|
“Numerical study on the impact of traffic lane adjustments and low boundary walls on pedestrian exposure to NO2 in street canyons”. Voordeckers D, Lauriks T, Baetens D, Ysebaert T, Denys S, Billen P, Tytgat T, Van Acker M, Landscape and urban planning 243, 104974 (2023). http://doi.org/10.1016/J.LANDURBPLAN.2023.104974
Abstract: Mitigating the adverse effects of air pollution, especially on human health, is one of the greater contemporary challenges for cities. Street canyons have herein been identified as bottleneck areas in urbanized environments. Focusing on the necessity of fast-response interventions, strategies to control source-receptor pathways (e.g. implementing low boundary walls (LBWs)) are gaining interest. A potential strategy which is greatly overlooked is the adjustment (reduction or displacement) of traffic lanes in order to increase the distance between source (traffic) and recipient (pedestrians). Within our study, computation fluid dynamics (CFD) is used to simulate the impact of alternations to traffic lanes (whether or not combined with LBWs) on the pedestrian exposure to NO2 for a specific case-study (Belgie center dot lei, Antwerp) under two prevailing wind directions. The average differences in NO2 concentrations for the entire pedestrian area ranged between +1.0 % to-3.6 %. On specific locations, reduction up to-8.0 % were reached. In case of perpendicular winds, a lateral displacement of all traffic lanes towards the windward facade including LBWs was found most beneficial to reduce pedestrian exposure. LBWs also showed to be efficient in reducing potential adverse effects of lane displacement under less frequent wind directions.
Keywords: A1 Journal article; Economics; Law; Engineering sciences. Technology; Art; Sustainable Energy, Air and Water Technology (DuEL); Research Group for Urban Development; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Research Group for Urban Development; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Impact Factor: 9.1
DOI: 10.1016/J.LANDURBPLAN.2023.104974
|
|
“High performance piezotronic spin transistors using molybdenum disulfide nanoribbon”. Yan XF, Chen Q, Li LL, Guo HZ, Peng JZ, Peeters FM, Nano Energy 75, 104953 (2020). http://doi.org/10.1016/J.NANOEN.2020.104953
Abstract: Two-dimensional (2D) materials are promising candidates for atomic-scale piezotronics and piezophototronics. Quantum edge states show fascinating fundamental physics such as nontrivial topological behavior and hold promising practical applications for low-power electronic devices. Here, using the tight-binding approach and quantum transport simulations, we investigate the piezotronic effect on the spin polarization of edge states in a zigzag-terminated monolayer MoS2 nanoribbon. We find that the strain-induced piezoelectric potential induces a phase transition of edge states from metal to semiconductor. However, in the presence of exchange field, edge states become semi-metallic with significant spin splitting and polarization that can be tuned by external strain. We show that quantum transport conductance exhibits a 100% spin polarization over a wide range of strain magnitudes. This effect is used in a propose prototype of piezotronic spin transistor. Our results provide a fundamental understanding of the piezotronic effect on edge states in zigzag monolayer MoS2 nanoribbons and are relevant for designing high-performance piezotronic spin devices.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 17.6
Times cited: 20
DOI: 10.1016/J.NANOEN.2020.104953
|
|
“Evaluation of the resource effectiveness of circular economy strategies through multilevel statistical entropy analysis”. Parchomenko A, Nelen D, Gillabel J, Vrancken KCM, Rechberger H, Resources Conservation And Recycling 161, 104925 (2020). http://doi.org/10.1016/J.RESCONREC.2020.104925
Abstract: In a circular economy (CE), materials, components and products should be kept at the highest level of functionality, while phenomena like dilution, mixing and contamination, often referred to as the loss of resources, should be avoided. One method that can assess the performance of systems to concentrate or avoid dilution of resources is Statistical Entropy Analysis (SEA). Up till now, the method has been applied on the substance level (elements and compounds) only, but showed its applicability to various scales and a variety of systems. Further development of the method allowed to consider information on the product, component and material levels, which makes the method applicable to different combinations of CE strategies, both destructive (e.g. recycling) and non-destructive (e.g. reuse). The method is demonstrated on a simplified vehicle life-cycle, which is modeled through four component groups and six materials. It shows that the method allows to evaluate different CE strategies and identify critical stages which lead to the most severe resource and functionality losses. Based on the methods results, it is possible to determine a perfect circularity reference level, representing a system state that preserves functionality and avoids resource losses. The introduction of a circularity reference level enables the establishment of a framework for resource effectiveness in which diluting and concentrating effects of activities (e.g. sorting) are quantified. The distance of a system to an ideal circular state determines the deviation from a resource-effective system that maintains the original product functionality over a maximum period of time, with minimal efforts.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 13.2
DOI: 10.1016/J.RESCONREC.2020.104925
|
|
Oliveira MC, Yusupov M, Cordeiro RM, Bogaerts A (2021) Unraveling the permeation of reactive species across nitrated membranes by computer simulations. 104768
Abstract: Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies.
Keywords: A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 1.836
DOI: 10.1016/j.compbiomed.2021.104768
|
|
“Vortex patterns in a mesoscopic superconducting rod with a magnetic dot”. Doria MM, Romaguera AR de C, Peeters FM, Physical review : B : condensed matter and materials physics 81, 104529 (2010). http://doi.org/10.1103/PhysRevB.81.104529
Abstract: We study a mesoscopic superconducting rod with a magnetic dot on its top having its moment oriented along the axis of symmetry. We study the dependence of the vortex pattern with the height and find that for very short and very long rods, the vortex pattern acquires a simple structure, consisting of giant and of multivortex states, respectively. In the long limit, the most stable configuration consists of two vortices, that reach the lateral surface of the rod diametrically opposed. The long rod shows reentrant behavior within some range of its radius and of the dots magnetic moment. Our results are obtained within the Ginzburg-Landau approach in the limit of no magnetic shielding.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 5
DOI: 10.1103/PhysRevB.81.104529
|
|
“Giant drop in the Bardeen-Cooper-Schrieffer coherence length induced by quantum size effects in superconducting nanowires”. Shanenko AA, Croitoru MD, Vagov A, Peeters FM, Physical review : B : condensed matter and materials physics 82, 104524 (2010). http://doi.org/10.1103/PhysRevB.82.104524
Abstract: The BCS coherence length in low-dimensional superconductors is dramatically modified by quantum-size effects. In particular, for nanowires made of conventional superconducting materials, we show that the longitudinal zero-temperature coherence length exhibits width-dependent drops by 23 orders of magnitude each time when the bottom of one of single-electron subbands formed due to the transverse quantization of electron motion is situated in a close vicinity to the Fermi level. This phenomenon has strong similarities to the well-known BCS-BEC (Bose-Einstein condensation) crossover in ultracold fermionic condensates but with an important exception: it is driven by the transverse quantization of the electron motion rather than by the externally controlled strength of the fermion-fermion interaction.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.82.104524
|
|
“Vortex states in layered mesoscopic superconductors”. Liu C-Y, Berdiyorov GR, Milošević, MV, Physical review : B : condensed matter and materials physics 83, 104524 (2011). http://doi.org/10.1103/PhysRevB.83.104524
Abstract: Within the Ginzburg-Landau theory, we study the vortex structures in three-dimensional anisotropic mesoscopic superconductors in the presence of a uniform magnetic field. Anisotropy is included through varied Tc in different layers of the sample and leads to distinct differences in the vortex states and their free energy. Several unconventional states are found, some comprising vortex clusters or exhibiting asymmetry. In a tilted magnetic field, we found second-order transitions between different vortex states, although vortex entry is generally a first-order transition in mesoscopic samples. In multilayered samples the kinked vortex strings are formed owing to the competing interactions of vortices with Meissner currents and the weak-link boundaries. The length and deformation of vortex fragments are determined solely by the inclination and strength of applied magnetic field, and this lock-in does not depend on the degree of anisotropy between the superconducting layers.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 22
DOI: 10.1103/PhysRevB.83.104524
|
|
“Vortex pinning in a superconducting film due to in-plane magnetized ferromagnets of different shapes: th London approximation”. Milošević, MV, Peeters FM, Physical review : B : condensed matter and materials physics 69, 104522 (2004). http://doi.org/10.1103/PhysRevB.69.104522
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 36
DOI: 10.1103/PhysRevB.69.104522
|
|
“Vortex states in mesoscopic superconducting squares: formation of vortex shells”. Zhao HJ, Misko VR, Peeters FM, Oboznov V, Dubonos SV, Grigorieva IV, Physical review : B : condensed matter and materials physics 78, 104517 (2008). http://doi.org/10.1103/PhysRevB.78.104517
Abstract: We analyze theoretically and experimentally vortex configurations in mesoscopic superconducting squares. Our theoretical approach is based on the analytical solution of the London equation using Green's-function method. The potential-energy landscape found for each vortex configuration is then used in Langevin-type molecular-dynamics simulations to obtain stable vortex configurations. Metastable states and transitions between them and the ground state are analyzed. We present our results of the first direct visualization of vortex patterns in micrometer-sized Nb squares, using the Bitter decoration technique. We show that the filling rules for vortices in squares with increasing applied magnetic field can be formulated, although in a different manner than in disks, in terms of formation of vortex “shells”.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 39
DOI: 10.1103/PhysRevB.78.104517
|
|
“Dependence of the vortex configuration on the geometry of mesoscopic flat samples”. Baelus BJ, Peeters FM, Physical review : B : condensed matter and materials physics 65, 104515 (2002). http://doi.org/10.1103/PhysRevB.65.104515
Abstract: The influence of the geometry of a thin superconducting sample on the penetration of the magnetic field lines and the arrangement of vortices are investigated theoretically. We compare the vortex state of superconducting disks, squares, and triangles with the same surface area having nonzero thickness. The coupled nonlinear Ginzburg-Landau equations are solved self-consistently and the important demagnetization effects are taken into account. We calculate and compare quantities such as the free energy, the magnetization, the Cooper-pair density, the magnetic field distribution, and the superconducting current density for the three geometries. For given vorticity the vortex lattice is different for the three geometries, i.e., it tries to adapt to the geometry of the sample. This also influences the stability range of the different vortex states. For certain magnetic field ranges we found a coexistence of a giant vortex placed in the center and single vortices towards the corners of the sample. The H-T phase diagram is obtained for the three investigated geometries and we found that the critical magnetic field is substantially enhanced for the triangle geometry.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 189
DOI: 10.1103/PhysRevB.65.104515
|
|
“Symmetric and asymmetric states in a mesoscopic superconducting wire in the voltage-driven regime”. Vodolazov DY, Peeters FM, Physical review : B : condensed matter and materials physics 75, 104515 (2007). http://doi.org/10.1103/PhysRevB.75.104515
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 6
DOI: 10.1103/PhysRevB.75.104515
|
|
“Multifaceted impact of a surface step on superconductivity in atomically thin films”. Zhang L-F, Flammia L, Covaci L, Perali A, Milošević, MV, Physical review B 96, 104509 (2017). http://doi.org/10.1103/PHYSREVB.96.104509
Abstract: Recent experiments show that an atomic step on the surface of atomically thin metallic films can strongly affect electronic transport. Here we reveal multiple and versatile effects that such a surface step can have on superconductivity in ultrathin films. By solving the Bogoliubov-de Gennes equations self-consistently in this regime, where quantum confinement dominates the emergent physics, we show that the electronic structure is profoundly modified on the two sides of the step, as is the spatial distribution of the superconducting order parameter and its dependence on temperature and electronic gating. Furthermore, the surface step changes nontrivially the transport properties both in the proximity-induced superconducting pair correlations and the Josephson effect, depending on the step height. These results offer a new route to tailor superconducting circuits and design atomically thin heterojunctions made of one same material.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PHYSREVB.96.104509
|
|
“Dynamics of molecular nanomagnets in time-dependent external magnetic fields: beyond the Landau-Zener-Stückelberg model”. Földi P, Benedict MG, Milton Pereira J, Peeters FM, Physical review : B : condensed matter and materials physics 75, 104430 (2007). http://doi.org/10.1103/PhysRevB.75.104430
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PhysRevB.75.104430
|
|
“Tunable Snell's law for spin waves in heterochiral magnetic films”. Mulkers J, Van Waeyenberge B, Milošević, MV, Physical review B 97, 104422 (2018). http://doi.org/10.1103/PhysRevB.97.104422
Abstract: Thin ferromagnetic films with an interfacially induced DMI exhibit nontrivial asymmetric dispersion relations that lead to unique and useful magnonic properties. Here we derive an analytical expression for the magnon propagation angle within the micromagnetic framework and show how the dispersion relation can be approximated with a comprehensible geometrical interpretation in the k space of the propagation of spin waves. We further explore the refraction of spin waves at DMI interfaces in heterochiral magnetic films, after deriving a generalized Snell's law tunable by an in-plane magnetic field, that yields analytical expressions for critical incident angles. The found asymmetric Brewster angles at interfaces of regions with different DMI strengths, adjustable by magnetic field, support the conclusion that heterochiral ferromagnetic structures are an ideal platform for versatile spin-wave guides.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 20
DOI: 10.1103/PhysRevB.97.104422
|
|
“Atomic-scale modification of hybrid FePt cluster-assembled films”. Dobrynin AN, Ievlev DN, Verschoren G, Swerts J, van Bael MJ, Temst K, Lievens P, Piscopiello E, Van Tendeloo G, Zhou SQ, Vantomme A, Physical review : B : condensed matter and materials physics 73, 104421 (2006). http://doi.org/10.1103/PhysRevB.73.104421
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 13
DOI: 10.1103/PhysRevB.73.104421
|
|
“Topological energy barrier for skyrmion lattice formation in MnSi”. Leishman AWD, Menezes RM, Longbons G, Bauer ED, Janoschek M, Honecker D, DeBeer-Schmitt L, White JS, Sokolova A, Milošević, MV, Eskildsen MR, Physical Review B 102, 104416 (2020). http://doi.org/10.1103/PHYSREVB.102.104416
Abstract: We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data were analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 1
DOI: 10.1103/PHYSREVB.102.104416
|
|
“Deflection of ferromagnetic and antiferromagnetic skyrmions at heterochiral interfaces”. Menezes RM, Mulkers J, de Souza Silva CC, Milošević, MV, Physical review B 99, 104409 (2019). http://doi.org/10.1103/PHYSREVB.99.104409
Abstract: Devising magnetic nanostructures with spatially heterogeneous Dzyaloshinskii-Moriya interaction (DMI) is a promising pathway toward advanced confinement and control of magnetic skyrmions in potential devices. Here we discuss theoretically how a skyrmion interacts with a heterochiral interface using micromagnetic simulations and analytic arguments. We show that a heterochiral interface deflects the trajectory of ferromagnetic (FM) skyrmions, and that the extent of such deflection is tuned by the applied spin-polarized current and the difference in DMI across the interface. Further, we show that this deflection is characteristic of the FM skyrmion, and it is completely absent in the antiferromagnetic (AFM) case. In turn, we reveal that the AFM skyrmion achieves much higher velocities than its FM counterpart, yet experiences far stronger confinement in nanoengineered heterochiral tracks, which reinforces AFM skyrmions as a favorable choice for skyrmion-based devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 19
DOI: 10.1103/PHYSREVB.99.104409
|
|
“Tuning the magnetic anisotropy in single-layer crystal structures”. Torun E, Sahin H, Bacaksiz C, Senger RT, Peeters FM, Physical review : B : condensed matter and materials physics 92, 104407 (2015). http://doi.org/10.1103/PhysRevB.92.104407
Abstract: The effect of an applied electric field and the effect of charging are investigated on themagnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that themagnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuningMAof these compounds. In addition, charging can rotate the easy-axis direction ofCo-on-graphene andOs-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 37
DOI: 10.1103/PhysRevB.92.104407
|
|
“Autotrophic nitrogen polishing of secondary effluents : Alkaline pH and residual nitrate control S0-driven denitratation for downstream anammox treatment”. Xie Y, Van Tendeloo M, Zhu W, Peng L, Vlaeminck SE, Journal of Water Process Engineering 56, 104402 (2023). http://doi.org/10.1016/J.JWPE.2023.104402
Abstract: Energy-lean nitrogen removal technologies, such as partial nitritation/anammox, often encounter effluent issues due to elevated nitrate and ammonium levels. This study proposed a novel autotrophic polishing strategy coupling sulfur-driven denitratation with anammox. To explore the denitratation potential in obtaining stable and sufficient nitrite accumulation, the effects of pH, residual nitrate level, and biomass-specific nitrate loading rate (BSNLR) were investigated in an S0-packed bed reactor at low hydraulic retention time (i.e., 0.2 h). Implementing pH and residual nitrate control strategies would be easier in practice than BSNLR control to polish secondary effluent. Alkaline pH values could realize successful nitrite accumulation without residual nitrate, and further intensify the accumulation under increased residual nitrate levels. The nitrate level was positively correlated with the nitrite accumulation efficiency. At pH 8.5 and nitrate concentration of 1.0 ± 0.8 mg N L−1, sulfur-driven denitratation could successfully maintain nitrite accumulation of 6.4 ± 1.0 mg NO2−-N L−1, ideally for the downstream anammox in case of residual ammonium levels of around 5 mg N L−1. Since Thiobacillus members play a key role in managing nitrite accumulation, their abundance should be guaranteed in the practical application.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 7
DOI: 10.1016/J.JWPE.2023.104402
|
|
“Pentagonal monolayer crystals of carbon, boron nitride, and silver azide”. Yagmurcukardes M, Sahin H, Kang J, Torun E, Peeters FM, Senger RT, Journal of applied physics 118, 104303 (2015). http://doi.org/10.1063/1.4930086
Abstract: In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 79
DOI: 10.1063/1.4930086
|
|
“Polaron effects in electron channels on a helium film”. Farias GA, Costa Filho RN, Peeters FM, Studart N, Physical review : B : condensed matter and materials physics 64, 104301 (2001). http://doi.org/10.1103/PhysRevB.64.104301
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 2
DOI: 10.1103/PhysRevB.64.104301
|
|
“Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer : insights from DFT calculations”. Ozdemir I, Arkin H, Milošević, MV, V Barth J, Aktuerk E, Surfaces and interfaces 46, 104169 (2024). http://doi.org/10.1016/J.SURFIN.2024.104169
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.2
DOI: 10.1016/J.SURFIN.2024.104169
|
|
“Thermal properties of fluorinated graphene”. Singh SK, Srinivasan SG, Neek-Amal M, Costamagna S, van Duin ACT, Peeters FM, Physical review : B : condensed matter and materials physics 87, 104114 (2013). http://doi.org/10.1103/PhysRevB.87.104114
Abstract: Large-scale atomistic simulations using the reactive force field approach are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A set of parameters for the reactive force field potential optimized to reproduce key quantum mechanical properties of relevant carbon-fluorine cluster systems are presented. Molecular dynamics simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene, graphane and a sheet of boron nitride. The mean square value of the height fluctuations < h(2)> and the height-height correlation function H(q) for different system sizes and temperatures show that FG is an unrippled system in contrast to the thermal rippling behavior of graphene. The effective Young's modulus of a flake of fluorinated graphene is obtained to be 273 N/m and 250 N/m for a flake of FG under uniaxial strain along armchair and zigzag directions, respectively. DOI: 10.1103/PhysRevB.87.104114
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 80
DOI: 10.1103/PhysRevB.87.104114
|
|
“Defect-induced faceted blue phosphorene nanotubes”. Aierken Y, Leenaerts O, Peeters FM, Physical review : B : condensed matter and materials physics 92, 104104 (2015). http://doi.org/10.1103/PhysRevB.92.104104
Abstract: The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 24
DOI: 10.1103/PhysRevB.92.104104
|
|
“Charged vacancy in graphene : interplay between Landau levels and atomic collapse resonances”. Wang J, Zhao W-S, Hu Y, Filho RNC, Peeters FM, Physical review B 109, 104103 (2024). http://doi.org/10.1103/PHYSREVB.109.104103
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
DOI: 10.1103/PHYSREVB.109.104103
|
|
“Effect of plasma-induced oxidative stress on the glycolysis pathway of Escherichia coli”. Ranjbar S, Shahmansouri M, Attri P, Bogaerts A, Computers In Biology And Medicine 127, 104064 (2020). http://doi.org/10.1016/j.compbiomed.2020.104064
Abstract: Antibiotic resistance is one of the world’s most urgent public health problems. Due to its antibacterial properties, cold atmospheric plasma (CAP) may serve as an alternative method to antibiotics. It is claimed that oxidative stress caused by CAP is the main reason of bacteria inactivation. In this work, we computationally investigated the effect of plasma-induced oxidation on various glycolysis metabolites, by monitoring the production of the biomass. We observed that in addition to the significant reduction in biomass production, the rate of some reactions has increased. These reactions produce anti-oxidant products, showing the bacterial defense mechanism to escape the oxidative damage. Nevertheless, the simulations show that the plasma-induced oxidation effect is much stronger than the defense mechanism, causing killing of the bacteria.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.7
DOI: 10.1016/j.compbiomed.2020.104064
|
|
“Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications”. Seyedmohammadzadeh M, Sevik C, Guelseren O, Physical review materials 6, 104004 (2022). http://doi.org/10.1103/PHYSREVMATERIALS.6.104004
Abstract: Two-dimensional heterostructures are an emerging class of materials for novel applications because of extensive engineering potential by tailoring intriguing properties of different layers as well as the ones arising from their interface. A systematic investigation of mechanical, electronic, and optical properties of possible heterostructures formed by bilayer structures graphenelike ZnO and MgO monolayers is presented. Different functionality of each layer makes these heterostructures very appealing for device applications. ZnO layer is convenient for electron transport in these structures, while MgO layer improves electron collection. At the outset, all of the four possible stacking configurations across the heterostructure are mechanically stable. In addition, stability analysis using phonon dispersion reveals that the AB stacking formed by placing the Mg atom on top of the O atom of the ZnO layer is also dynamically stable at zero temperature. Henceforth, we have investigated the optical properties of these stable heterostructures by applying many-body perturbation theory within the framework of GW approximation and solving the Bethe-Salpeter equation. It is demonstrated that strong excitonic effects reduce the optical band gap to the visible light spectrum range. These results show that this new two-dimensional form of ZnO/MgO heterostructures open an avenue for novel optoelectronic device applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.6.104004
|
|
“Guidelines for passive control of traffic-related air pollution in street canyons : an overview for urban planning”. Voordeckers D, Lauriks T, Denys S, Billen P, Tytgat T, Van Acker M, Landscape And Urban Planning 207, 103980 (2021). http://doi.org/10.1016/J.LANDURBPLAN.2020.103980
Abstract: Recent studies indicate the necessity of addressing traffic-related air pollution in urban environments, as street canyons are known for their lack of natural ventilation and increased pollution levels. To address this issue, numerous studies have been conducted on different aspects (e.g. aspect ratio, orientation and height variation) and their impact on ventilation and pollution dispersion/dilution performance in street canyons. Despite the numerous studies, the information remains fragmented and the results and applications are fairly unknown in urban planning. Broad review studies on numerous street canyon aspects are also quite scarce. In this study, over 200 studies were collected and reviewed across various parameters and on different configuration levels (street canyon configuration / building configuration / in-canyon configuration). Hereby, the study aims to give a comprehensive overview and to formulate spatial guidelines to improve the application of the reviewed studies for the purpose of urban planning. In total, 19 general guidelines were formulated, and an implementation strategy for the purpose of urban planning was developed. Despite the usability of these guidelines for urban planning, a high number of limitations and variabilities were detected. The broad literature review also revealed knowledge gaps, indicating the potentials for further research.
Keywords: A1 Journal article; Economics; Law; Engineering sciences. Technology; Art; Energy and Materials in Infrastructure and Buildings (EMIB); Research Group for Urban Development; Sustainable Energy, Air and Water Technology (DuEL); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Impact Factor: 4.563
DOI: 10.1016/J.LANDURBPLAN.2020.103980
|
|
“Exploring the effects of graphene and temperature in reducing electron beam damage: A TEM and electron diffraction-based quantitative study on Lead Phthalocyanine (PbPc) crystals”. Jain N, Hao Y, Parekh U, Kaltenegger M, Pedrazo-Tardajos A, Lazzaroni R, Resel R, Geerts YH, Bals S, Van Aert S, Micron 169, 103444 (2023). http://doi.org/10.1016/j.micron.2023.103444
Abstract: High-resolution transmission electron microscopy (TEM) of organic crystals, such as Lead Phthalocyanine (PbPc), is very challenging since these materials are prone to electron beam damage leading to the breakdown of the crystal structure during investigation. Quantification of the damage is imperative to enable high-resolution imaging of PbPc crystals with minimum structural changes. In this work, we performed a detailed electron diffraction study to quantitatively measure degradation of PbPc crystals upon electron beam irradiation. Our study is based on the quantification of the fading intensity of the spots in the electron diffraction patterns. At various incident dose rates (e/Å2/s) and acceleration voltages, we experimentally extracted the decay rate (1/s), which directly correlates with the rate of beam damage. In this manner, a value for the critical dose (e/Å2) could be determined, which can be used as a measure to quantify beam damage. Using the same methodology, we explored the influence of cryogenic temperatures, graphene TEM substrates, and graphene encapsulation in prolonging the lifetime of the PbPc crystal structure during TEM investigation. The knowledge obtained by diffraction experiments is then translated to real space high-resolution TEM imaging of PbPc.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.4
Times cited: 1
DOI: 10.1016/j.micron.2023.103444
|
|
“Influence of information provided at the moment of a fire alarm on the choice of exit”. Peeters M, Compernolle T, Van Passel S, Fire Safety Journal 117, 103221 (2020). http://doi.org/10.1016/J.FIRESAF.2020.103221
Abstract: The data generated in buildings are used for all types of purposes. The quality of information used in assisting people to escape an emergency situation is of importance. In practice today, none of the data-generating systems that aid in the escape from emergency situations is validated on a regular basis. This study is based on the smart building concept. The rationale behind this concept is to provide information about a building and the usage of that building at each moment in time. An experiment was conducted to measure the impact of different types of information on participants' choice of exit, exit time and distance travelled. Seven identical floors of one building were used with different setups to see if the choice of exit is influenced by the type of information provided at the moment of an alarm. It was found that the information does have a significant impact on the choice of exit, escape speed and distance travelled. Furthermore, it was shown that false information can increase the time it takes to leave the building and the distance travelled, impacting the survival rate. The more imperative information is visualised, the stronger its influence is on the choices made.
Keywords: A1 Journal article; Economics; Engineering Management (ENM); Center for Oncological Research (CORE)
Impact Factor: 3.1
DOI: 10.1016/J.FIRESAF.2020.103221
|