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Author Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K.
Title Interface thermal conductivities induced by van der Waals interactions Type A1 Journal article
Year (down) 2024 Publication Physical chemistry, chemical physics Abbreviated Journal
Volume 26 Issue 5 Pages 4047-4051
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001142323400001 Publication Date 2024-01-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.3 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 3.3; 2024 IF: 4.123
Call Number UA @ admin @ c:irua:202795 Serial 9050
Permanent link to this record
 
 
Author Gogoi, A.; Neyts, E.C.; Peeters, F.M.
Title Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions Type A1 Journal article
Year (down) 2024 Publication Physical chemistry, chemical physics Abbreviated Journal
Volume 26 Issue 13 Pages 10265-10272
Keywords A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC)
Abstract Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001186465400001 Publication Date 2024-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.3 Times cited Open Access
Notes Approved Most recent IF: 3.3; 2024 IF: 4.123
Call Number UA @ admin @ c:irua:204792 Serial 9168
Permanent link to this record
 
 
Author Vermeulen, B.B.; Monteiro, M.G.; Giuliano, D.; Sorée, B.; Couet, S.; Temst, K.; Nguyen, V.D.
Title Magnetization-switching dynamics driven by chiral coupling Type A1 Journal article
Year (down) 2024 Publication Physical review applied Abbreviated Journal
Volume 21 Issue 2 Pages 024050-11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The Dzyaloshinskii-Moriya interaction (DMI) is known to play a central role in stabilizing chiral spin textures such as skyrmions and domain walls (DWs). Electrical manipulation of DW and skyrmion motion offers possibilities for next-generation, scalable and energy-efficient spintronic devices. However, achieving the full potential of these nanoscale devices requires overcoming several challenges, including reliable electrical write and read techniques for these magnetic objects, and addressing pinning and Joule-heating concerns. Here, through micromagnetic simulations and analytical modeling, we show that DMI can directly induce magnetization switching of a nanomagnet with perpendicular magnetic anisotropy (PMA). We find that the switching is driven by the interplay between the DMI-induced magnetic frustration and the PMA. By introducing magnetic tunnel junctions to electrically access and control the magnetization direction of the PMA nanomagnet, we first show the potential of this concept to enable high-density fieldfree spin-orbit torque magnetic random-access memory. Ultimately, we demonstrate that it offers a way of transferring and processing spin information for logic operation without relying on current-driven DW or skyrmion motion.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001187487900001 Publication Date 2024-02-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.6 Times cited Open Access
Notes Approved Most recent IF: 4.6; 2024 IF: 4.808
Call Number UA @ admin @ c:irua:205518 Serial 9157
Permanent link to this record
 
 
Author Wang, J.; Zhao, W.-S.; Hu, Y.; Filho, R.N.C.; Peeters, F.M.
Title Charged vacancy in graphene : interplay between Landau levels and atomic collapse resonances Type A1 Journal article
Year (down) 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 10 Pages 104103-104106
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The interplay between a magnetic field and the Coulomb potential from a charged vacancy on the electron states in graphene is investigated within the tight-binding model. The Coulomb potential removes locally Landau level degeneracy, while the vacancy introduces a satellite level next to the normal Landau level. These satellite levels are found throughout the positive-energy region, but in the negative-energy region, they turn into atomic collapse resonances. Crossings between Landau levels with different angular quantum number m are found. Unlike the point impurity system in which an anticrossing occurs between Landau levels of the same m, in this work anticrossing is found between the normal Landau level and the vacancy-induced level. The atomic collapse resonance hybridizes with the Landau levels. The charge at which the lowest Landau level m = -1, N = 1 crosses E = 0 increases with enhancing magnetic field. A Landau level scaling anomaly occurs when the charge is larger than the critical charge beta 0.6 and this critical charge is independent of the magnetic field.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199561900008 Publication Date 2024-03-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2024 IF: 3.836
Call Number UA @ admin @ c:irua:205508 Serial 9137
Permanent link to this record
 
 
Author Pascucci, F.; Conti, S.; Perali, A.; Tempère, J.; Neilson, D.
Title Effects of intralayer correlations on electron-hole double-layer superfluidity Type A1 Journal article
Year (down) 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 9 Pages 094512-94515
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract We investigate the intralayer correlations acting within the layers in a superfluid system of electron -hole spatially separated layers. In this system, superfluidity is predicted to be almost exclusively confined to the Bose-Einstein condensate (BEC) and crossover regimes where the electron -hole pairs are well localized. In this case, Hartree-Fock is an excellent approximation for the intralayer correlations. We find in the BEC regime that the effect of the intralayer correlations on superfluid properties is negligible but in the BCS-BEC crossover regime the superfluid gap is significantly weakened by the intralayer correlations. This is caused by the intralayer correlations boosting the number of low -energy particle -hole excitations that drive the screening. We further find that the intralayer correlations suppress the predicted phenomenon in which the average pair size passes through a minimum as the crossover regime is traversed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199662600001 Publication Date 2024-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2024 IF: 3.836
Call Number UA @ admin @ c:irua:205476 Serial 9145
Permanent link to this record
 
 
Author Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V.
Title McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides Type A1 Journal article
Year (down) 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 9 Pages 094507-94511
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199651500001 Publication Date 2024-03-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2024 IF: 3.836
Call Number UA @ admin @ c:irua:205491 Serial 9158
Permanent link to this record
 
 
Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
Title Tailoring weak and metallic phases in a strong topological insulator by strain and disorder : conductance fluctuations signatures Type A1 Journal article
Year (down) 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 4 Pages 045129-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Transport measurements are readily used to probe different phases in disordered topological insulators (TIs), where determining topological invariants explicitly is challenging. On that note, universal conductance fluctuations (UCF) theory asserts the conductance G for an ensemble has a Gaussian distribution, and that standard deviation 8G depends solely on the symmetries and dimensions of the system. Using a real-space tight -binding Hamiltonian on a system with Anderson disorder, we explore conductance fluctuations in a thin Bi2Se3 film and demonstrate the agreement of their behavior with UCF hypotheses. We further show that magnetic field applied out-of-plane breaks the time -reversal symmetry and transforms the system's Wigner-Dyson class from root symplectic to unitary, increasing 8G by 2. Finally, we reveal that while Bi2Se3 is a strong TI, weak TI and metallic phases can be stabilized in presence of strain and disorder, and detected by monitoring the conductance fluctuations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001173938400008 Publication Date 2024-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 1 Open Access
Notes Approved Most recent IF: 3.7; 2024 IF: 3.836
Call Number UA @ admin @ c:irua:204765 Serial 9177
Permanent link to this record
 
 
Author Zhou, R.; Neek-Amal, M.; Peeters, F.M.; Bai, B.; Sun, C.
Title Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels Type A1 Journal Article
Year (down) 2024 Publication Physical Review Letters Abbreviated Journal Phys. Rev. Lett.
Volume 132 Issue 18 Pages 184001
Keywords A1 Journal Article; CMT
Abstract Nanoscale extension and refinement of the Lucas-Washburn model is presented with a detailed analysis of recent experimental data and extensive molecular dynamics simulations to investigate rapid water flow and water imbibition within nanocapillaries. Through a comparative analysis of capillary rise in hydrophilic nanochannels, an unexpected reversal of the anticipated trend, with an abnormal peak, of imbibition length below the size of 3 nm was discovered in hydrophilic nanochannels, surprisingly sharing the same physical origin as the well-known peak observed in flow rate within hydrophobic nanochannels. The extended imbibition model is applicable across diverse spatiotemporal scales and validated against simulation results and existing experimental data for both hydrophilic and hydrophobic
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-04-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007 ISBN Additional Links
Impact Factor 8.6 Times cited 1 Open Access
Notes We gratefully acknowledge the financial support pro- vided by the National Natural Science Foundation of China (Projects No. 52488201 and No. 52222606). Part of this project was supported by the Flemish Science Foundations (FWO-Vl) and the Iranian National Science Foundation (No. 4025061 and No. 4021261). Approved Most recent IF: 8.6; 2024 IF: 8.462
Call Number UA @ lucian @ Serial 9122
Permanent link to this record
 
 
Author Blagojević, J.; Mijin, S.D.; Bekaert, J.; Opačić, M.; Liu, Y.; Milošević, M.V.; Petrović, C.; Popović, Z.V.; Lazarević, N.
Title Competition of disorder and electron-phonon coupling in 2H-TaSe2-xSx (0≤x≤2) as evidenced by Raman spectroscopy Type A1 Journal article
Year (down) 2024 Publication Physical review materials Abbreviated Journal
Volume 8 Issue 2 Pages 024004-24008
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001171649400004 Publication Date 2024-02-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2475-9953 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.4 Times cited Open Access
Notes Approved Most recent IF: 3.4; 2024 IF: NA
Call Number UA @ admin @ c:irua:204404 Serial 9141
Permanent link to this record
 
 
Author Leigh, S.; Doyle, S.J.; Smith, G.J.; Gibson, A.R.; Boswell, R.W.; Charles, C.; Dedrick, J.P.
Title Ionization and neutral gas heating efficiency in radio frequency electrothermal microthrusters : the role of driving frequency Type A1 Journal article
Year (down) 2024 Publication Physics of plasmas Abbreviated Journal
Volume 31 Issue 2 Pages 023509-23513
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The development of compact, low power, charge-neutral propulsion sources is of significant recent interest due to the rising application of micro-scale satellite platforms. Among such sources, radio frequency (rf) electrothermal microthrusters present an attractive option due to their scalability, reliability, and tunable control of power coupling to the propellant. For micropropulsion applications, where available power is limited, it is of particular importance to understand how electrical power can be transferred to the propellant efficiently, a process that is underpinned by the plasma sheath dynamics. In this work, two-dimensional fluid/Monte Carlo simulations are employed to investigate the effects of applied voltage frequency on the electron, ion, and neutral heating in an rf capacitively coupled plasma microthruster operating in argon. Variations in the electron and argon ion densities and power deposition, and their consequent effect on neutral-gas heating, are investigated with relation to the phase-averaged and phase-resolved sheath dynamics for rf voltage frequencies of 6-108 MHz at 450 V. Driving voltage frequencies above 40.68 MHz exhibit enhanced volumetric ionization from bulk electrons at the expense of the ion heating efficiency. Lower driving voltage frequencies below 13.56 MHz exhibit more efficient ionization due to secondary electrons and an increasing fraction of rf power deposition into ions. Thermal efficiencies are improved by a factor of 2.5 at 6 MHz as compared to the more traditional 13.56 MHz, indicating a favorable operating regime for low power satellite applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001207449000001 Publication Date 2024-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1070-664x ISBN Additional Links UA library record; WoS full record
Impact Factor 2.2 Times cited Open Access
Notes Approved Most recent IF: 2.2; 2024 IF: 2.115
Call Number UA @ admin @ c:irua:205506 Serial 9156
Permanent link to this record
 
 
Author Morais, E.; Bogaerts, A.
Title Modelling the dynamics of hydrogen synthesis from methane in nanosecond‐pulsed plasmas Type A1 Journal article
Year (down) 2024 Publication Plasma processes and polymers Abbreviated Journal Plasma Processes & Polymers
Volume 21 Issue 1 Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A chemical kinetics model was developed to characterise the gas‐phase dynamics of H<sub>2</sub>production in nanosecond‐pulsed CH<sub>4</sub>plasmas. Pulsed behaviour was observed in the calculated electric field, electron temperature and species densities at all pressures. The model agrees reasonably with experimental results, showing CH<sub>4</sub>conversion at 30% and C<sub>2</sub>H<sub>2</sub>and H<sub>2</sub>as major products. The underlying mechanisms in CH<sub>4</sub>dissociation and H<sub>2</sub>formation were analysed, highlighting the large contribution of vibrationally excited CH<sub>4</sub>and H<sub>2</sub>to coupling energy from the plasma into gas‐phase heating, and revealing that H<sub>2</sub>synthesis is not affected by applied pressure, with selectivity remaining unchanged at ~42% in the 1–5 bar range.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001091258700001 Publication Date 2023-10-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.5 Times cited Open Access Not_Open_Access
Notes We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power‐to‐Olefins” (P2O; HBC.2020.2620) and funding from the Independent Research Fund Denmark (project nr. 0217‐00231B). Approved Most recent IF: 3.5; 2024 IF: 2.846
Call Number PLASMANT @ plasmant @c:irua:201192 Serial 8983
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Author Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T.
Title Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning Type A1 Journal article
Year (down) 2024 Publication Plasma processes and polymers Abbreviated Journal
Volume Issue Pages 1-26
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001202061200001 Publication Date 2024-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.5 Times cited Open Access
Notes Approved Most recent IF: 3.5; 2024 IF: 2.846
Call Number UA @ admin @ c:irua:205512 Serial 9181
Permanent link to this record
 
 
Author Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S.
Title Coupling the COST reference plasma jet to a microfluidic device: a computational study Type A1 Journal article
Year (down) 2024 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci. Technol.
Volume 33 Issue 1 Pages 015001
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001136607100001 Publication Date 2024-01-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.8 Times cited Open Access Not_Open_Access
Notes Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute; Approved Most recent IF: 3.8; 2024 IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:202783 Serial 8990
Permanent link to this record
 
 
Author Smith, G.J.; Diomede, P.; Gibson, A.R.; Doyle, S.J.; Guerra, V.; Kushner, M.J.; Gans, T.; Dedrick, J.P.
Title Low-pressure inductively coupled plasmas in hydrogen : impact of gas heating on the spatial distribution of atomic hydrogen and vibrationally excited states Type A1 Journal article
Year (down) 2024 Publication Plasma sources science and technology Abbreviated Journal
Volume 33 Issue 2 Pages 025002-25020
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Non-equilibrium inductively coupled plasmas (ICPs) operating in hydrogen are of significant interest for applications including large-area materials processing. Increasing control of spatial gas heating, which drives the formation of neutral species density gradients and the rate of gas-temperature-dependent reactions, is critical. In this study, we use 2D fluid-kinetic simulations with the Hybrid Plasma Equipment Model to investigate the spatially resolved production of atomic hydrogen in a low-pressure planar ICP operating in pure hydrogen (10-20 Pa or 0.075-0.15 Torr, 300 W). The reaction set incorporates self-consistent calculation of the spatially resolved gas temperature and 14 vibrationally excited states. We find that the formation of neutral-gas density gradients, which result from spatially non-uniform electrical power deposition at constant pressure, can drive significant variations in the vibrational distribution function and density of atomic hydrogen when gas heating is spatially resolved. This highlights the significance of spatial gas heating on the production of reactive species in relatively high-power-density plasma processing sources.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001154851700001 Publication Date 2024-01-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.8 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 3.8; 2024 IF: 3.302
Call Number UA @ admin @ c:irua:203866 Serial 9054
Permanent link to this record
 
 
Author Albrechts, M.; Tsonev, I.; Bogaerts, A.
Title Investigation of O atom kinetics in O2plasma and its afterglow Type A1 Journal Article
Year (down) 2024 Publication Plasma Sources Science and Technology Abbreviated Journal Plasma Sources Sci. Technol.
Volume 33 Issue 4 Pages 045017
Keywords A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001209453500001 Publication Date 2024-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.8 Times cited Open Access
Notes This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491). Approved Most recent IF: 3.8; 2024 IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:205920 Serial 9125
Permanent link to this record
 
 
Author Broos, W.; Wittner, N.; Dries, J.; Vlaeminck, S.E.; Gunde-Cimerman, N.; Cornet, I.
Title Rhodotorula kratochvilovae outperforms Cutaneotrichosporon oleaginosum in the valorisation of lignocellulosic wastewater to microbial oil Type A1 Journal article
Year (down) 2024 Publication Process biochemistry (1991) Abbreviated Journal
Volume 137 Issue Pages 229-238
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE)
Abstract Rhodotorula kratochvilovae has shown to be a promising species for microbial oil production from lignin-derived compounds. Yet, information on R. kratochvilovae’s detoxification and microbial oil production is scarce. This study investigated the growth and microbial oil production on the phenolic-containing effluent from poplar steam explosion and its detoxification with five R. kratochvilovae strains (EXF11626, EXF9590, EXF7516, EXF3697, EXF3471) and compared them with Cutaneotrichosporon oleaginosum. The R. kratochvilovae strains reached a maximum growth rate up to four times higher than C. oleaginosum. Furthermore, all R. kratochvilovae strains generally degraded phenolics more rapidly and to a larger extent than C. oleaginosum. However, the diluted substrate limited the lipid production by all strains as the maximum lipid content and titre were 10.5% CDW and 0.40 g/L, respectively. Therefore, future work should focus on increasing lipid production by using advanced fermentation strategies and stimulating the enzyme excretion by the yeasts for complex substrate breakdown.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-01-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-5113 ISBN Additional Links UA library record
Impact Factor 4.4 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.4; 2024 IF: 2.497
Call Number UA @ admin @ c:irua:202365 Serial 9087
Permanent link to this record
 
 
Author Vetters, J.; Thomassen, G.; Van Passel, S.
Title Sailing through end-of-life challenges : a comprehensive review for offshore wind Type A1 Journal article
Year (down) 2024 Publication Renewable and sustainable energy reviews Abbreviated Journal
Volume 199 Issue Pages 114486-16
Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
Abstract Over the past thirty years, European offshore wind farm development surged, yet end-of-life and decommissioning considerations were overshadowed by initial climate and energy security objectives during design and construction. As the first major projects near their final decade, numerous unanswered questions persist. Through a comprehensive literature review, this study identifies, maps, and evaluates challenges across technical, economic, environmental, social, and policy dimensions spanning five end-of-life phases: planning, dismantling, transport and logistics, waste management, and site recovery. Examining 42 publications reveals 46 distinct challenges affecting stakeholders such as the end-of-life supply chain, policy makers, and society. While 33% of the challenges manifested in the technical dimension, 48% of the challenges covered the planning phase. Notably, the economic challenge of vessel cost and availability was raised most often. Less-explored challenges underscore the importance of consideration before the end-of-life phase intensifies. The study illustrates the complex interconnection of numerous end-of-life challenges across phases, dimensions, and disciplines, emphasizing the imperative of addressing bottlenecks in a comprehensive and integrated manner. The results of this study help steering future research, while also improving awareness of challenges for stakeholders, emphasizing the need for collaborative efforts between governmental bodies and industry stakeholders to address imminent challenges through transparent guidelines, data exchange, and circular design principles. The novelty of this study lies in its holistic, multidisciplinary approach, systematic framework for identifying challenges, and critical perspective unveiling interconnectedness.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-05-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1364-0321; 1879-0690 ISBN Additional Links UA library record
Impact Factor 15.9 Times cited Open Access
Notes Approved Most recent IF: 15.9; 2024 IF: 8.05
Call Number UA @ admin @ c:irua:205652 Serial 9226
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Author Larraín, M.; Billen, P.; Cifuentes, L.; Van Passel, S.
Title Economic and environmental implications of policy instruments for the circular economy : a case study for postconsumer polyethylene film recycling in Europe Type A1 Journal article
Year (down) 2024 Publication Resources, conservation and recycling Abbreviated Journal
Volume 204 Issue Pages 107519-11
Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Abstract The objective of this paper is to examine the recycling rates for mechanical and thermochemical recycling of postconsumer polyethylene flexible packaging after the implementation of different policy instruments. The study uses a supply chain equilibrium model that incorporates market data and techno-economic assessments to simulate market equilibrium. It combines this with a life cycle assessment to explore the environmental implications of implementing different policy instruments. The results show that instruments that do not target a specific technology are more likely to increase thermochemical recycling than mechanical recycling. Furthermore, a higher recycling rate is not equivalent to a better environmental outcome. An increased collection target that ensures a supply of plastic waste would increase the overall recycling rates the most. A recycled content standard for mechanical recycling would lead to the highest increase in mechanical recycling, with top results for environmental indicators, but low results for economic indicators.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-02-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-3449 ISBN Additional Links UA library record
Impact Factor 13.2 Times cited Open Access
Notes Approved Most recent IF: 13.2; 2024 IF: 3.313
Call Number UA @ admin @ c:irua:203485 Serial 9202
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Author Tschulkow, M.; Pizzol, M.; Compernolle, T.; Van den Bosch, S.; Sels, B.; Van Passel, S.
Title The environmental impacts of the lignin-first biorefineries : a consequential life cycle assessment approach Type A1 Journal article
Year (down) 2024 Publication Resources, conservation and recycling Abbreviated Journal
Volume 204 Issue Pages 107466-107469
Keywords A1 Journal article; Engineering Management (ENM)
Abstract The emerging reductive catalytic fractionation biorefinery which is currently under development aims to convert woody biomass efficiently into high-value products. Despite its potential, the environmental consequences of its implementation are not well known. Therefore, a forward-looking consequential life cycle assessment examines greenhouse gas emissions associated with its products (pulp, phenolic monomers, and oligomers) compared to alternative market options. Findings indicate that current greenhouse gas emissions exceed those of the existing alternatives, with by-products and the gaseous waste stream as major contributors. Process adaption to (i) produce higher-valued products (bleached pulps, phenols, and propylene) and (ii) incinerate gaseous waste stream for energy are proposed, potentially reducing emissions by up to 50 %, outperforming alternative options. Compared to land-based transportation, waterways can increase feedstock availability by up to 1000 km without an increase in emissions. In conclusion, the consequential approach provides valuable insights for enhancing and optimizing the environmental performance of the process.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001186282000001 Publication Date 2024-02-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-3449 ISBN Additional Links UA library record; WoS full record
Impact Factor 13.2 Times cited Open Access
Notes Approved Most recent IF: 13.2; 2024 IF: 3.313
Call Number UA @ admin @ c:irua:205493 Serial 9234
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Author Metze, D.; Schnecker, J.; Le Noir de Carlan, C.; Bhattarai, B.; Verbruggen, E.; Ostonen, I.; Janssens, I.A.; Sigurdsson, B.D.; Hausmann, B.; Kaiser, C.; Richter, A.
Title Soil warming increases the number of growing bacterial taxa but not their growth rates Type A1 Journal article
Year (down) 2024 Publication Science Advances Abbreviated Journal
Volume 10 Issue 8 Pages eadk6295-14
Keywords A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change
Abstract Soil microorganisms control the fate of soil organic carbon. Warming may accelerate their activities putting large carbon stocks at risk of decomposition. Existing knowledge about microbial responses to warming is based on community-level measurements, leaving the underlying mechanisms unexplored and hindering predictions. In a long-term soil warming experiment in a Subarctic grassland, we investigated how active populations of bacteria and archaea responded to elevated soil temperatures (+6°C) and the influence of plant roots, by measuring taxon-specific growth rates using quantitative stable isotope probing and 18 O water vapor equilibration. Contrary to prior assumptions, increased community growth was associated with a greater number of active bacterial taxa rather than generally faster-growing populations. We also found that root presence enhanced bacterial growth at ambient temperatures but not at elevated temperatures, indicating a shift in plant-microbe interactions. Our results, thus, reveal a mechanism of how soil bacteria respond to warming that cannot be inferred from community-level measurements.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2375-2548 ISBN Additional Links UA library record
Impact Factor 13.6 Times cited Open Access
Notes Approved Most recent IF: 13.6; 2024 IF: NA
Call Number UA @ admin @ c:irua:204459 Serial 9230
Permanent link to this record
 
 
Author Jorissen, B.; Covaci, L.; Partoens, B.
Title Comparative analysis of tight-binding models for transition metal dichalcogenides Type A1 Journal article
Year (down) 2024 Publication SciPost physics core Abbreviated Journal
Volume 7 Issue 1 Pages 004-30
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001170769300001 Publication Date 2024-02-06
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 Not_Open_Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:202983 Serial 9012
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Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
Title Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination Type A1 Journal article
Year (down) 2024 Publication SciPost Physics Core Abbreviated Journal
Volume 7 Issue 7 Pages 024-16
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Quantum anomalous Hall, high-Chern number, and axion phases in topological insulators are characterized by its Chern invariant C (respectively, C = 1, integer C > 1, and C = 0 with half-quantized Hall conductance of opposite signs on top and bottom surfaces). They are of recent interest because of novel fundamental physics and prospective applications, but identifying and controlling these phases has been challenging in practice. Here we show that these states can be created and switched between in thin films of Bi2Se3 by Floquet engineering, using irradiation by circularly polarized light. We present the calculated phase diagrams of encountered topological phases in Bi2Se3, as a function of wavelength and amplitude of light, as well as sample thickness, after properly taking into account the penetration depth of light and the variation of the gap in the surface states. These findings open pathways towards energy-efficient optoelectronics, advanced sensing, quantum information processing and metrology.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001217885300001 Publication Date 2024-05-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 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:205972 Serial 9151
Permanent link to this record
 
 
Author Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
Title Comment on “Misinterpretation of the Shuttleworth equation” Type A1 Journal Article
Year (down) 2024 Publication Scripta Materialia Abbreviated Journal Scripta Materialia
Volume 250 Issue Pages 116186
Keywords A1 Journal Article; CMT
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-05-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6462 ISBN Additional Links
Impact Factor 6 Times cited Open Access
Notes Research Foundation Flanders; Approved Most recent IF: 6; 2024 IF: 3.747
Call Number UA @ lucian @ CMT Serial 9116
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Author Brognara, A.; Kashiwar, A.; Jung, C.; Zhang, X.; Ahmadian, A.; Gauquelin, N.; Verbeeck, J.; Djemia, P.; Faurie, D.; Dehm, G.; Idrissi, H.; Best, J.P.; Ghidelli, M.
Title Tailoring mechanical properties and shear band propagation in ZrCu metallic glass nanolaminates through chemical heterogeneities and interface density Type A1 Journal article
Year (down) 2024 Publication Small Structures Abbreviated Journal
Volume Issue Pages 2400011-11
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The design of high‐performance structural thin films consistently seeks to achieve a delicate equilibrium by balancing outstanding mechanical properties like yield strength, ductility, and substrate adhesion, which are often mutually exclusive. Metallic glasses (MGs) with their amorphous structure have superior strength, but usually poor ductility with catastrophic failure induced by shear bands (SBs) formation. Herein, we introduce an innovative approach by synthesizing MGs characterized by large and tunable mechanical properties, pioneering a nanoengineering design based on the control of nanoscale chemical/structural heterogeneities. This is realized through a simplified model Zr 24 Cu 76 /Zr 61 Cu 39 , fully amorphous nanocomposite with controlled nanoscale periodicity ( Λ , from 400 down to 5 nm), local chemistry, and glass–glass interfaces, while focusing in‐depth on the SB nucleation/propagation processes. The nanolaminates enable a fine control of the mechanical properties, and an onset of crack formation/percolation (>1.9 and 3.3%, respectively) far above the monolithic counterparts. Moreover, we show that SB propagation induces large chemical intermixing, enabling a brittle‐to‐ductile transition when Λ  ≤ 50 nm, reaching remarkably large plastic deformation of 16% in compression and yield strength ≈2 GPa. Overall, the nanoengineered control of local heterogeneities leads to ultimate and tunable mechanical properties opening up a new approach for strong and ductile materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-05-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2688-4062 ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:205798 Serial 9176
Permanent link to this record
 
 
Author Linek, J.; Wyszynski, M.; Müller, B.; Korinski, D.; Milošević, M.V.; Kleiner, R.; Koelle, D.
Title On the coupling of magnetic moments to superconducting quantum interference devices Type A1 Journal article
Year (down) 2024 Publication Superconductor science and technology Abbreviated Journal
Volume 37 Issue 2 Pages 025010-25012
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the coupling factor phi( mu) that quantifies the magnetic flux phi per magnetic moment mu of a point-like magnetic dipole that couples to a superconducting quantum interference device (SQUID). Representing the dipole by a tiny current-carrying (Amperian) loop, the reciprocity of mutual inductances of SQUID and Amperian loop provides an elegant way of calculating phi(mu)(r,e(mu)) vs. position r and orientation e(mu) of the dipole anywhere in space from the magnetic field B-J(r) produced by a supercurrent circulating in the SQUID loop. We use numerical simulations based on London and Ginzburg-Landau theory to calculate phi (mu) from the supercurrent density distributions in various superconducting loop geometries. We treat the far-field regime ( r greater than or similar to a= inner size of the SQUID loop) with the dipole placed on (oriented along) the symmetry axis of circular or square shaped loops. We compare expressions for phi (mu) from simple filamentary loop models with simulation results for loops with finite width w (outer size A > alpha), thickness d and London penetration depth lambda(L )and show that for thin ( d << alpha ) and narrow (w < alpha) loops the introduction of an effective loop size a(eff) in the filamentary loop-model expressions results in good agreement with simulations. For a dipole placed right in the center of the loop, simulations provide an expression phi(mu)(a,A,d,lambda(L)) that covers a wide parameter range. In the near-field regime (dipole centered at small distance z above one SQUID arm) only coupling to a single strip representing the SQUID arm has to be considered. For this case, we compare simulations with an analytical expression derived for a homogeneous current density distribution, which yields excellent agreement for lambda(L)>w,d . Moreover, we analyze the improvement of phi(mu) provided by the introduction of a narrow constriction in the SQUID arm below the magnetic dipole.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001145725500001 Publication Date 2024-01-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-2048 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.6 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 3.6; 2024 IF: 2.878
Call Number UA @ admin @ c:irua:202759 Serial 9067
Permanent link to this record
 
 
Author Ozdemir, I.; Arkin, H.; Milošević, M.V.; V. Barth, J.; Aktuerk, E.
Title Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer : insights from DFT calculations Type A1 Journal article
Year (down) 2024 Publication Surfaces and interfaces Abbreviated Journal
Volume 46 Issue Pages 104169-9
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between Ti3C2-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized Ti3C2 monolayer. We found that DA and Ser molecules bind to the Ti3C2 surface with adsorption energies of -2.244 eV and -3.960 eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the Ti3C2-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with Ti3C2 monolayers featuring surface -termination with OH functional group, and Ti -vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097 eV and -0.330 eV for DA and Ser, respectively. Adsorption energies on the Ti -vacancy surface, on the other hand, are calculated to be -3.584 eV and -3.856 eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on Ti3C2-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on Ti3C2-MXene, and pave the way for future investigations into the use of 2D materials for biomedical applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001206950300001 Publication Date 2024-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2468-0230 ISBN Additional Links UA library record; WoS full record
Impact Factor 6.2 Times cited Open Access
Notes Approved Most recent IF: 6.2; 2024 IF: NA
Call Number UA @ admin @ c:irua:205977 Serial 9150
Permanent link to this record
 
 
Author Tsonev, I.; Ahmadi Eshtehardi, H.; Delplancke, M.-P.; Bogaerts, A.
Title Importance of geometric effects in scaling up energy-efficient plasma-based nitrogen fixation Type A1 Journal article
Year (down) 2024 Publication Sustainable energy & fuels Abbreviated Journal
Volume Issue Pages 1-19
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Despite the recent promising potential of plasma-based nitrogen fixation, the technology faces significant challenges in efficient upscaling. To tackle this challenge, we investigate two reactors, i.e., a small one, operating in a flow rate range of 5-20 ln min-1 and current range of 200-500 mA, and a larger one, operating at higher flow rate (100-300 ln min-1) and current (400-1000 mA). Both reactors operate in a pin-to-pin configuration and are powered by direct current (DC) from the same power supply unit, to allow easy comparison and evaluate the effect of upscaling. In the small reactor, we achieve the lowest energy cost (EC) of 2.8 MJ mol-1, for a NOx concentration of 1.72%, at a flow rate of 20 ln min-1, yielding a production rate (PR) of 33 g h-1. These values are obtained in air; in oxygen-enriched air, the results are typically better, at the cost of producing oxygen-enriched air. In the large reactor, the higher flow rates reduce the NOx concentration due to lower SEI, while maintaining a similar EC. This stresses the important effect of the geometrical configuration of the arc, which is typically concentrated in the center of the reactor, resulting in limited coverage of the reacting gas flow, and this is identified as the limiting factor for upscaling. However, our experiments reveal that by changing the reactor configuration, and thus the plasma geometry and power deposition mechanisms, the amount of gas treated by the plasma can be enhanced, leading to successful upscaling. To obtain more insights in our experiments, we performed thermodynamic equilibrium calculations. First of all, they show that our measured lowest EC closely aligns with the calculated minimum thermodynamic equilibrium at atmospheric pressure. In addition, they reveal that the limited NOx production in the large reactor results from the contracted nature of the plasma. To solve this limitation, we let the large reactor operate in so-called torch configuration. Indeed, the latter enhances the NOx concentrations compared to the pin-to-pin configuration, yielding a PR of 80 g h-1 at an EC of 2.9 MJ mol-1 and NOx concentration of 0.31%. This illustrates the importance of reactor design in upscaling. With the focus on feasibility evaluation of scaling-up plasma-based nitrogen fixation by combined experiments and thermodynamic modelling, we aim to tackle the challenge of design and development of an energy-efficient and scaled-up plasma reactor.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001203657700001 Publication Date 2024-04-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 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:205435 Serial 9155
Permanent link to this record
 
 
Author Kummamuru, N.B.; Ciocarlan, R.-G.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Verbruggen, S.W.; Cool, P.; Perreault, P.
Title Surface modification of mesostructured cellular foam to enhance hydrogen storage in binary THF/H₂ clathrate hydrate Type A1 Journal article
Year (down) 2024 Publication Sustainable energy & fuels Abbreviated Journal
Volume Issue Pages 1-15
Keywords A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA)
Abstract This study introduces solid-state tuning of a mesostructured cellular foam (MCF) to enhance hydrogen (H-2) storage in clathrate hydrates. Grafting of promoter-like molecules (e.g., tetrahydrofuran) at the internal surface of the MCF resulted in a substantial improvement in the kinetics of formation of binary H-2-THF clathrate hydrate. Identification of the confined hydrate as sII clathrate hydrate and enclathration of H-2 in its small cages was performed using XRD and high-pressure H-1 NMR spectroscopy respectively. Experimental findings show that modified MCF materials exhibit a similar to 1.3 times higher H-2 storage capacity as compared to non-modified MCF under the same conditions (7 MPa, 265 K, 100% pore volume saturation with a 5.56 mol% THF solution). The enhancement in H-2 storage is attributed to the hydrophobicity originating from grafting organic molecules onto pristine MCF, thereby influencing water interactions and fostering an environment conducive to H-2 enclathration. Gas uptake curves indicate an optimal tuning point for higher H-2 storage, favoring a lower density of carbon per nm(2). Furthermore, a direct correlation emerges between higher driving forces and increased H-2 storage capacity, culminating at 0.52 wt% (46.77 mmoles of H-2 per mole of H2O and 39.78% water-to-hydrate conversions) at 262 K for the modified MCF material with fewer carbons per nm(2). Notably, the substantial H-2 storage capacity achieved without energy-intensive processes underscores solid-state tuning's potential for H-2 storage in the synthesized hydrates. This study evaluated two distinct kinetic models to describe hydrate growth in MCF. The multistage kinetic model showed better predictive capabilities for experimental data and maintained a low average absolute deviation. This research provides valuable insights into augmenting H-2 storage capabilities and holds promising implications for future advancements.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001208396000001 Publication Date 2024-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 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:205764 Serial 9232
Permanent link to this record
 
 
Author Borms, L.; Multani, M.; Bachus, K.; Dams, Y.; Brusselaers, J.; Van Passel, S.
Title Using natural language processing to monitor circular activities and employment Type A1 Journal article
Year (down) 2024 Publication Sustainable Production and Consumption Abbreviated Journal
Volume 46 Issue Pages 42-53
Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Herman Deleeck Centre for Social Policy
Abstract In Europe, NACE codes are used for the official classification of sectors, however, the circular economy is not sufficiently captured in this classification. Therefore, this paper improves previous attempts for defining circular activities and jobs by web scraping techniques applied to each company in Belgium. We analyze their first, second, and third official NACE codes and compare these to the NACE codes they should have been allocated to according to the web scraping data. Subsequently, we calculate circularity scores for every sector to construct an indicator for the number of circular companies and jobs. The results show that the number of circular companies is lower than the baseline from official statistics when we only consider the companies' first and main NACE code. The estimates are higher than the baseline when we also take the second and third NACE codes into account and the estimated number of circular jobs is far higher than the baseline. This research upgrades previous classifications of circular sectors and demonstrates how web scraping and novel data might improve our understanding and capacity to build data. Based on the results in this paper, we recommend a uniform data collection such as reporting standards, and an inclusion of all circular strategies in sectoral classifications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001198897900001 Publication Date 2024-02-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2352-5509 ISBN Additional Links UA library record; WoS full record
Impact Factor 12.1 Times cited Open Access
Notes Approved Most recent IF: 12.1; 2024 IF: NA
Call Number UA @ admin @ c:irua:204552 Serial 9241
Permanent link to this record
 
 
Author Deleu, N.; Hillen, M.; Steenackers, G.; Borms, G.; Janssens, K.; Van der Stighelen, K.; Van der Snickt, G.
Title Combined macro X-ray fluorescence (MA-XRF) and pulse phase thermography (PPT) imaging for the technical study of panel paintings Type A1 Journal article
Year (down) 2024 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal
Volume 270 Issue Pages 125533-11
Keywords A1 Journal article; Art; Antwerp Cultural Heritage Sciences (ARCHES); Antwerp X-ray Imaging and Spectroscopy (AXIS)
Abstract Museum staff usually relies on a proven combination of X-ray radiography (XRR) and infrared reflectography (IRR) to study paintings in a non-destructive manner. In the last decades, however, the research toolbox of heritage scientists has expanded considerably, with a prime example being macro X-ray fluorescence (MA-XRF), producing element-specific images. The goal of this article is to illustrate the added value of augmenting MA-XRF with pulse phase thermography (PPT), a variant of active infrared thermographic imaging (IRT), which is an innovative diagnostic method that is able to reveal variations between or in materials, based on a different response to minor fluctuations in temperature when irradiated with optical radiation. By examining three 16thand 17th-century panel paintings we assess the extent in which combined MA-XRF and PPT contributes to a better understanding of two commonly encountered interventions to panel paintings: (a) Anstuckungen (enlargement of the panel) or (b) substitutions (replacement of part of the panel). Yielding information from different depths of the painting, these two techniques proved highly complementary with IRR and XRR, expanding the understanding of the build-up, genesis, and material history of the paintings. While MA-XRF documented the interventions to the wooden substrate indirectly by revealing variations in painting materials, paint handling and/ or layer sequence between the original part and the extended or replaced planks, PPT proved beneficial for the study of the wooden support itself, by providing a clear image of the wood structure quasi-free of distortion by the superimposed paint or cradling. XRR, on the other hand, revealed other features from the wood structure, not visible with PPT, and allowed looking through the wooden panels, revealing e.g. the dowels used for joining the planks. Additionally, IRR visualised dissimilarities in the underdrawings. In this way, the results indicate that PPT has the potential to become an acknowledged add-on to the expanding set of imaging methods for paintings, especially when used in combination with MA-XRF, IRR and XRR.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001144098200001 Publication Date 2023-12-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record
Impact Factor 6.1 Times cited Open Access
Notes Approved Most recent IF: 6.1; 2024 IF: 4.162
Call Number UA @ admin @ c:irua:203764 Serial 9193
Permanent link to this record