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| Author | Jardali, F.; Van Alphen, S.; Creel, J.; Ahmadi Eshtehardi, H.; Axelsson, M.; Ingels, R.; Snyders, R.; Bogaerts, A. | ||||
| Title | NOxproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation | Type | A1 Journal article | ||
| Year | 2021 | Publication | Green Chemistry | Abbreviated Journal  |
Green Chem |
| Volume | 23 | Issue | 4 | Pages | 1748-1757 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The fast growing world population demands food to survive, and nitrogen-based fertilizers are essential to ensure sufficient food production. Today, fertilizers are mainly produced from non-sustainable fossil fuels<italic>via</italic>the Haber–Bosch process, leading to serious environmental problems. We propose here a novel rotating gliding arc plasma, operating in air, for direct NO<sub>x</sub>production, which can yield high nitrogen content organic fertilizers without pollution associated with ammonia emission. We explored the efficiency of NO<sub>x</sub>production in a wide range of feed gas ratios, and for two arc modes: rotating and steady. When the arc is in steady mode, record-value NO<sub>x</sub>concentrations up to 5.5% are achieved which are 1.7 times higher than the maximum concentration obtained by the rotating arc mode, and with an energy consumption of 2.5 MJ mol<sup>−1</sup>(or<italic>ca.</italic>50 kW h kN<sup>−1</sup>);<italic>i.e.</italic>the lowest value so far achieved by atmospheric pressure plasma reactors. Computer modelling, using a combination of five different complementary approaches, provides a comprehensive picture of NO<sub>x</sub>formation in both arc modes; in particular, the higher NO<sub>x</sub>production in the steady arc mode is due to the combined thermal and vibrationally-promoted Zeldovich mechanisms. | ||||
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| Language | Wos | 000629630600021 | Publication Date | 2021-01-28 | |
| 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 | 9.125 | Times cited | Open Access | OpenAccess | |
| Notes | Fonds Wetenschappelijk Onderzoek, GoF9618n 30505023 ; H2020 European Research Council, 810182 ; This research was supported by a Bilateral Project with N2 Applied, the Excellence of Science FWO-FNRS 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. We also thank J.-L. Liu for the RGA design, L. Van ‘t dack and K. Leyssens for MS calibration and practical support, and K. Van ‘t Veer for the fruitful discussions on plasma kinetic modelling and for calculating the electron energy losses. | Approved | Most recent IF: 9.125 | ||
| Call Number | PLASMANT @ plasmant @c:irua:176022 | Serial | 6678 | ||
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| Author | Van Schoubroeck, S.; Thomassen, G.; Van Passel, S.; Malina, R.; Springael, J.; Lizin, S.; Venditti, R.A.; Yao, Y.; Van Dael, M. | ||||
| Title | An integrated techno-sustainability assessment (TSA) framework for emerging technologies | Type | A1 Journal article | ||
| Year | 2021 | Publication | Green Chemistry | Abbreviated Journal |
Green Chem |
| Volume | 23 | Issue | 4 | Pages | 1700-1715 |
| Keywords | A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) | ||||
| Abstract | A better understanding of the drivers of the economic, environmental, and social sustainability of emerging (biobased) technologies and products in early development phases can help decision-makers to identify sustainability hurdles and opportunities. Furthermore, it guides additional research and development efforts and investment decisions, that will, ultimately, lead to more sustainable products and technologies entering a market. To this end, this study developed a novel techno-sustainability assessment (TSA) framework with a demonstration on a biobased chemical application. The integrated TSA compares the potential sustainability performance of different (technology) scenarios and helps to make better-informed decisions by evaluating and trading-off sustainability impacts in one holistic framework. The TSA combines methods for comprehensive indicator selection and integration of technological and country-specific data with environmental, economic, and social data. Multi-criteria decision analysis (MCDA) is used to address data uncertainty and to enable scenario comparison if indicators are expressed in different units. A hierarchical, stochastic outranking approach is followed that compares different weighting schemes and preference structures to check for the robustness of the results. The integrated TSA framework is demonstrated on an application for which the sustainability of a production and harvesting plant of microalgae-based food colorants is assessed. For a set of scenarios that vary with regard to the algae feedstock, production technology, and location, the sustainability performance is quantified and compared, and the underlying reasons for this performance are explored. | ||||
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| Language | Wos | 000629630600018 | Publication Date | 2021-02-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262; 1463-9270 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.125 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.125 | |||
| Call Number | UA @ admin @ c:irua:175716 | Serial | 6931 | ||
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| Author | Weiβ, R.; Gritsch, S.; Brader, G.; Nikolic, B.; Spiller, M.; Santolin, J.; Weber, H.K.; Schwaiger, N.; Pluchon, S.; Dietel, K.; Guebitz, G.; Nyanhongo, G. | ||||
| Title | A biobased, bioactive, low CO₂ impact coating for soil improvers | Type | A1 Journal article | ||
| Year | 2021 | Publication | Green Chemistry | Abbreviated Journal |
Green Chem |
| Volume | 23 | Issue | 17 | Pages | 6501-6514 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Lignosulfonate-based bioactive coatings as soil improvers for lawns were developed using laccase as a biocatalyst. Incorporation of glycerol, xylitol and sorbitol as plasticizers considerably reduced the brittleness of the synthesized coatings of marine carbonate granules while thermal enzyme inactivation at 100 degrees C enabled the production of stable coatings. Heat inactivation produced stable coatings with a molecular weight of 2000 kDa and a viscosity of 4.5 x 10(-3) Pas. The desired plasticity for the spray coating of soil improver granules was achieved by the addition of 2.7% of xylitol. Agriculture beneficial microorganisms (four different Bacillus species) were integrated into the coatings. The stable coatings protected the marine calcium carbonate granules, maintained the viability of the microorganisms and showed no toxic effects on the germination and growth of model plants including corn, wheat, salad, and tomato despite a slight delay in germination. Moreover, the coatings reduced the dust formation of soil improvers by 70%. CO2 emission analysis showed potential for the reduction of up to 3.4 kg CO2-eq. kg(-1) product, making it a viable alternative to fossil-based coatings. | ||||
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| Language | Wos | 000683056500001 | Publication Date | 2021-08-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262; 1463-9270 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.125 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.125 | |||
| Call Number | UA @ admin @ c:irua:180511 | Serial | 7558 | ||
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| Author | Kummamuru, N.B.; Perreault, P.; Lenaerts, S. | ||||
| Title | A new generalized empirical correlation for predicting methane hydrate equilibrium conditions in pure water | Type | A1 Journal article | ||
| Year | 2021 | Publication | Industrial & Engineering Chemistry Research | Abbreviated Journal |
Ind Eng Chem Res |
| Volume | 60 | Issue | 8 | Pages | 3474-3483 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | This work contributes to a new generalized empirical correlation for predicting methane (CH4) hydrate equilibrium conditions in pure water. Unlike the conventional thermodynamic approach that involves complex reckoning, the proposed empirical equation is developed by regressing 215 experimental data points from the literature and validating with 45 data points for predicting methane hydrate equilibrium conditions in pure water. The new correlation is proposed for a temperature and pressure range of 273.2–303.48 K and 2.63–72.26 MPa, respectively. The accuracy and performance of the proposed correlation is quantitatively evaluated using statistical error analysis. The proposed correlation was able to estimate CH4 hydrate equilibrium conditions satisfactorily with an R2 of 0.99987. The overall error analysis for the proposed correlation shows fair agreement with the experimental data reported within the literature. Concurrently, the new correlation showed better performance in predicting equilibrium conditions compared to those calculated by other empirical correlations available in the literature within the investigated range. In addition, the proposed empirical equation is also checked to evaluate its efficacy in fitting each set of experimental binary/ternary methane hydrates (BTMH) and binary hydrogen hydrates (BHH) for an accurate representation of equilibrium data over a wide range of composition, pressure, and temperature conditions. A maximum percentage deviation of 0.58% and 0.24% was observed between experimental and calculated equilibrium conditions for BTMH and BHH, respectively. | ||||
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| Language | Wos | 000626326200017 | Publication Date | 2021-02-19 | |
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| ISSN | 0888-5885; 1520-5045 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.843 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.843 | |||
| Call Number | UA @ admin @ c:irua:175862 | Serial | 7394 | ||
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| Author | Leinders, G.; Baldinozzi, G.; Ritter, C.; Saniz, R.; Arts, I.; Lamoen, D.; Verwerft, M. | ||||
| Title | Charge Localization and Magnetic Correlations in the Refined Structure of U3O7 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Inorganic Chemistry | Abbreviated Journal |
Inorg Chem |
| Volume | 60 | Issue | 14 | Pages | 10550-10564 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Atomic arrangements in the mixed-valence oxide U3O7 are refined from high-resolution neutron scattering data. The crystallographic model describes a long-range structural order in a U60O140 primitive cell (space group P42/n) containing distorted cuboctahedral oxygen clusters. By combining experimental data and electronic structure calculations accounting for spin–orbit interactions, we provide robust evidence of an interplay between charge localization and the magnetic moments carried by the uranium atoms. The calculations predict U3O7 to be a semiconducting solid with a band gap of close to 0.32 eV, and a more pronounced charge-transfer insulator behavior as compared to the well-known Mott insulator UO2. Most uranium ions (56 out of 60) occur in 9-fold and 10-fold coordinated environments, surrounding the oxygen clusters, and have a tetravalent (24 out of 60) or pentavalent (32 out of 60) state. The remaining uranium ions (4 out of 60) are not contiguous to the oxygen cuboctahedra and have a very compact, 8-fold coordinated environment with two short (2 × 1.93(3) Å) “oxo-type” bonds. The higher Hirshfeld charge and the diamagnetic character point to a hexavalent state for these four uranium ions. Hence, the valence state distribution corresponds to 24/60 × U(IV) + 32/60 U(V) + 4/60 U(VI). The tetravalent and pentavalent uranium ions are predicted to carry noncollinear magnetic moments (with amplitudes of 1.6 and 0.8 μB, respectively), resulting in canted ferromagnetic order in characteristic layers within the overall fluorite-related structure. | ||||
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| Language | Wos | 000675430900049 | Publication Date | 2021-07-19 | |
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| ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.857 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD – Spent Fuel CORrosion MODeling). This work was performed in part using HPC resources from GENCI-IDRIS (Grants 2020-101450 and 2020-101601), and in part by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. GL thanks E. Suard and C. Schreinemachers for assistance during the neutron scattering experiments at the ILL. GB acknowledges V. Petříček for suggestions on using JANA2006. | Approved | Most recent IF: 4.857 | ||
| Call Number | EMAT @ emat @c:irua:179907 | Serial | 6801 | ||
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| Author | Attri, P.; Kaushik, N.K.; Kaushik, N.; Hammerschmid, D.; Privat-Maldonado, A.; De Backer, J.; Shiratani, M.; Choi, E.H.; Bogaerts, A. | ||||
| Title | Plasma treatment causes structural modifications in lysozyme, and increases cytotoxicity towards cancer cells | Type | A1 Journal Article | ||
| Year | 2021 | Publication | International Journal Of Biological Macromolecules | Abbreviated Journal |
Int J Biol Macromol |
| Volume | 182 | Issue | Pages | 1724-1736 | |
| Keywords | A1 Journal Article; Lysozyme; Cold atmospheric plasma; Cancer cell death; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Bacterial and mammalian proteins, such as lysozyme, are gaining increasing interest as anticancer drugs. This study aims to modify the lysozyme structure using cold atmospheric plasma to boost its cancer cell killing effect. We investigated the structure at acidic and neutral pH using various experimental techniques (circular dichroism, fluorescence, and mass spectrometry) and molecular dynamics simulations. The controlled structural modification of lysozyme at neutral pH enhances its activity, while the activity was lost at acidic pH at the same treatment conditions. Indeed, a larger number of amino acids were oxidized at acidic pH after plasma treatment, which results in a greater distortion of the lysozyme structure, whereas only limited structural changes were observed in lysozyme after plasma treatment at neutral pH. We found that the plasma-treated lysozyme significantly induced apoptosis to the cancer cells. Our results reveal that plasma-treated lysozyme could have potential as a new cancer cell killing drug. | ||||
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| Language | Wos | 000675794700005 | Publication Date | 2021-05-27 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0141-8130 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.671 | Times cited | Open Access | OpenAccess | |
| Notes | Japan Society for the Promotion of Science; We gratefully acknowledge the European H2020 Marie SkłodowskaCurie Actions Individual Fellowship “Anticancer-PAM” within Horizon2020 (grant number 743546). This work was also supported by JSPS-KAKENHI grant number 20K14454. NK thanks to National Research Foundation of Korea under Ministry of Science and ICT (NRF2021R1C1C1013875) of Korean Government. 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: 3.671 | ||
| Call Number | PLASMANT @ plasmant @c:irua:178813 | Serial | 6792 | ||
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| Author | Bengtson, C.; Bogaerts, A. | ||||
| Title | The Quest to Quantify Selective and Synergistic Effects of Plasma for Cancer Treatment: Insights from Mathematical Modeling | Type | A1 Journal article | ||
| Year | 2021 | Publication | International Journal Of Molecular Sciences | Abbreviated Journal |
Int J Mol Sci |
| Volume | 22 | Issue | 9 | Pages | 5033 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cold atmospheric plasma (CAP) and plasma-treated liquids (PTLs) have recently become a promising option for cancer treatment, but the underlying mechanisms of the anti-cancer effect are still to a large extent unknown. Although hydrogen peroxide () has been recognized as the major anti-cancer agent of PTL and may enable selectivity in a certain concentration regime, the co-existence of nitrite can create a synergistic effect. We develop a mathematical model to describe the key species and features of the cellular response toward PTL. From the numerical solutions, we define a number of dependent variables, which represent feasible measures to quantify cell susceptibility in terms of the membrane diffusion rate constant and the intracellular catalase concentration. For each of these dependent variables, we investigate the regimes of selective versus non-selective, and of synergistic versus non-synergistic effect to evaluate their potential role as a measure of cell susceptibility. Our results suggest that the maximal intracellular concentration, which in the selective regime is almost four times greater for the most susceptible cells compared to the most resistant cells, could be used to quantify the cell susceptibility toward exogenous . We believe our theoretical approach brings novelty to the field of plasma oncology, and more broadly, to the field of redox biology, by proposing new ways to quantify the selective and synergistic anti-cancer effect of PTL in terms of inherent cell features. | ||||
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| Language | Wos | 000650366900001 | Publication Date | 2021-05-10 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1422-0067 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.226 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.226 | |||
| Call Number | PLASMANT @ plasmant @c:irua:178123 | Serial | 6757 | ||
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| Author | Bahrami, F.; Hammad, M.; Fivel, M.; Huet, B.; D'Haese, C.; Ding, L.; Nysten, B.; Idrissi, H.; Raskin, J.P.; Pardoen, T. | ||||
| Title | Single layer graphene controlled surface and bulk indentation plasticity in copper | Type | A1 Journal article | ||
| Year | 2021 | Publication | International Journal Of Plasticity | Abbreviated Journal |
Int J Plasticity |
| Volume | 138 | Issue | Pages | 102936 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The impact of graphene reinforcement on the mechanical properties of metals has been a subject of intense investigation over the last decade in surface applications to mitigate the impact of tribological loadings or for strengthening purposes when dispersed into a bulk material. Here, the effect on the plastic indentation response of a single graphene layer grown on copper is analyzed for two configurations: one with graphene at the surface, the other with graphene sandwiched under a 100 nm thick copper cap layer. Nanoindentation under both displacement and load control conditions show both earlier and shorter pop-in excursions compared to systems without graphene. Atomic force microscopy reveals much smoother pile-ups with no slip traces in the presence of a surface graphene layer. The configuration with the intercalated graphene layer appears as an ideal elementary system to address bulk hardening mechanisms by indentation testing. Transmission electron microscopy (TEM) cross-sections below indents show more diffuse and homogeneous dislocation activity in the presence of graphene. 3D dislocation dynamics simulations allow unraveling of the origin of these 3D complex phenomena and prove that the collective dislocation mechanisms are dominantly controlled by the strong back stress caused by the graphene barrier. These results provide a quantitative understanding of the impact of graphene on dislocation mechanisms for both surface and bulk applications, but with an impact that is not as large as anticipated from other studies or general literature claims. | ||||
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| Language | Wos | 000623869800001 | Publication Date | 2021-01-18 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0749-6419 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.702 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 5.702 | |||
| Call Number | UA @ admin @ c:irua:176729 | Serial | 6735 | ||
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| Author | Kadu, A.; van Leeuwen, T.; Batenburg, K.J. | ||||
| Title | CoShaRP : a convex program for single-shot tomographic shape sensing | Type | A1 Journal article | ||
| Year | 2021 | Publication | Inverse Problems | Abbreviated Journal |
Inverse Probl |
| Volume | 37 | Issue | 10 | Pages | 105005 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We introduce single-shot x-ray tomography that aims to estimate the target image from a single cone-beam projection measurement. This linear inverse problem is extremely under-determined since the measurements are far fewer than the number of unknowns. Moreover, it is more challenging than conventional tomography, where a sufficiently large number of projection angles forms the measurements, allowing for a simple inversion process. However, single-shot tomography becomes less severe if the target image is only composed of known shapes. This paper restricts analysis to target image function that can be decomposed into known compactly supported non-negative-valued functions termed shapes. Hence, the shape prior transforms a linear ill-posed image estimation problem to a non-linear problem of estimating the roto-translations of the shapes. We circumvent the non-linearity by using a dictionary of possible roto-translations of the shapes. We propose a convex program CoShaRP, to recover the dictionary coefficients successfully. CoShaRP relies on simplex-type constraints and can be solved quickly using a primal-dual algorithm. The numerical experiments show that CoShaRP recovers shape stably from moderately noisy measurements. | ||||
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| Language | Wos | 000691743700001 | Publication Date | 2021-07-23 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0266-5611 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.62 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 1.62 | |||
| Call Number | UA @ admin @ c:irua:181617 | Serial | 6859 | ||
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| Author | Gezahegn, T.W.; Van Passel, S.; Berhanu, T.; D'Haese, M.; Maertens, M. | ||||
| Title | Structural and institutional heterogeneity among agricultural cooperatives in Ethiopia : does it matter for farmers' welfare? | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Agricultural And Resource Economics | Abbreviated Journal |
J Agr Resour Econ |
| Volume | 46 | Issue | 2 | Pages | 325-342 |
| Keywords | A1 Journal article; Economics; Engineering Management (ENM) | ||||
| Abstract | This paper analyzes how structural and institutional heterogeneity among irrigation cooperatives shapes the impact of membership on farmers' welfare in northern Ethiopia, using a novel heteroskedasticity-based identification strategy. More specifically, we estimate how cooperative characteristics influence members' income and poverty level. We find that stricter water use regulations have income-enhancing and poverty-reducing effects for farmers. We also find that farmers benefit more from membership in larger, younger, and bottom-up cooperatives initiated through grassroots collective action. Our findings have implications for irrigation development in Ethiopia and call for a better deliberation of organizational heterogeneity in cooperative impact studies | ||||
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| Language | Wos | 000656121100010 | Publication Date | ||
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1068-5502; 2327-8285 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 1 | |||
| Call Number | UA @ admin @ c:irua:179190 | Serial | 6945 | ||
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| Author | Ding, L.; Zhao, L.; Weng, Y.; Schryvers, D.; Liu, Q.; Idrissi, H. | ||||
| Title | Atomic-scale investigation of the heterogeneous precipitation in the E (Al₁₈Mg₃Cr₂) dispersoid of 7075 aluminum alloy | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Alloys And Compounds | Abbreviated Journal |
J Alloy Compd |
| Volume | 851 | Issue | Pages | 156890 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The heterogeneous precipitation of the eta (MgZn2) phase on the E (Al18Mg3Cr2) dispersoids of the 7075 aluminum alloy was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy dispersive X-ray spectrometry (EDX). It is found that coarse B particles are heterogeneously precipitated at the E particle interface after water quenching and isothermal aging at 120 degrees C. The incoherent E/Al interface is responsible for the high tendency of heterogeneous precipitation of the B phase. Two different orientation relationships (ORs) between the eta, E and Al matrix are identified: OR1 [2 (11) over bar0](eta)[011](E)//[(1) over bar 12](Al), (01 (1) over bar0)(eta)//(13 (3) over bar)(E)//(201)(Al), OR2 [(1) over bar 12](E)//[0001](eta)//[011](Al), (01 (1) over bar0 )(eta)//(220)(E)//(34 (4) over bar)(Al). The eta phase is preferential to nucleate along the {111}(E) or the {220}(E) planes, depending on its OR. The heterogeneous nucleation of B phase on the E particle could stabilize the E/Al interface by introducing a coherent E/eta interface, which increases the drive force of heterogeneous precipitation. The reorientation of eta phase and mutual diffusion of solute atoms could assist the coherency of the E/eta interface. The present results suggest that increasing the coherency of the E/Al interface is a promising method to suppress the heterogeneous precipitation of the eta phase. (C) 2020 Elsevier B.V. All rights reserved. | ||||
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| Language | Wos | 000579868900103 | Publication Date | 2020-08-25 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-8388 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.133 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.133 | |||
| Call Number | UA @ admin @ c:irua:173503 | Serial | 6717 | ||
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| Author | Safdel, A.; Zarei-Hanzaki, A.; Abedi, H.R.; Pourbabak, S.; Schryvers, D.; Basu, R. | ||||
| Title | Asymmetrical superelastic behavior of thermomechanically processed semi-equiatomic NiTi alloy in tensile and compressive modes of deformation | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Alloys And Compounds | Abbreviated Journal |
J Alloy Compd |
| Volume | 878 | Issue | Pages | 160443 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In the present work two different cold working and annealing schemes were utilized, and the asymmetric superelastic response of thermomechanically processed materials were then assessed through cyclic tensile and compressive modes of deformation. The values of transformation stress, transformation strain, and pseudoelastic strain were measured for each treated and solutionized specimens and the asymmetric response was compared. In the solution annealed state, the difference of these parameters at different deformation modes was negligible due to the weak texture of the material, while for thermomechanically treated ones, development of specific deformation and recrystallization texture components was identified to be one of the underlying reasons of intensified asymmetry. The evolved substructure during the thermomechanical processing also played a substantial role in determining the asymmetric response. The presence of fine grains and dense dislocation substructure could hinder the movement of the transformation front, thus limiting the range of transformation. In tensile mode, the transformation stress was lower, but higher transformation strain was achieved, which was discussed relying on the slip activity in specified oriented grains. The lower transformation strain in compression mode led to lower pseudoelastic strain due to the narrow transformation range which finally degraded superelastic response of the material. (C) 2021 Elsevier B.V. All rights reserved. | ||||
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| Language | Wos | 000660477400005 | Publication Date | 2021-05-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-8388 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.133 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.133 | |||
| Call Number | UA @ admin @ c:irua:179564 | Serial | 6855 | ||
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| Author | Imran, M.; Peng, L.; Pianetti, A.; Pinchetti, V.; Ramade, J.; Zito, J.; Di Stasio, F.; Buha, J.; Toso, S.; Song, J.; Infante, I.; Bals, S.; Brovelli, S.; Manna, L. | ||||
| Title | Halide perovskite-lead chalcohalide nanocrystal heterostructures | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal |
J Am Chem Soc |
| Volume | 143 | Issue | 3 | Pages | 1435-1446 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We report the synthesis of colloidal CsPbX3-Pb4S3Br2 (X = Cl, Br, I) nanocrystal heterostructures, providing an example of a sharp and atomically resolved epitaxial interface between a metal halide perovskite and a non-perovskite lattice. The CsPbBr3-Pb4S3Br2 nanocrystals are prepared by a two-step direct synthesis using preformed subnanometer CsPbBr3 clusters. Density functional theory calculations indicate the creation of a quasi-type II alignment at the heterointerface as well as the formation of localized trap states, promoting ultrafast separation of photogenerated excitons and carrier trapping, as confirmed by spectroscopic experiments. Postsynthesis reaction with either Cl- or I- ions delivers the corresponding CsPbCI3-Pb4S3Br2 and CsPbI3-Pb4S3Br2 heterostructures, thus enabling anion exchange only in the perovskite domain. An increased structural rigidity is conferred to the perovskite lattice when it is interfaced with the chalcohalide lattice. This is attested by the improved stability of the metastable gamma phase (or “black” phase) of CsPbI3 in the CsPbI3-Pb4S3Br2 heterostructure. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000614064400024 | Publication Date | 2021-01-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | 54 | Open Access | OpenAccess |
| Notes | This work was performed on the Dutch national e-infrastructure with the support of SURF Cooperative. L.P. and J.S. are thankful for the support by the National Key R&D Program of China (2018YFC0910600) and the National Natural Science Foundation of China (61775145). F.D.S. and S.B. acknowledge support by the European Research Council via the ERC-StG “NANOLED” (851794) and the ERC-Cog “REALNANO” (815128). The authors acknowledge financial support from the European Commission under the Horizon 2020 Programme through Grant Agreement No. 731019 (EUSMI). S.B., A.P., and V.P. gratefully acknowledge the financial support from the Italian Ministry of University and Research (MIUR) through grant “Dipartimenti di Eccellenza2017 Materials For Energy”.; sygma | Approved | Most recent IF: 13.858 | ||
| Call Number | UA @ admin @ c:irua:176584 | Serial | 6726 | ||
| Permanent link to this record | |||||
| Author | Bhaskar, G.; Gvozdetskyi, V.; Batuk, M.; Wiaderek, K.M.; Sun, Y.; Wang, R.; Zhang, C.; Carnahan, S.L.; Wu, X.; Ribeiro, R.A.; Bud'ko, S.L.; Canfield, P.C.; Huang, W.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J., V | ||||
| Title | Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal |
J Am Chem Soc |
| Volume | 143 | Issue | 11 | Pages | 4213-4223 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB). | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000634761500021 | Publication Date | 2021-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 13.858 | |||
| Call Number | UA @ admin @ c:irua:177697 | Serial | 6790 | ||
| Permanent link to this record | |||||
| Author | Feng, X.; Jena, H.S.; Krishnaraj, C.; Arenas-Esteban, D.; Leus, K.; Wang, G.; Sun, J.; Rüscher, M.; Timoshenko, J.; Roldan Cuenya, B.; Bals, S.; Voort, P.V.D. | ||||
| Title | Creation of Exclusive Artificial Cluster Defects by Selective Metal Removal in the (Zn, Zr) Mixed-Metal UiO-66 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal |
J Am Chem Soc |
| Volume | Issue | Pages | jacs.1c05357 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The differentiation between missing linker defects and missing cluster defects in MOFs is difficult, thereby limiting the ability to correlate materials properties to a specific type of defects. Herein, we present a novel and easy synthesis strategy for the creation of solely “missing cluster defects” by preparing mixed-metal (Zn, Zr)-UiO-66 followed by a gentle acid wash to remove the Zn nodes. The resulting material has the reo UiO-66 structure, typical for well-defined missing cluster defects. The missing clusters are thoroughly characterized, including low-pressure Ar-sorption, iDPCSTEM at a low dose (1.5 pA), and XANES/EXAFS analysis. We show that the missing cluster UiO-66 has a negligible number of missing linkers. We show the performance of the missing cluster UiO-66 in CO2 sorption and heterogeneous catalysis. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000730569500001 | Publication Date | 2021-12-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | 29 | Open Access | OpenAccess |
| Notes | Agentschap Innoveren en Ondernemen, HBC.2019.0110 HBC.2021.0254 ; Universiteit Gent; Fonds Wetenschappelijk Onderzoek, 665501 ; Dalian University of Technology; China Scholarship Council, 201507565009 ; National Natural Science Foundation of China, 22101039 ; H2020 European Research Council, 815128 REALNANO ; sygmaSB | Approved | Most recent IF: 13.858 | ||
| Call Number | EMAT @ emat @c:irua:183951 | Serial | 6833 | ||
| Permanent link to this record | |||||
| Author | Gonzalez-Nelson, A.; Mula, S.; Simenas, M.; Balciunas, S.; Altenhof, A.R.; Vojvodin, C.S.; Canossa, S.; Banys, J.; Schurko, R.W.; Coudert, F.-X.; van der Veen, M.A. | ||||
| Title | Emergence of coupled rotor dynamics in metal-organic frameworks via tuned steric interactions | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of The American Chemical Society | Abbreviated Journal |
J Am Chem Soc |
| Volume | 143 | Issue | 31 | Pages | 12053-12062 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The organic components in metal-organic frameworks (MOFs) are unique: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. To fully exploit linker rotation, such as in the form of molecular machines, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows researchers to tune the rotors' steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of coupled rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gear-like cooperative motion in MOFs. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000684581100022 | Publication Date | 2021-07-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 13.858 | |||
| Call Number | UA @ admin @ c:irua:180504 | Serial | 6867 | ||
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| Author | Nunez Manzano, M.; Gonzalez Quiroga, A.; Perreault, P.; Madanikashani, S.; Vandewalle, L.A.; Marin, G.B.; Heynderickx, G.J.; Van Geem, K.M. | ||||
| Title | Biomass fast pyrolysis in an innovative gas-solid vortex reactor : experimental proof of concept | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Analytical And Applied Pyrolysis | Abbreviated Journal |
J Anal Appl Pyrol |
| Volume | 156 | Issue | Pages | 105165-12 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Biomass fast pyrolysis has been considered one of the best alternatives for the thermal conversion of biomass into bio-oil. This work introduces a new reactor technology for biomass fast pyrolysis, the Gas-Solid Vortex Reactor (GSVR), to obtain high bio-oil yields. The GSVR was designed to decrease the residence time of the pyrolysis vapors; thus, the secondary cracking reactions are reduced, to enhance the segregation of the char and the unreacted biomass and to improve the heat transfer rate. Biomass fast pyrolysis experiments have been carried out for the first time in a Gas-Solid Vortex Reactor (GSVR) at 773 K, using softwood (pine) and hardwood (poplar) as feedstock. Char yields as low as 10 wt. % in the GSVR were comparable to those reported for the same feedstocks processed in conventional fluidized bed reactors. The yields of non-condensable gases in the range of 15–17 wt. % were significantly lower than those reported for other commonly used biomass fast pyrolysis reactors. Two-dimensional gas chromatography (GC × GC) revealed noticeable differences at the molecular level between the bio-oils from the GSVR and bio-oils from other reactors. The aromatics in the pine bio-oil consist almost entirely (85 wt. %) of guaiacols. For poplar bio-oils no predominant group of aromatics was found, but phenolics, syringols, and catechols were the most pronounced. The experimental results highlight the advantages of the GSVR for biomass pyrolysis, reaching stable operation in around 60 s, removing the formed char selectively during operation, and enabling fast entrainment of pyrolysis vapors. Results indicate a great potential for increasing yield and selectivity towards guaiacols in softwood (e.g., pine) bio-oil. Likewise, decreasing pyrolysis temperature could increase the yield of guaiacols and syringols in hardwood (e.g., poplar) bio-oil. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000663091200002 | Publication Date | 2021-04-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0165-2370 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.471 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.471 | |||
| Call Number | UA @ admin @ c:irua:178743 | Serial | 7562 | ||
| Permanent link to this record | |||||
| Author | Verlinden, B.; Van Hoecke, K.; Aerts, A.; Daems, N.; Dobney, A.; Janssens, K.; Cardinaels, T. | ||||
| Title | Quantification of boron in cells for evaluation of drug agents used in boron neutron capture therapy | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Analytical Atomic Spectrometry | Abbreviated Journal |
J Anal Atom Spectrom |
| Volume | 36 | Issue | 3 | Pages | 598-606 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Boron neutron capture therapy (BNCT) is an extensively studied radiotherapeutic strategy for cancer treatment. BNCT is based on irradiation of malignant tumour cells with neutrons after uptake of a B-10 containing molecule. Alpha particles, locally produced by neutron irradiation kill the cancer cells. Important for ongoing research regarding cellular uptake and cytotoxicity of a large variety of B-10 containing molecules is the accurate determination of boron concentrations in cell cultures. In this work, the sample preparation for quantitative inductively coupled plasma mass spectrometry (ICP-MS) analysis on cell cultures was optimized. By making use of acid digestion combined with UV digestion, low detection limits (0.4 mu g L-1) and full recoveries of boron could be achieved while measurements were free of spectral and non-spectral interferences. Finally, cell-associated boron in the form of 4-borono-l-phenylalanine (l-BPA) in vascular endothelial cell cultures could be determined with ICP-MS as (1.26 +/- 0.10) x 10(9) boron atoms per cell. The developed method can prove its importance for further BNCT research and elemental analysis of cell cultures. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000629283400009 | Publication Date | 2021-01-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0267-9477 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.379 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.379 | |||
| Call Number | UA @ admin @ c:irua:177656 | Serial | 8435 | ||
| Permanent link to this record | |||||
| Author | Vanraes, P.; Bogaerts, A. | ||||
| Title | The essential role of the plasma sheath in plasma–liquid interaction and its applications—A perspective | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal |
J Appl Phys |
| Volume | 129 | Issue | 22 | Pages | 220901 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Based on the current knowledge, a plasma–liquid interface looks and behaves very differently from its counterpart at a solid surface. Local processes characteristic to most liquids include a stronger evaporation, surface deformations, droplet ejection, possibly distinct mechanisms behind secondary electron emission, the formation of an electric double layer, and an ion drift-mediated liquid resistivity. All of them can strongly influence the interfacial charge distribution. Accordingly, the plasma sheath at a liquid surface is most likely unique in its own way, both with respect to its structure and behavior. However, insights into these properties are still rather scarce or uncertain, and more studies are required to further disclose them. In this Perspective, we argue why more research on the plasma sheath is not only recommended but also crucial to an accurate understanding of the plasma–liquid interaction. First, we analyze how the sheath regulates various elementary processes at the plasma–liquid interface, in terms of the electrical coupling, the bidirectional mass transport, and the chemistry between plasma and liquid phase. Next, these three regulatory functions of the sheath are illustrated for concrete applications. Regarding the electrical coupling, a great deal of attention is paid to the penetration of fields into biological systems due to their relevance for plasma medicine, plasma agriculture, and food processing. Furthermore, we illuminate the role of the sheath in nuclear fusion, nanomaterial synthesis, and chemical applications. As such, we hope to motivate the plasma community for more fundamental research on plasma sheaths at liquid surfaces. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000681700000013 | Publication Date | 2021-06-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | P.V. thanks Dr. Angela Privat Maldonado (University of Antwerp) for the fruitful discussions on Sec. III and Professor Mark J. Kushner (University of Michigan) for the interesting discussion on Ref. 198. | Approved | Most recent IF: 2.068 | ||
| Call Number | PLASMANT @ plasmant @c:irua:178814 | Serial | 6794 | ||
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| Author | Bruggeman, P.J.; Bogaerts, A.; Pouvesle, J.M.; Robert, E.; Szili, E.J. | ||||
| Title | Plasma–liquid interactions | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal |
J Appl Phys |
| Volume | 130 | Issue | 20 | Pages | 200401 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2021-11-28 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | PLASMANT @ plasmant @c:irua:184245 | Serial | 6830 | ||
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| Author | Milošević, M.V.; Mandrus, D. | ||||
| Title | 2D quantum materials : magnetism and superconductivity | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal |
J Appl Phys |
| Volume | 130 | Issue | 18 | Pages | 180401 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000720289900004 | Publication Date | 2021-11-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:184090 | Serial | 6963 | ||
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| Author | Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. | ||||
| Title | Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal |
J Appl Phys |
| Volume | 129 | Issue | 15 | Pages | 155103 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000640620400003 | Publication Date | 2021-04-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:178233 | Serial | 6981 | ||
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| Author | Osca, J.; Sorée, B. | ||||
| Title | Torque field and skyrmion motion by spin transfer torque in a quasi-2D interface in presence of strong spin-orbit interaction | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal |
J Appl Phys |
| Volume | 130 | Issue | 13 | Pages | 133903 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the torque field and skyrmion motion at an interface between a ferromagnet hosting a skyrmion and a material with a strong spin-orbit interaction. We analyze both semiconductor materials and topological insulators using a Hamiltonian model that includes a linear term. The spin torque-inducing current is considered to flow in the single band limit; therefore, a quantum model of current is used. Skyrmion motion due to spin transfer torque proves to be more difficult in the presence of a spin-orbit interaction in the case where only interface in-plane currents are present. However, edge effects in narrow nanowires can be used to drive the skyrmion motion and to exert a limited control on its motion direction. We also show the differences and similarities between torque fields due to electric current in the many and single band limits. Published under an exclusive license by AIP Publishing. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000755090400003 | Publication Date | 2021-10-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:186452 | Serial | 7034 | ||
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| Author | Karaaslan, Y.; Haskins, J.B.; Yapicioglu, H.; Sevik, C. | ||||
| Title | Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal |
J Appl Phys |
| Volume | 129 | Issue | 22 | Pages | 224304 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Efficient thermal transport control is a fundamental issue for electronic device applications such as information, communication, and energy storage technologies in modern electronics in order to achieve desired thermal conditions. Structural defects in materials provide a mechanism to adjust the thermal transport properties of these materials on demand. In this context, the effect of structural defects on lattice thermal conductivities of two-dimensional hexagonal binary group-III nitride (XN, X = B, Al, and Ga) semiconductors is systematically investigated by means of classical molecular dynamics simulations performed with recently developed transferable inter-atomic potentials accurately describing defect energies. Here, two different Green-Kubo based approaches and another approach based on non-equilibrium molecular dynamics are compared in order to get an overall understanding. Our investigation clearly shows that defect concentrations of 3% decrease the thermal conductivity of systems containing these nitrites up to 95%. Results hint that structural defects can be used as effective adjustment parameters in controlling thermal transport properties in device applications associated with these materials. Published under an exclusive license by AIP Publishing. | ||||
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| Language | Wos | 000692024300001 | Publication Date | 2021-06-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:181618 | Serial | 8096 | ||
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| Author | Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. | ||||
| Title | Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal |
J Appl Phys |
| Volume | 129 | Issue | 15 | Pages | 155105 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations. | ||||
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| Language | Wos | 000641993600001 | Publication Date | 2021-04-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:178234 | Serial | 8112 | ||
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| Author | Sun, J.; Li, Y.; Karaaslan, Y.; Sevik, C.; Chen, Y. | ||||
| Title | Misfit dislocation structure and thermal boundary conductance of GaN/AlN interfaces | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal |
J Appl Phys |
| Volume | 130 | Issue | 3 | Pages | 035301 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The structure and thermal boundary conductance of the wurtzite GaN/AlN (0001) interface are investigated using molecular dynamics simulation. Simulation results with three different empirical interatomic potentials have produced similar misfit dislocation networks and dislocation core structures. Specifically, the misfit dislocation network at the GaN/AlN interface is found to consist of pure edge dislocations with a Burgers vector of 1/3(1 (2) over bar 10) and the misfit dislocation core has an eight-atom ring structure. Although different interatomic potentials lead to different dislocation properties and thermal conductance values, all have demonstrated a significant effect of misfit dislocations on the thermal boundary conductance of the GaN/AlN (0001) interface. Published under an exclusive license by AIP Publishing. | ||||
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| Language | Wos | 000694725800001 | Publication Date | 2021-07-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:181623 | Serial | 8254 | ||
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| Author | Xi, J.; Yang, S.; Silvioli, L.; Cao, S.; Liu, P.; Chen, Q.; Zhao, Y.; Sun, H.; Hansen, J.N.; Haraldsted, J.-P.B.; Kibsgaard, J.; Rossmeisl, J.; Bals, S.; Wang, S.; Chorkendorff, I. | ||||
| Title | Highly active, selective, and stable Pd single-atom catalyst anchored on N-doped hollow carbon sphere for electrochemical H₂O₂ synthesis under acidic conditions | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Catalysis | Abbreviated Journal |
J Catal |
| Volume | 393 | Issue | Pages | 313-323 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Single-atom catalysts (SACs) have recently attracted broad scientific interests due to their unique structural feature, the single-atom dispersion. Optimized electronic structure as well as high stability are required for single-atom catalysts to enable efficient electrochemical production of H2O2. Herein, we report a facile synthesis method that stabilizes atomic Pd species on the reduced graphene oxide/Ndoped carbon hollow carbon nanospheres (Pd1/N-C). Pd1/N-C exhibited remarkable electrochemical H2O2 production rate with high faradaic efficiency, reaching 80%. The single-atom structure and its high H2O2 production rate were maintained even after 10,000 cycle stability test. The existence of single-atom Pd as well as its coordination with N species is responsible for its high activity, selectivity, and stability. The N coordination number and substrate doping around Pd atoms are found to be critical for an optimized adsorption energy of intermediate *OOH, resulting in efficient electrochemical H2O2 production. (C) 2020 Elsevier Inc. All rights reserved. | ||||
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| Language | Wos | 000640923500003 | Publication Date | 2020-11-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9517 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.844 | Times cited | 40 | Open Access | Not_Open_Access |
| Notes | This research was financially supported by the National Natural Science Foundation of China (No. 51772110), Natural Science Foundation of Hubei Province (No. 2019CFB539), Danmarks Innovationsfond within the ProActivE project (5160-00003B), Villum Foundation V-SUSTAIN grant 9455 to the Villum Center for the Science of Sustainable Fuels and Chemicals, the Carlsberg Foundation grant CF18-0435, the Institutional Research Program (2E30220) of the Korea Institute of Science and Technology (KIST), Shenzhen Science and Technology Plan under Grant (JCYJ20170818160751460) and the Open Project of Key Laboratory of Green Chemical Engineering Process of Ministry of Education (No. GCP20200205). The authors would like to acknowledge the Analytical and Testing Center of Huazhong University of Science and Technology and the Wuhan National Laboratory for Optoelectronics for SEM, TEM, Raman and XPS measurements. | Approved | Most recent IF: 6.844 | ||
| Call Number | UA @ admin @ c:irua:178321 | Serial | 6796 | ||
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| Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
| Title | Lipid Oxidation: Role of Membrane Phase-Separated Domains | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Journal Of Chemical Information And Modeling | Abbreviated Journal |
J Chem Inf Model |
| Volume | 61 | Issue | 6 | Pages | 2857-2868 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Lipid oxidation is associated with several inflammatory and neurodegenerative diseases, but many questions to unravel its effects on biomembranes are still open due to the complexity of the topic. For instance, recent studies indicated that phase-separated domains can have a significant effect on membrane function. It is reported that domain interfaces are “hot spots” for pore formation, but the underlying mechanisms and the effect of oxidation-induced phase separation on membranes remain elusive. Thus, to evaluate the permeability of the membrane coexisting of liquid-ordered (Lo) and liquid-disordered (Ld) domains, we performed atomistic molecular dynamics simulations. Specifically, we studied the membrane permeability of nonoxidized or oxidized homogeneous membranes (single-phase) and at the Lo/Ld domain interfaces of heterogeneous membranes, where the Ld domain is composed of either oxidized or nonoxidized lipids. Our simulation results reveal that the addition of only 1.5% of lipid aldehyde molecules at the Lo/Ld domain interfaces of heterogeneous membranes increases the membrane permeability, whereas their addition at homogeneous membranes does not have any effect. This study is of interest for a better understanding of cancer treatment methods based on oxidative stress (causing among others lipid oxidation), such as plasma medicine and photodynamic therapy. | ||||
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| Language | Wos | 000669541400034 | Publication Date | 2021-06-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1549-9596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.76 | Times cited | Open Access | OpenAccess | |
| Notes | Fonds Wetenschappelijk Onderzoek, 1200219N ; Coordenação de Aperfeiçoamento de Pessoal de NÃvel Superior; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for the scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. | Approved | Most recent IF: 3.76 | ||
| Call Number | PLASMANT @ plasmant @c:irua:179766 | Serial | 6806 | ||
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| Author | Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. | ||||
| Title | Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Chemical Physics | Abbreviated Journal |
J Chem Phys |
| Volume | 154 | Issue | 4 | Pages | 044702 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Language | Wos | 000630495600001 | Publication Date | 2021-01-28 | |
| 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 | 2.965 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. | Approved | Most recent IF: 2.965 | ||
| Call Number | EMAT @ emat @c:irua:177566 | Serial | 6748 | ||
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| Author | Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. | ||||
| Title | Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Chemical Physics | Abbreviated Journal |
J Chem Phys |
| Volume | 154 | Issue | 11 | Pages | 114503 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. | ||||
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| Language | Wos | 000629831900001 | Publication Date | 2021-03-17 | |
| 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 | 2.965 | Times cited | 9 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 2.965 | |||
| Call Number | UA @ admin @ c:irua:177579 | Serial | 6967 | ||
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