“Advances in Plasma Oncology toward Clinical Translation”. Lin A, Stapelmann K, Bogaerts A, Cancers 12, 3283 (2020). http://doi.org/10.3390/cancers12113283
Abstract: This Special Issue on “Advances in Plasma Oncology Toward Clinical Translation” aims to bring together cutting-edge research papers within the field in the context of clinical translation and application [...]
Keywords: Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.3390/cancers12113283
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“Critical Evaluation of the Interaction of Reactive Oxygen and Nitrogen Species with Blood to Inform the Clinical Translation of Nonthermal Plasma Therapy”. Lin A, Biscop E, Breen C, Butler SJ, Smits E, Bogaerts A, Jakovljevic V, Oxidative Medicine And Cellular Longevity 2020, 1 (2020). http://doi.org/10.1155/2020/9750206
Abstract: Non-thermal plasma (NTP), an ionized gas generated at ambient pressure and temperature, has been an emerging technology for medical applications. Through controlled delivery of reactive oxygen and nitrogen species (ROS/RNS), NTP can elicit hormetic cellular responses, thus stimulating broad therapeutic effects. To enable clinical translation of the promising preclinical research into NTP therapy, a deeper understanding of NTP interactions with clinical substrates is profoundly needed. Since NTP-generated ROS/RNS will inevitably interact with blood in several clinical contexts, understanding their stability in this system is crucial. In this study, two medically relevant NTP delivery modalities were used to assess the stability of NTP-generated ROS/RNS in three aqueous solutions with increasing organic complexities: phosphate-buffered saline (PBS), blood plasma (BP), and processed whole blood. NTP-generated RNS collectively (NO2−, ONOO−), H2O2, and ONOO− exclusively were analyzed over time. We demonstrated that NTP-generated RNS and H2O2 were stable in PBS but scavenged by different components of the blood. While RNS remained stable in BP after initial scavenging effects, it was completely reduced in processed whole blood. On the other hand, H2O2 was completely scavenged in both liquids over time. Our previously developed luminescent probe europium(III) was used for precision measurement of ONOO− concentration. NTP-generated ONOO− was detected in all three liquids for up to at least 30 seconds, thus highlighting its therapeutic potential. Based on our results, we discussed the necessary considerations to choose the most optimal NTP modality for delivery of ROS/RNS to and via blood in the clinical context.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
Impact Factor: 4.593
DOI: 10.1155/2020/9750206
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“Investigation of voltage effect on reaction mechanisms in capacitively coupled N-2 discharges”. Liang Y-S, Liu Y-X, Zhang Y-R, Wang Y-N, Journal Of Applied Physics 127, 133301 (2020). http://doi.org/10.1063/1.5143821
Abstract: A systematic investigation of voltage effect on the plasma parameters, especially the species densities and chemical reaction mechanisms, in the capacitive N-2 discharges is performed by employing a two-dimensional self-consistent fluid model. The validity of the numerical model is first demonstrated by the qualitative agreement of the calculated and experimental results. Then, the densities, production mechanisms, and loss mechanisms of species from simulation are examined at various voltages. It is found that all the species densities increase monotonically with the voltage, whereas their spatial profiles at lower voltages are quite different from those at higher voltages. The electrons and Nthorn 2 ions are mainly generated by the electron impact ionization of N-2 gas, while the Nthorn ions, whose density is one or two orders of magnitude lower, are mostly formed by the ionization of N atoms. The electron impact dissociation of N-2 gas dominates the generation of N atoms, which are mostly destroyed for the Nthorn ion production. As for the excited N-2 levels, the level conversion processes play a very important role in their production and depletion mechanisms, except for the electron impact excitation of the ground state N-2 molecules. Published under license by AIP Publishing.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.2
DOI: 10.1063/1.5143821
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“Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system”. Li QN, Xu W, Xiao YM, Ding L, Van Duppen B, Peeters FM, Journal Of Applied Physics 128, 155707 (2020). http://doi.org/10.1063/5.0022669
Abstract: We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
Times cited: 1
DOI: 10.1063/5.0022669
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“Single-layer Janus black arsenic-phosphorus (b-AsP): optical dichroism, anisotropic vibrational, thermal, and elastic properties”. Li LL, Bacaksiz C, Nakhaee M, Pentcheva R, Peeters FM, Yagmurcukardes M, Physical Review B 101, 134102 (2020). http://doi.org/10.1103/PHYSREVB.101.134102
Abstract: By using density functional theory (DFT) calculations, we predict a puckered, dynamically stable Janus single-layer black arsenic-phosphorus (b-AsP), which is composed of two different atomic sublayers, arsenic and phosphorus atoms. The calculated phonon spectrum reveals that Janus single-layer b-AsP is dynamically stable with either pure or coupled optical phonon branches arising from As and P atoms. The calculated Raman spectrum indicates that due to the relatively strong P-P bonds, As atoms have no contribution to the highfrequency optical vibrations. In addition, the orientation-dependent isovolume heat capacity reveals anisotropic contributions of LA and TA phonon branches to the low-temperature thermal properties. Unlike pristine single layers of b-As and b-P, Janus single-layer b-AsP exhibits additional out-of-plane asymmetry which leads to important consequences for its electronic, optical, and elastic properties. In contrast to single-layer b-As, Janus single-layer b-AsP is found to possess a direct band gap dominated by the P atoms. Moreover, real and imaginary parts of the dynamical dielectric function, including excitonic effects, reveal the highly anisotropic optical feature of the Janus single-layer. A tight-binding (TB) model is also presented for Janus single-layer b-AsP, and it is shown that, with up to seven nearest hoppings, the TB model reproduces well the DFT band structure in the low-energy region around the band gap. This TB model can be used in combination with the Green's function approach to study, e.g., quantum transport in finite systems based on Janus single-layer b-AsP. Furthermore, the linear-elastic properties of Janus single-layer b-AsP are investigated, and the orientation-dependent in-plane stiffness and Poisson ratio are calculated. It is found that the Janus single layer exhibits strong in-plane anisotropy in its Poisson ratio much larger than that of single-layer b-P. This Janus single layer is relevant for promising applications in optical dichroism and anisotropic nanoelasticity.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 39
DOI: 10.1103/PHYSREVB.101.134102
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“Monolayer 1T-LaN₂, : Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number”. Li L, Kong X, Chen X, Li J, Sanyal B, Peeters FM, Applied Physics Letters 117, 143101 (2020). http://doi.org/10.1063/5.0023531
Abstract: Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin-orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C=3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4
Times cited: 19
DOI: 10.1063/5.0023531
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“Impact of carrier on ammonia and organics removal from zero-discharge marine recirculating aquaculture system with sequencing batch biofilm reactor (SBBR)”. Li J, Zhu W, Dong H, Yang Z, Zhang P, Qiang Z, Environmental Science And Pollution Research 27, 34614 (2020). http://doi.org/10.1007/S11356-019-04887-8
Abstract: Marine recirculating aquaculture system (MRAS) is an effective technology that provides sustainable farming of food fish globally. However, dissolved organics material (chemical oxygen demand, COD) and especially ammonia are produced from uneaten feed and metabolic wastes of fish. To purify the MRAS water, this study adopted a sequencing biofilm batch reactor (SBBR) and comparatively investigated the performances of four different carriers on ammonia and COD removal. Results indicated that the NH4+-N removal rates were 0.045 +/- 0.05, 0.065 +/- 0.008, 0.089 +/- 0.005, and 0.093 +/- 0.003 kg/(m(3)center dot d), and the COD removal rates were 0.019 +/- 0.010, 0.213 +/- 0.010, 0.255 +/- 0.015, and 0.322 +/- 0.010 kg/(m(3)center dot d) in the SBBRs packed with porous plastic, bamboo ring, maifan stone, and ceramsite carriers, respectively. Among the four carriers, ceramsite exhibited the best performance for both NH4+-N (80%) and COD (33%) removal after the SBBR reached the steady-state operation conditions. For all carriers studied, the NH4+-N removal kinetics could be well simulated by the first-order model, and the NH4+-N and COD removal rates were logarithmically correlated with the carrier's specific surface area. Due to its high ammonia removal, stable performance and easy operation, the ceramsite-packed SBBR is feasible for MRAS water treatment.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 5.8
Times cited: 1
DOI: 10.1007/S11356-019-04887-8
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“Secondary-Phase-Assisted Grain Boundary Migration in CuInSe2”. Li C, Sanli ES, Barragan-Yani D, Stange H, Heinemann M-D, Greiner D, Sigle W, Mainz R, Albe K, Abou-Ras D, van Aken P A, Physical Review Letters 124, 095702 (2020). http://doi.org/10.1103/PhysRevLett.124.095702
Abstract: Significant structural evolution occurs during the deposition of CuInSe2 solar materials when the Cu content increases. We use in situ heating in a scanning transmission electron microscope to directly observe how grain boundaries migrate during heating, causing nondefected grains to consume highly defected grains. Cu substitutes for In in the near grain boundary regions, turning them into a Cu-Se phase topotactic with the CuInSe2 grain interiors. Together with density functional theory and molecular dynamics calculations, we reveal how this Cu-Se phase makes the grain boundaries highly mobile.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 8.6
DOI: 10.1103/PhysRevLett.124.095702
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“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
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“Electroactivity of superoxide anion in aqueous phosphate buffers analyzed with platinized microelectrodes”. Lefrancois P, Girard-Sahun F, Badets V, Clement F, Arbault S, Electroanalysis (2020). http://doi.org/10.1002/ELAN.202060456
Abstract: The reactivity of platinized ultramicroelectrodes (Pt-black UMEs) towards superoxide anion O-2(.-), an unstable Reactive Oxygen Species (ROS), and its relatives, H2O2 and O-2, was studied. Voltammetric studies in PBS demonstrate that Pt-black UMEs provide: i) a well-resolved reversible redox signature for O-2(.-) detected in both alkaline and physiological buffers (pH 12 and 7.4); ii) irreversible oxidation and reduction waves for H2O2 at pH 7.4. The oxygen reduction reaction (ORR) at Pt-black surfaces solely yields H2O2 (2 electrons/2 H+) at physiological pH. Consequently, Pt-black UMEs allow to sense different ROS including superoxide anion for future biomedical or physico-chemical investigations.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3
DOI: 10.1002/ELAN.202060456
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“Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets”. Leemans J, Singh S, Li C, Ten Brinck S, Bals S, Infante I, Moreels I, Hens Z, Journal Of Physical Chemistry Letters 11, 3339 (2020). http://doi.org/10.1021/acs.jpclett.0c00870
Abstract: We address the relation between surface chemistry and optoelectronic properties in semiconductor nanocrystals using core/crown CdSe/CdS nanoplatelets passivated by cadmium oleate (Cd(Ol)2) as model systems. We show that addition of butylamine to a nanoplatelet (NPL) dispersion maximally displaces ∼40% of the original Cd(Ol)2 capping. On the basis of density functional theory simulations, we argue that this behavior reflects the preferential displacement of Cd(Ol)2 from (near)-edge surface sites. Opposite from CdSe core NPLs, core/crown NPL dispersions can retain 45% of their initial photoluminescence efficiency after ligand displacement, while radiative exciton recombination keeps dominating the luminescent decay. Using electron microscopy observations, we assign this robust photoluminescence to NPLs with a complete CdS crown, which prevents charge carrier trapping in the near-edge surface sites created by ligand displacement. We conclude that Z-type ligands such as cadmium carboxylates can provide full electronic passivation of (100) facets yet are prone to displacement from (near)-edge surface sites.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.7
Times cited: 24
DOI: 10.1021/acs.jpclett.0c00870
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“Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃, interfaces”. Lebedev N, Stehno M, Rana A, Gauquelin N, Verbeeck J, Brinkman A, Aarts J, Journal Of Physics-Condensed Matter 33, 055001 (2020). http://doi.org/10.1088/1361-648X/ABC102
Abstract: We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.7
Times cited: 1
DOI: 10.1088/1361-648X/ABC102
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“Magnetic field induced vortices in graphene quantum dots”. Lavor IR, da Costa DR, Chaves A, Farias GA, Macedo R, Peeters FM, Journal Of Physics-Condensed Matter 32, 155501 (2020). http://doi.org/10.1088/1361-648X/AB6463
Abstract: The energy spectrum and local current patterns in graphene quantum dots (QD) are investigated for different geometries in the presence of an external perpendicular magnetic field. Our results demonstrate that, for specific geometries and edge configurations, the QD exhibits vortex and anti-vortex patterns in the local current density, in close analogy to the vortex patterns observed in the probability density current of semiconductor QD, as well as in the order parameter of mesoscopic superconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 5
DOI: 10.1088/1361-648X/AB6463
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“Economic performance of pyrolysis of mixed plastic waste: Open-loop versus closed-loop recycling”. Larrain M, Van Passel S, Thomassen G, Kresovic U, Alderweireldt N, Moerman E, Billen P, Journal Of Cleaner Production , 122442 (2020). http://doi.org/10.1016/j.jclepro.2020.122442
Abstract: In recent decades new recycling technologies for mixed plastic waste have emerged. In pyrolysis, the polymer chains are thermally broken (pyrolyzed) to obtain hydrocarbon materials of different molecular weights such as naphtha, oil or waxes, whose yields can be controlled by varying the reaction parameters. Naphtha represents a closed-loop recycling process as it is a feedstock for (poly)olefins; while the co-production of waxes, having several applications in e.g. the construction industry, exemplifies an open-loop recycling process. This paper compares the economic performance of the pyrolysis of mixed polyolefin waste in a closed-loop and open-loop scheme, including a probabilistic approach to the most important variables. From an economic perspective, open-loop pyrolysis as presented outperforms closed-loop recycling, due to the high prices of wax. However, the results present a high dispersion caused by the volatility of the prices of crude oil and its derivates. Considering the current oil price projections, our case study analysis showed that for open-loop recycling there is a future probability of almost a 98 % of observing positive results and around 57 % of probability in the case of closed-loop recycling, under the assumptions made. Yet, in a future scenario where decarbonized electricity would decrease oil prices, the probability of a positive outcome reduces to 57 % for the open-loop case and to less than 8 % in the case of closed-loop recycling. To make these pathways attractive to investors, the nameplate capacity should be at least 70 kt/year for open-loop recycling and 115 kt/year for closed-loop recycling. A 120 kt/year plant should operate minimally at 80 % of its capacity for open-loop recycling, while closed-loop recycling would demand running close to maximum capacity. Security of feedstock supply therefore is required.
Keywords: A1 Journal Article; Engineering Management (ENM) ;
Impact Factor: 11.1
DOI: 10.1016/j.jclepro.2020.122442
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“Economic performance of pyrolysis of mixed plastic waste: Open-loop versus closed-loop recycling”. Larrain M, Van Passel S, Thomassen G, Kresovic U, Alderweireldt N, Moerman E, Billen P, Journal Of Cleaner Production , 122442 (2020). http://doi.org/10.1016/j.jclepro.2020.122442
Abstract: In recent decades new recycling technologies for mixed plastic waste have emerged. In pyrolysis, the polymer chains are thermally broken (pyrolyzed) to obtain hydrocarbon materials of different molecular weights such as naphtha, oil or waxes, whose yields can be controlled by varying the reaction parameters. Naphtha represents a closed-loop recycling process as it is a feedstock for (poly)olefins; while the co-production of waxes, having several applications in e.g. the construction industry, exemplifies an open-loop recycling process. This paper compares the economic performance of the pyrolysis of mixed polyolefin waste in a closed-loop and open-loop scheme, including a probabilistic approach to the most important variables. From an economic perspective, open-loop pyrolysis as presented outperforms closed-loop recycling, due to the high prices of wax. However, the results present a high dispersion caused by the volatility of the prices of crude oil and its derivates. Considering the current oil price projections, our case study analysis showed that for open-loop recycling there is a future probability of almost a 98 % of observing positive results and around 57 % of probability in the case of closed-loop recycling, under the assumptions made. Yet, in a future scenario where decarbonized electricity would decrease oil prices, the probability of a positive outcome reduces to 57 % for the open-loop case and to less than 8 % in the case of closed-loop recycling. To make these pathways attractive to investors, the nameplate capacity should be at least 70 kt/year for open-loop recycling and 115 kt/year for closed-loop recycling. A 120 kt/year plant should operate minimally at 80 % of its capacity for open-loop recycling, while closed-loop recycling would demand running close to maximum capacity. Security of feedstock supply therefore is required.
Keywords: A1 Journal Article; Engineering Management (ENM) ;
Impact Factor: 11.1
DOI: 10.1016/j.jclepro.2020.122442
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“Viscosity measurement and correlation of unloaded and CO₂-loaded aqueous solutions of N-methyldiethanolamine + 2-amino-2-methyl-1-propanol”. Kummamuru NB, Eimer DA, Idris Z, Journal Of Chemical And Engineering Data 65, 3072 (2020). http://doi.org/10.1021/ACS.JCED.0C00088
Abstract: This work contributes to new and complementary experimental viscosity data for blended amine mixtures of aqueous N-methyldiethanolamine + 2-amino-2-methyl-1-propanol (MDEA + AMP) solutions with and without CO2 at different temperatures and mass fractions. For the unloaded MDEA + AMP solutions, measurements were conducted with total amine mass fractions ranging from 0.30 to 0.60. In the case of CO2-loaded aqueous MDEA + AMP solutions, experiments were performed at CO2 loadings ranging from 0.11 to 0.80. Proposed correlations were used to represent viscosity at the unloaded and CO2-loaded solutions within experimental uncertainty.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 2.6
DOI: 10.1021/ACS.JCED.0C00088
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“Modeling the physicochemical properties of natural deep eutectic solvents : a review”. Kovács A, Billen P, Cornet I, Wijnants M, Neyts EC, Chemsuschem 13, 3789 (2020). http://doi.org/10.1002/CSSC.202000286
Abstract: Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions.
Keywords: A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE)
Impact Factor: 8.4
DOI: 10.1002/CSSC.202000286
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“The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX₂, (X=Cl, Br, I) monolayers”. Kong X, Li L, Liang L, Peeters FM, Liu X-J, Applied Physics Letters 116, 192404 (2020). http://doi.org/10.1063/5.0006446
Abstract: Using Floquet-Bloch theory, we propose to realize chiral topological phases in two-dimensional (2D) hexagonal FeX2 (X=Cl, Br, I) monolayers under irradiation of circularly polarized light. Such 2D FeX2 monolayers are predicted to be dynamically stable and exhibit both ferromagnetic and semiconducting properties. To capture the full topological physics of the magnetic semiconductor under periodic driving, we adopt ab initio Wannier-based tight-binding methods for the Floquet-Bloch bands, with the light-induced bandgap closings and openings being obtained as the light field strength increases. The calculations of slabs with open boundaries show the existence of chiral edge states. Interestingly, the topological transitions with branches of chiral edge states changing from zero to one and from one to two by tuning the light amplitude are obtained, showing that the topological Floquet phase of high Chern number can be induced in the present Floquet-Bloch systems. Published under license by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4
Times cited: 18
DOI: 10.1063/5.0006446
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“Modeling the CO2 dissociation in pulsed atmospheric-pressure discharge”. Kolev S, Paunska T, Trenchev G, Bogaerts A, Technologies , 012007 (2020). http://doi.org/10.1088/1742-6596/1492/1/012007
Abstract: CO2 dissociation and its subsequent conversion into added-value chemicals is a promising strategy for recycling CO2 gas into reusable products. One of the possible methods is direct plasma-induced dissociation. In this work we study the efficiency of CO2 dissociation in pulsed atmospheric-pressure gas discharge between two conducting electrodes by a 0-D numerical plasma model. The purpose of the study is to provide results on the optimal conditions of CO2 conversion with respect to the energy efficiency and dissociation by varying the maximum power density value and the pulse length. The power density is directly related to the discharge current and the reduced electric field in the discharge. We consider pulse lengths in the range from hundreds of nanosecond up to milliseconds. The results obtained show that the dissociation degree and energy efficiency are sensitive to the pulse length (duration) and the power density, so that a considerable improvement of the discharge performance can be achieved by fine-tuning these parameters. The study is intended to provide guidance in designing an experimental set-up and a power supply with the characteristics necessary to achieve optimal conversion.
Keywords: P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.1088/1742-6596/1492/1/012007
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“Urban heat stress mitigation potential of green walls: A review”. Koch K, Ysebaert T, Denys S, Samson R, Urban Forestry &, Urban Greening 55, 126843 (2020). http://doi.org/10.1016/J.UFUG.2020.126843
Abstract: Cities with resilience to climate change appear to be a vision of the future, but are inevitable to ensure the quality of life for citizens and to avoid an increase in civilian mortality. Urban green infrastructure (UGI), with the focus on vertical green, poses a beneficial mitigation and adaptation strategy for challenges such as climate change through cooling effects on building and street level. This review article explores recent literature regarding this considerable topic and investigates how green walls can be applied to mitigate this problem. Summary tables (see additional information) and figures are presented that can be used by policy makers and researchers to make informed decisions when installing green walls in built-up environments. At last, knowledge gaps are uncovered that need further investigation to exploit the benefits at its best.
Keywords: A1 Journal article; Engineering sciences. Technology; Art; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 6.4
DOI: 10.1016/J.UFUG.2020.126843
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“Experimental and computational aerodynamic characterisation of urban trees”. Koch K, Samson R, Denys S, Biosystems Engineering 190, 47 (2020). http://doi.org/10.1016/J.BIOSYSTEMSENG.2019.11.020
Abstract: The Darcy–Forchheimer method is used for modelling the airflow through vegetation. Seven tree and shrub species with contrasting leaf morphologies were installed in a wind tunnel to allow pressure loss measurements across the plant section. Aerodynamic parameters derived from this experiment were inserted into a COMSOL Multiphysics computational fluid dynamics model. The model was confirmed to be a good predictor for airflow through vegetation (R2 = 0.98), regardless of plant morphology. Moreover, supplementing these data with results from a previous study (which considered herbaceous species) revealed a pattern of pressure loss data, that was already been normalised for plant area density. Although we propose further research into kinetic energy transfer in vegetation, this study provides sufficient interesting information for further applications and modelling to describe and predict urban ecology.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 5.1
DOI: 10.1016/J.BIOSYSTEMSENG.2019.11.020
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“A demonstration of donor passivation through direct formation of V-As-i complexes in As-doped Ge1-XSnx”. Khanam A, Vohra A, Slotte J, Makkonen I, Loo R, Pourtois G, Vandervorst W, Journal Of Applied Physics 127, 195703 (2020). http://doi.org/10.1063/5.0003999
Abstract: Positron annihilation spectroscopy in the Doppler and coincidence Doppler mode was applied on Ge1 xSnx epitaxial layers, grown by chemical vapor deposition with different total As concentrations (1019-1021 cm3), high active As concentrations (1019 cm3), and similar Sn concentrations (5.9%-6.4%). Positron traps are identified as mono-vacancy complexes. Vacancy-As complexes, V-Asi, formed during the growth were studied to deepen the understanding of the electrical passivation of the Ge1 xSnx:As epilayers. Larger monovacancy complexes, V-Asi (i 2), are formed as the As doping increases. The total As concentration shows a significant impact on the saturation of the number of As atoms (i 1/4 4) around the vacancies in the sample epilayers. The presence of V-Asi complexes decreases the dopant activation in the Ge1 xSnx:As epilayers. Furthermore, the presence of Sn failed to hinder the formation of larger V-Asi complexes and thus failed to reduce the donor-deactivation.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.2
DOI: 10.1063/5.0003999
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“Photoelectrochemistry for measuring the photocatalytic activity of soluble photosensitizers”. Khan SU, Trashin SA, Korostei YS, Dubinina TV, Tomilova LG, Verbruggen SW, De Wael K, ChemPhotoChem 4, 300 (2020). http://doi.org/10.1002/CPTC.201900275
Abstract: We introduce a rapid method to test the photocatalytic activity of singlet‐oxygen‐producing photosensitizers using a batch cell, a LED laser and a conventional potentiostat. The strategy is based on coupling of photo‐oxidation of hydroquinone and simultaneous electrochemical reduction of its oxidized form at a carbon electrode in an organic solvent (methanol). This scheme gives an immediate response and avoids complications related to long‐term experiments such as oxidative photo‐degradation of photosensitizers and singlet oxygen traps by reactive oxygen species (ROS). Among the tested compounds, a fluoro‐substituted subphthalocyanine showed the highest photocurrent and singlet oxygen quantum yield (ΦΔ) in comparison to phenoxy‐ and tert‐butyl‐substituted analogues, whereas the lowest photocurrents and yields were observed for aggregated and dimeric phthalocyanine complexes. The method is useful for fast screening of the photosensitizing activity and represents the first example of one‐pot coupling of electrochemical and photocatalytic reactions in organic media.
Keywords: A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 3.7
Times cited: 1
DOI: 10.1002/CPTC.201900275
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“High-performance CO2-selective hybrid membranes by exploiting MOF-breathing effects”. Kertik A, Wee LH, Şentosun K, Navarro JAR, Bals S, Martens JA, Vankelecom IFJ, Acs Applied Materials &, Interfaces 12, 2952 (2020). http://doi.org/10.1021/ACSAMI.9B17820
Abstract: Conventional CO2 separation in the petrochemical industry via cryogenic distillation or amine-based absorber-stripper units is energy-intensive and environmentally unfriendly. Membrane-based gas separation technology, in contrast, has contributed significantly to the development of energy-efficient systems for processes such as natural gas purification. The implementation of commercial polymeric membranes in gas separation processes is restricted by their permeability-selectivity trade-off and by their insufficient thermal and chemical stability. Herein, we present the fabrication of a Matrimid-based membrane loaded with a breathing metal-organic framework (MOF) (NH2-MIL-53(Al)) which is capable of separating binary CO2/CH4 gas mixtures with high selectivities without sacrificing much of its CO2 permeabilities. NH2-MIL-53(Al) crystals were embedded in a polyimide (PI) matrix, and the mixed-matrix membranes (MMMs) were treated at elevated temperatures (up to 350 degrees C) in air to trigger PI cross-linking and to create PI-MOF bonds at the interface to effectively seal the grain boundary. Most importantly, the MOF transitions from its narrow-pore form to its large-pore form during this treatment, which allows the PI chains to partly penetrate the pores and cross-link with the amino functions at the pore mouth of the NH2-MIL-53(Al) and stabilizes the open-pore form of NH2-MIL-53(Al). This cross-linked MMM, with MOF pore entrances was made more selective by the anchored PI-chains and achieves outstanding CO2/CH4 selectivities. This approach provides significant advancement toward the design of selective MMMs with enhanced thermal and chemical stabilities which could also be applicable for other potential applications, such as separation of hydrocarbons (olefin/paraffin or isomers), pervaporation, and solvent-resistant nanofiltration.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 9.5
Times cited: 26
DOI: 10.1021/ACSAMI.9B17820
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“Electronically tunable quantum phase slips in voltage-biased superconducting rings as a base for phase-slip flux qubits”. Kenawy A, Magnus W, Milošević, MV, Sorée B, Superconductor Science &, Technology 33, 125002 (2020). http://doi.org/10.1088/1361-6668/ABB8EB
Abstract: Quantum phase slips represent a coherent mechanism to couple flux states of a superconducting loop. Since their first direct observation, there have been substantial developments in building charge-insensitive quantum phase-slip circuits. At the heart of these devices is a weak link, often a nanowire, interrupting a superconducting loop. Owing to the very small cross-sectional area of such a nanowire, quantum phase slip rates in the gigahertz range can be achieved. Instead, here we present the use of a bias voltage across a superconducting loop to electrostatically induce a weak link, thereby amplifying the rate of quantum phase slips without physically interrupting the loop. Our simulations reveal that the bias voltage modulates the free energy barrier between subsequent flux states in a very controllable fashion, providing a route towards a phase-slip flux qubit with a broadly tunable transition frequency.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.6
Times cited: 4
DOI: 10.1088/1361-6668/ABB8EB
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“Assessing atmospheric dry deposition via water-soluble ionic composition of roadside leaves”. Kardel F, Wuyts K, De Wael K, Samson R, Journal of environmental science and health : part A: toxic/hazardous substances and environmental engineering , 1 (2020). http://doi.org/10.1080/10934529.2020.1752589
Abstract: This study focuses on the water-soluble ion concentrations in the washing solution of leaves of different roadside tree species at three sites in Iran to estimate the ionic composition of the dry deposition of ambient air particulates. All considered water-soluble ion concentrations were significantly higher next to the roads with high traffic density compared to the reference site with low traffic density. The PCA results showed that Ca2+, Mg2+, and originated mainly from traffic activities and geological sources, and Na+, Cl-, K+ and F- from sea salts. In addition to sea salt, K+ and F- were also originated from anthropogenic sources i.e. industrial activities, biomass burning and fluorite mining. Moreover, the concentration of the water-soluble ions depended on species and site. C. lawsoniana had significantly higher ion concentrations in its leaf washing solution compared to L. japonicum and P. brutia which indicates C. lawsoniana is the most suitable species for accumulating of atmospheric dry deposition. From our results, it can be concluded that sites with similar traffic density can have different particle loads and water-soluble ion species, and that concentrations in leaf-washing solutions depend on site conditions and species-specific leaf surface characteristics.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1080/10934529.2020.1752589
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“Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials”. Karaaslan Y, Yapicioglu H, Sevik C, Physical Review Applied 13, 034027 (2020). http://doi.org/10.1103/PHYSREVAPPLIED.13.034027
Abstract: In this study, by means of classical molecular dynamics simulations, we investigate the thermal-transport properties of hexagonal single-layer, zinc-blend, and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the application and design of high-quality electronic devices. With this in mind, we generate fully transferable Tersoff-type empirical interatomic potential parameter sets by utilizing an optimization procedure based on particle-swarm optimization. The predicted thermal properties as well as the structural, mechanical, and vibrational properties of all materials are in very good agreement with existing experimental and first-principles data. The impact of isotopes on thermal transport is also investigated and between approximately 10 and 50% reduction in phonon thermal transport with random isotope distribution is observed in BN and GaN crystals. Our investigation distinctly shows that the generated parameter sets are fully transferable and very useful in exploring the thermal properties of systems containing these nitrides.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.6
DOI: 10.1103/PHYSREVAPPLIED.13.034027
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“Effect of ultra-fine fly ash on concrete performance and durability”. Kara De Maeijer P, Craeye B, Snellings R, Kazemi-Kamyab H, Loots M, Janssens K, Nuyts G, Construction And Building Materials 263, 120493 (2020). http://doi.org/10.1016/J.CONBUILDMAT.2020.120493
Abstract: In the present study ultra-fine fly ash as a novel by-product obtained by a dry and closed separation process was investigated as cement replacement in concrete. The impact of ultra-fine fly ash on material properties was investigated following an upscaling as an approach considering paste, mortar and concrete properties. Two types of cement, Portland cement (CEMI) and slag cement (CEMIII), two types of ultra-fly ashes, one with particle size d90< 9.3lm (FA1) and second with d90< 4.6lm (FA2) were used.At paste- and mortar- level, cement was replaced at 0%, 15%, 25%, 35% and 50% with FA1 and FA2. At concrete- level, cement was replaced at 0%, 15% and 25% with different ratios of FA1 and FA2. The results at paste- and mortar- level showed that an increased fineness of the fly ash (FA2) contributes to better workability of the mix. For CEMI, the compressive strength of concrete with FA2 at 25% cement replacement was already equal to the reference 0% replacement concrete at the age of 28 days. For CEMIII, the compressive strength of concrete mix with FA1 with 15% and FA2 with 25% cement replacements reached the reference concrete value at the age of 91 days. Regarding the durability, replacing cement with ultra-fine fly ash (FA2) had a positive influence on the resistivity, chloride migration coefficient and alkali-silica reaction (ASR), and a negative influence on the carbonation resistance.
Keywords: A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Energy and Materials in Infrastructure and Buildings (EMIB)
Impact Factor: 7.4
DOI: 10.1016/J.CONBUILDMAT.2020.120493
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“Misfit phase (BiSe)1.10NbSe2 as the origin of superconductivity in niobium-doped bismuth selenide”. Kamminga ME, Batuk M, Hadermann J, Clarke SJ, Communications Materials 1, 82 (2020). http://doi.org/10.1038/s43246-020-00085-z
Abstract: Topological superconductivity is of great contemporary interest and has been proposed in doped Bi<sub>2</sub>Se<sub>3</sub>, in which electron-donating atoms such as Cu, Sr or Nb have been intercalated into the Bi<sub>2</sub>Se<sub>3</sub>structure. For Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>, with<italic>T</italic><sub>c</sub> ~ 3 K, it is assumed in the literature that Nb is inserted in the van der Waals gap. However, in this work an alternative origin for the superconductivity in Nb-doped Bi<sub>2</sub>Se<sub>3</sub>is established. In contrast to previous reports, it is deduced that Nb intercalation in Bi<sub>2</sub>Se<sub>3</sub>does not take place. Instead, the superconducting behaviour in samples of nominal composition Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>results from the (BiSe)<sub>1.10</sub>NbSe<sub>2</sub>misfit phase that is present in the sample as an impurity phase for small<italic>x</italic>(0.01 ≤ <italic>x</italic> ≤ 0.10) and as a main phase for large<italic>x</italic>(<italic>x</italic> = 0.50). The structure of this misfit phase is studied in detail using a combination of X-ray diffraction and transmission electron microscopy techniques.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.1038/s43246-020-00085-z
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“Functionalization of single-layer TaS₂, and formation of ultrathin Janus structures”. Kahraman Z, Yagmurcukardes M, Sahin H, Journal Of Materials Research 35, 1397 (2020). http://doi.org/10.1557/JMR.2020.64
Abstract: Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 1
DOI: 10.1557/JMR.2020.64
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