pancreatic ductal adenocarcinoma (PDAC) is a lethal disease with low five-year survival rates of 8% by conventional treatment methods, e.g., chemotherapy, radiotherapy, and surgery. PDAC shows high resistance towards chemo- and radiotherapy and only 15–20% of all patients can have surgery. This disease is predicted to become the third global leading cause of cancer death due to its significant rise in incidence. Therefore, the development of an alternative or combinational method is necessary to improve current approaches. Cold atmospheric plasma (CAP) treatments could offer multiple advantages to this emerging situation. The plasma-derived reactive species can induce oxidative damage and a cascade of intracellular signaling pathways, which could lead to cell death. Previous reports have shown that CAP treatment also influences cells in the tumor microenvironment, such as the pancreatic stellate cells (PSCs). These PSCs, when activated, play a crucial role in the propagation, growth and survival of PDAC tumors. However, the effect of CAP on PSCs is not yet fully understood. This review focuses on the application of CAP for PDAC treatment and the importance of PSCs in the response to treatment.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000584150700001 Publication Date 2020-09-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Server Medical Art templates were used for creating figures. Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:172454 Serial 6418  
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Author Bengtson, C.; Bogaerts, A. pdf  url
doi  openurl
  Title On the Anti-Cancer Effect of Cold Atmospheric Plasma and the Possible Role of Catalase-Dependent Apoptotic Pathways Type A1 Journal article
  Year 2020 Publication Cells Abbreviated Journal Cells  
  Volume 9 Issue 10 Pages 2330  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cold atmospheric plasma (CAP) is a promising new agent for (selective) cancer treatment, but the underlying cause of the anti-cancer effect of CAP is not well understood yet. Among different theories and observations, one theory in particular has been postulated in great detail and consists of a very complex network of reactions that are claimed to account for the anti-cancer effect of CAP. Here, the key concept is a reactivation of two specific apoptotic cell signaling pathways through catalase inactivation caused by CAP. Thus, it is postulated that the anti-cancer effect of CAP is due to its ability to inactivate catalase, either directly or indirectly. A theoretical investigation of the proposed theory, especially the role of catalase inactivation, can contribute to the understanding of the underlying cause of the anti-cancer effect of CAP. In the present study, we develop a mathematical model to analyze the proposed catalase-dependent anti-cancer effect of CAP. Our results show that a catalase-dependent reactivation of the two apoptotic pathways of interest is unlikely to contribute to the observed anti-cancer effect of CAP. Thus, we believe that other theories of the underlying cause should be considered and evaluated to gain knowledge about the principles of CAP-induced cancer cell death.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000584186700001 Publication Date 2020-10-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2073-4409 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 2 Open Access  
  Notes ; ; Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:173632 Serial 6429  
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Author van ‘t Veer, K.; Engelmann, Y.; Reniers, F.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 42 Pages 22871-22883  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)  
  Abstract Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the filamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of filamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identified as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000585970300002 Publication Date 2020-10-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182-SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Järi Van den Hoek and Dr. Yury Gorbanev for providing the experimentally measured electrical characteristics and Dr. Fatme Jardali for creating the TOC graphics. Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:173587 Serial 6428  
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Author Lefrancois, P.; Girard-Sahun, F.; Badets, V.; Clement, F.; Arbault, S. pdf  url
doi  openurl
  Title Electroactivity of superoxide anion in aqueous phosphate buffers analyzed with platinized microelectrodes Type A1 Journal article
  Year 2020 Publication Electroanalysis Abbreviated Journal Electroanal  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The reactivity of platinized ultramicroelectrodes (Pt-black UMEs) towards superoxide anion O-2(.-), an unstable Reactive Oxygen Species (ROS), and its relatives, H2O2 and O-2, was studied. Voltammetric studies in PBS demonstrate that Pt-black UMEs provide: i) a well-resolved reversible redox signature for O-2(.-) detected in both alkaline and physiological buffers (pH 12 and 7.4); ii) irreversible oxidation and reduction waves for H2O2 at pH 7.4. The oxygen reduction reaction (ORR) at Pt-black surfaces solely yields H2O2 (2 electrons/2 H+) at physiological pH. Consequently, Pt-black UMEs allow to sense different ROS including superoxide anion for future biomedical or physico-chemical investigations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000590291800001 Publication Date 2020-11-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1040-0397 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3 Times cited Open Access  
  Notes Approved Most recent IF: 3; 2020 IF: 2.851  
  Call Number UA @ admin @ c:irua:174264 Serial 6764  
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Author Lin, A.; Stapelmann, K.; Bogaerts, A. pdf  url
doi  openurl
  Title Advances in Plasma Oncology toward Clinical Translation Type Editorial
  Year 2020 Publication Cancers Abbreviated Journal Cancers  
  Volume 12 Issue 11 Pages 3283  
  Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This Special Issue on “Advances in Plasma Oncology Toward Clinical Translation” aims to bring together cutting-edge research papers within the field in the context of clinical translation and application [...]  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000592876800001 Publication Date 2020-11-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:173858 Serial 6434  
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Author Kolev, S.; Paunska, T.; Trenchev, G.; Bogaerts, A. url  doi
openurl 
  Title Modeling the CO2 dissociation in pulsed atmospheric-pressure discharge Type P1 Proceeding
  Year 2020 Publication Technologies Abbreviated Journal  
  Volume Issue Pages 012007  
  Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract CO2 dissociation and its subsequent conversion into added-value chemicals is a promising strategy for recycling CO2 gas into reusable products. One of the possible methods is direct plasma-induced dissociation. In this work we study the efficiency of CO2 dissociation in pulsed atmospheric-pressure gas discharge between two conducting electrodes by a 0-D numerical plasma model. The purpose of the study is to provide results on the optimal conditions of CO2 conversion with respect to the energy efficiency and dissociation by varying the maximum power density value and the pulse length. The power density is directly related to the discharge current and the reduced electric field in the discharge. We consider pulse lengths in the range from hundreds of nanosecond up to milliseconds. The results obtained show that the dissociation degree and energy efficiency are sensitive to the pulse length (duration) and the power density, so that a considerable improvement of the discharge performance can be achieved by fine-tuning these parameters. The study is intended to provide guidance in designing an experimental set-up and a power supply with the characteristics necessary to achieve optimal conversion.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000593712900007 Publication Date 2020-06-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 1492 Series Issue Edition  
  ISSN 1742-6588; 1742-6596 ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:174447 Serial 6769  
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Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. pdf  url
doi  openurl
  Title How do nitrated lipids affect the properties of phospholipid membranes? Type A1 Journal article
  Year 2020 Publication Archives Of Biochemistry And Biophysics Abbreviated Journal Arch Biochem Biophys  
  Volume 695 Issue Pages 108548  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Biological membranes are under constant attack of free radicals, which may lead to lipid nitro-oxidation, pro­ ducing a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Despite the latter, nitro-oxidized lipids are also associated with several inflammatory and neuro­ degenerative diseases, the underlying mechanisms of which remain elusive. We perform atomistic molecular dynamics simulations using several isomers of nitro-oxidized lipids to study their effect on the structure and permeability of the membrane, as well as the interaction between the mixture of these products in the phos­pholipid membrane environment. Our results show that the stereo- and positional isomers have a stronger effect on the properties of the membrane composed of oxidized lipids compared to that containing nitrated lipids. Nevertheless, nitrated lipids lead to three-fold increase in water permeability compared to oxidized lipids. In addition, we show that in a membrane consisting of combined nitro-oxidized lipid products, the presence of oxidized lipids protects the membrane from transient pores. Is well stablished that plasma application and photodynamic therapy produces a number of oxidative species used to kill cancer cells, through membrane damage induced by nitro-oxidative stress. This study is important to elucidate the mechanisms and the molecular level properties involving the reactive species produced during that cancer therapies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000594173400010 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-9861 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.9 Times cited Open Access  
  Notes CAPES; Flanders Research Foundation, 1200219N ; We thank Universidade Federal do ABC for providing the computa­tional resources needed for completion of this work and CAPES for scholarship granted. M.Y. acknowledges the Flanders Research Foun­dation (grant 1200219N) for financial support. Approved Most recent IF: 3.9; 2020 IF: 3.165  
  Call Number PLASMANT @ plasmant @c:irua:173861 Serial 6440  
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Author Michiels, R.; Engelmann, Y.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH Type A1 Journal article
  Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 47 Pages 25859-25872  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)  
  Abstract We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000595545800023 Publication Date 2020-11-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access Not_Open_Access: Available from 15.07.2021  
  Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:173864 Serial 6443  
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Author Khalilov, U.; Neyts, E.C. pdf  url
doi  openurl
  Title Mechanisms of selective nanocarbon synthesis inside carbon nanotubes Type A1 Journal article
  Year 2021 Publication Carbon Abbreviated Journal Carbon  
  Volume 171 Issue Pages 72-78  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000598371500009 Publication Date 2020-09-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 6.337 Times cited Open Access OpenAccess  
  Notes Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. Approved Most recent IF: 6.337  
  Call Number PLASMANT @ plasmant @c:irua:172459 Serial 6414  
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Author Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. pdf  url
doi  openurl
  Title Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles Type A1 Journal article
  Year 2021 Publication Carbon Abbreviated Journal Carbon  
  Volume 171 Issue Pages 806-813  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000598371500084 Publication Date 2020-09-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.337 Times cited Open Access OpenAccess  
  Notes Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 Approved Most recent IF: 6.337  
  Call Number PLASMANT @ plasmant @c:irua:172452 Serial 6421  
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Author Dinh, D.K.; Trenchev, G.; Lee, D.H.; Bogaerts, A. pdf  url
doi  openurl
  Title Arc plasma reactor modification for enhancing performance of dry reforming of methane Type A1 Journal article
  Year 2020 Publication Journal Of Co2 Utilization Abbreviated Journal J Co2 Util  
  Volume 42 Issue Pages 101352  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Arc plasma technology is gaining increasing interest for a variety of chemical reaction applications. In this study, we demonstrate how modifying the reactor geometry can significantly enhance the chemical reaction perfor­mance. Using dry reforming of methane as a model reaction, we studied different rotating arc reactors (con­ventional rotating arc reactor and nozzle-type rotating arc reactor) to evaluate the effect of attaching a downstream nozzle. The nozzle structure focuses the heat to a confined reaction volume, resulting in enhanced heat transfer from the arc into gas activation and reduced heat losses to the reactor walls. Compared to the conventional rotating arc reactor, this yields much higher CH4 and CO2 conversion (i.e., 74% and 49%, respectively, versus 40% and 28% in the conventional reactor, at 5 kJ/L) as well as energy efficiency (i.e., 53% versus 36%). The different performance in both reactors was explained by both experiments (measurements of temperature and oscillogram of current and voltage) and numerical modelling of the gas flow dynamics, heat transfer and fluid plasma of the reactor chambers. The results provide important insights for design optimization of arc plasma reactors for various chemical reactions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000599717000009 Publication Date 2020-11-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.7 Times cited Open Access  
  Notes Korea Institute of Machinery and Materials, NK225F and NG0340) ; This work is supported by the Institutional research program (NK225F and NG0340) of the Korea Institute of Machinery and Materials. Approved Most recent IF: 7.7; 2020 IF: 4.292  
  Call Number PLASMANT @ plasmant @c:irua:173859 Serial 6431  
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Author Lin, A.; Biscop, E.; Breen, C.; Butler, S.J.; Smits, E.; Bogaerts, A.; Jakovljevic, V. pdf  url
doi  openurl
  Title Critical Evaluation of the Interaction of Reactive Oxygen and Nitrogen Species with Blood to Inform the Clinical Translation of Nonthermal Plasma Therapy Type A1 Journal article
  Year 2020 Publication Oxidative Medicine And Cellular Longevity Abbreviated Journal Oxid Med Cell Longev  
  Volume 2020 Issue Pages 1-10  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)  
  Abstract Non-thermal plasma (NTP), an ionized gas generated at ambient pressure and temperature, has been an emerging technology for medical applications. Through controlled delivery of reactive oxygen and nitrogen species (ROS/RNS), NTP can elicit hormetic cellular responses, thus stimulating broad therapeutic effects. To enable clinical translation of the promising preclinical research into NTP therapy, a deeper understanding of NTP interactions with clinical substrates is profoundly needed. Since NTP-generated ROS/RNS will inevitably interact with blood in several clinical contexts, understanding their stability in this system is crucial. In this study, two medically relevant NTP delivery modalities were used to assess the stability of NTP-generated ROS/RNS in three aqueous solutions with increasing organic complexities: phosphate-buffered saline (PBS), blood plasma (BP), and processed whole blood. NTP-generated RNS collectively (NO2−, ONOO−), H2O2, and ONOO− exclusively were analyzed over time. We demonstrated that NTP-generated RNS and H2O2 were stable in PBS but scavenged by different components of the blood. While RNS remained stable in BP after initial scavenging effects, it was completely reduced in processed whole blood. On the other hand, H2O2 was completely scavenged in both liquids over time. Our previously developed luminescent probe europium(III) was used for precision measurement of ONOO− concentration. NTP-generated ONOO− was detected in all three liquids for up to at least 30 seconds, thus highlighting its therapeutic potential. Based on our results, we discussed the necessary considerations to choose the most optimal NTP modality for delivery of ROS/RNS to and via blood in the clinical context.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (up) 000600343500001 Publication Date 2020-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1942-0900 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.593 Times cited Open Access  
  Notes This work was supported in part by the Research Foundation Flanders grant 12S9218N (A.L.) ,12S9221N (A.L) and G044420N (A.B. and A.L). This work was also supported by the Methusalem grant (A.B.). Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:174000 Serial 6658  
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