“Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls”. Yusupov M, Neyts EC, Khalilov U, Snoeckx R, van Duin ACT, Bogaerts A, New journal of physics 14, 093043 (2012). http://doi.org/10.1088/1367-2630/14/9/093043
Abstract: In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. CO, CN and CC bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.786
Times cited: 47
DOI: 10.1088/1367-2630/14/9/093043
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“Development of photocatalytic efficient Ti-based nanotubes and nanoribbons by conventional and microwave assisted synthesis strategies”. Ribbens S, Meynen V, Van Tendeloo G, Ke X, Mertens M, Maes BUW, Cool P, Vansant EF, Microporous and mesoporous materials: zeolites, clays, carbons and related materials 114, 401 (2008). http://doi.org/10.1016/j.micromeso.2008.01.028
Abstract: Titanate nanotubes were prepared via a hydrothermal treatment of TiO2 powders (Riedel De Haen) in a basic solution. Morphology and structure of the prepared samples were characterized by high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED), XRD, FT-Raman spectroscopy, nitrogen sorption and DSC. The photocatalytic activity was evaluated by photocatalytic oxidation of rhodamine 6G. Trititanate nanotubes (TTNT) with inner pore diameters between 4 and 4.2 nm and surface areas up till 360 m(2)/g could be synthesized. The synthesis route was modified by introduction of a calcination step, by applying a lower hydrothermal temperature and microwave irradiation in order to increase the photocatalytic activity of the porous photoactive nanotubular materials. Calcination and a softer hydrothermal treatment led to the formation of anatase without affecting the surface area and nanotubular shape of the samples. In this way, the photocatalytic activity of the original trititanate nanotubes could be significantly increased. By making use of microwave assisted synthesis, the photocatalytic activity call also be increased due to the presence of anatase. However, by applying microwave synthesis, a different structure was obtained, nanoribbons (NR) instead of nanotubcs, resulting in a decrease in surface area and porosity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY)
Impact Factor: 3.615
Times cited: 47
DOI: 10.1016/j.micromeso.2008.01.028
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“Energy transfer in Eu3+ doped scheelites : use as thermographic phosphor”. Meert KW, Morozov VA, Abakumov AM, Hadermann J, Poelman D, Smet PF, Optics express 22, A961 (2014). http://doi.org/10.1364/OE.22.00A961
Abstract: In this paper the luminescence of the scheelite-based CaGd2(1-x)Eu2x(WO4)4 solid solutions is investigated as a function of the Eu content and temperature. All phosphors show intense red luminescence due to the 5D0 7F2 transition in Eu3+, along with other transitions from the 5D1 and 5D0 excited states. For high Eu3+ concentrations the intensity ratio of the emission originating from the 5D1 and 5D0 levels has a non-conventional temperature dependence, which could be explained by a phonon-assisted cross-relaxation process. It is demonstrated that this intensity ratio can be used as a measure of temperature with high spatial resolution, allowing the use of these scheelites as thermographic phosphor. The main disadvantage of many thermographic phosphors, a decreasing signal for increasing temperature, is absent.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.307
Times cited: 47
DOI: 10.1364/OE.22.00A961
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“New pathways for nanoparticle formation in acetylene dusty plasmas: a modelling investigation and comparison with experiments”. Mao M, Benedikt J, Consoli A, Bogaerts A, Journal of physics: D: applied physics 41 (2008). http://doi.org/10.1088/0022-3727/41/22/225201
Abstract: In this paper, the initial mechanisms of nanoparticle formation and growth in radiofrequency acetylene (C2H2) plasmas are investigated by means of a comprehensive self-consistent one-dimensional (1D) fluid model. This model is an extension of the 1D fluid model, developed earlier by De Bleecker et al. Based on the comparison of our previous results with available experimental data for acetylene plasmas in the literature, some new mechanisms for negative ion formation and growth are proposed. Possible routes are considered for the formation of larger (linear and branched) hydrocarbons C2nH2 (n = 3, 4, 5), which contribute to the generation of C2nH− anions (n = 3, 4, 5) due to dissociative electron attachment. Moreover, the vinylidene anion (H2CC−) and higher anions (n = 24) are found to be important plasma species.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 47
DOI: 10.1088/0022-3727/41/22/225201
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“Novel hybrid materials for gas sensing applications made of metal-decorated MWCNTs dispersed on nano-particle metal oxides”. Ionescu R, Espinosa EH, Leghrib R, Felten A, Pireaux J-J, Erni R, Van Tendeloo G, Bittencourt C, Canellas N, Llobet E, Sensors and actuators : B : chemical 131, 174 (2008). http://doi.org/10.1016/j.snb.2007.11.001
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.401
Times cited: 47
DOI: 10.1016/j.snb.2007.11.001
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“The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels”. Amini MN, Dixit H, Saniz R, Lamoen D, Partoens B, Physical chemistry, chemical physics 16, 2588 (2014). http://doi.org/10.1039/c3cp53926a
Abstract: ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 47
DOI: 10.1039/c3cp53926a
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“Pd-catalyzed decarboxylation of glutamic acid and pyroglutamic acid to bio-based 2-pyrrolidone”. De Schouwer F, Claes L, Claes N, Bals S, Degrève J, De Vos DE, Green chemistry : cutting-edge research for a greener sustainable future 17, 2263 (2015). http://doi.org/10.1039/c4gc02194k
Abstract: In order to recycle nitrogen from nitrogen-rich waste streams, particularly protein waste, we studied the decarboxylation of pyroglutamic acid and glutamic acid in a one-pot reaction to bio-based 2-pyrrolidone. After the screening of a wide range of supported Pd and Pt catalysts, 5 wt% Pd/Al2O3 displayed the highest yield (70%) and selectivity (81%) for the decarboxylation of pyroglutamic acid in water at 250 °C and under an inert atmosphere. Side products originate from consecutive reactions of 2-pyrrolidone; different reaction pathways are proposed to explain the presence of degradation products like propionic acid, γ-hydroxybutyric acid, γ-butyrolactone and methylamine. An extensive study of the reaction parameters was performed to check their influence on selectivity and conversion. This heterogeneous catalytic system was successfully extended to the conversion of glutamic acid.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.125
Times cited: 47
DOI: 10.1039/c4gc02194k
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“Phase separation and frustrated square lattice magnetism of Na1.5VOPO4F0.5”. Tsirlin AA, Nath R, Abakumov AM, Furukawa Y, Johnston DC, Hemmida M, Krug von Nidda H-A, Loidl A, Geibel C, Rosner H, Physical review : B : condensed matter and materials physics 84, 014429 (2011). http://doi.org/10.1103/PhysRevB.84.014429
Abstract: Crystal structure, electronic structure, and magnetic behavior of the spin-1/2 quantum magnet Na1.5VOPO4F0.5 are reported. The disorder of Na atoms leads to a sequence of structural phase transitions revealed by synchrotron x-ray powder diffraction and electron diffraction. The high-temperature second-order α↔β transition at 500 K is of the order-disorder type, whereas the low-temperature β↔γ+γ′ transition around 250 K is of the first order and leads to a phase separation toward the polymorphs with long-range (γ) and short-range (γ′) order of Na. Despite the complex structural changes, the magnetic behavior of Na1.5VOPO4F0.5 probed by magnetic susceptibility, heat capacity, and electron spin resonance measurements is well described by the regular frustrated square lattice model of the high-temperature α-polymorph. The averaged nearest-neighbor and next-nearest-neighbor couplings are J̅ 1≃−3.7 K and J̅ 2≃6.6 K, respectively. Nuclear magnetic resonance further reveals the long-range ordering at TN=2.6 K in low magnetic fields. Although the experimental data are consistent with the simplified square-lattice description, band structure calculations suggest that the ordering of Na atoms introduces a large number of inequivalent exchange couplings that split the square lattice into plaquettes. Additionally, the direct connection between the vanadium polyhedra induces an unusually strong interlayer coupling having effect on the transition entropy and the transition anomaly in the specific heat. Peculiar features of the low-temperature crystal structure and the relation to isostructural materials suggest Na1.5VOPO4F0.5 as a parent compound for the experimental study of tetramerized square lattices as well as frustrated square lattices with different values of spin.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 47
DOI: 10.1103/PhysRevB.84.014429
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“Structural and magnetic properties of the colossal magnetoresistance perovskite La0.85Ca0.15MnO3”. Lobanov MV, Balagurov AM, Pomjakushin VJ, Fischer P, Gutmann M, Abakumov AM, D'yachenko OG, Antipov EV, Lebedev OI, Van Tendeloo G, Physical review : B : condensed matter and materials physics 61, 8941 (2000). http://doi.org/10.1103/PhysRevB.61.8941
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 47
DOI: 10.1103/PhysRevB.61.8941
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“Surfactant effects on the structural and magnetic properties of iron oxide nanoparticles”. Filippousi M, Angelakeris M, Katsikini M, Paloura E, Efthimiopoulos I, Wang Y, Zamboulis D, Van Tendeloo G, The journal of physical chemistry: C : nanomaterials and interfaces 118, 16209 (2014). http://doi.org/10.1021/jp5037266
Abstract: Iron oxide nanoparticles were prepared using the simplest and most efficient chemical route, the coprecipitation, in the absence and the presence of three different and widely used surfactants. The purpose of this study is to investigate the possible influence of the different surfactants on the structure and therefore on the magnetic properties of the iron oxide nanoparticles. Thus, different techniques were employed in order to elucidate the composition and structure of the magnetic iron oxide nanoparticles. By combining transmission electron microscopy with X-ray powder diffraction and X-ray absorption fine structure measurements, we were able to determine and confirm the crystal structure of the constituent iron oxides. The magnetic properties were investigated by measuring the hysteresis loops where the surfactant influence on their collective magnetic behavior and subsequent AC magnetic hyperthermia response is apparent. The results indicate that the produced iron oxide nanoparticles may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field, which is sufficient to provoke damage to the cancer cells.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 47
DOI: 10.1021/jp5037266
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“Theory of the elastic constants of graphite and graphene”. Michel KH, Verberck B, Physica status solidi: B: basic research 245, 2177 (2008). http://doi.org/10.1002/pssb.200879604
Abstract: Born's long wave method is used to study the elastic properties of graphite and graphene. Starting from an empirical force constant model derived from full inplane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)] we calculate the tension coefficients of graphene. Extending the model by interplanar interactions, we calculate the elastic constants of graphite. The agreement of our theoretical values with inelastic x-ray scattering results on elastic constants of graphite [Bosak et al., Phys. Rev. B 75, 153408 (2007)] is very satisfactory.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.674
Times cited: 47
DOI: 10.1002/pssb.200879604
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“Valley filtering using electrostatic potentials in bilayer graphene”. da Costa DR, Chaves A, Sena SHR, Farias GA, Peeters FM, Physical review : B : condensed matter and materials physics 92, 045417 (2015). http://doi.org/10.1103/PhysRevB.92.045417
Abstract: Propagation of an electron wave packet through a quantum point contact (QPC) defined by electrostatic gates in bilayer graphene is investigated. The gates provide a bias between the layers, in order to produce an energy gap. If the gates on both sides of the contact produce the same bias, steps in the electron transmission probability are observed, as in the usual QPC. However, if the bias is inverted on one of the sides of the QPC, only electrons belonging to one of the Dirac valleys are allowed to pass, which provides a very efficient valley filtering.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 47
DOI: 10.1103/PhysRevB.92.045417
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“Plasmonic ‘rainbow&rsquo, photocatalyst with broadband solar light response for environmental applications”. Verbruggen SW, Keulemans M, Goris B, Blommaerts N, Bals S, Martens JA, Lenaerts S, Applied catalysis : B : environmental 188, 147 (2016). http://doi.org/10.1016/j.apcatb.2016.02.002
Abstract: We propose the concept of a ‘rainbow’ photocatalyst that consists of TiO2 modified with gold-silver alloy nanoparticles of various sizes and compositions, resulting in a broad plasmon absorption band that covers the entire UV–vis range of the solar spectrum. It is demonstrated that this plasmonic ‘rainbow’ photocatalyst is 16% more effective than TiO2 P25 under both simulated and real solar light for pollutant degradation at the solid-gas interface. With this we provide a promising strategy to maximize the spectral response for solar to chemical energy conversion.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 9.446
Times cited: 47
DOI: 10.1016/j.apcatb.2016.02.002
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“Strength, toughness and aging stability of highly-translucent Y-TZP ceramics for dental restorations”. Zhang F, Inokoshi M, Batuk M, Hadermann J, Naert I, Van Meerbeek B, Vleugels J, Dental materials 32, E327 (2016). http://doi.org/10.1016/J.DENTAL.7016.09.075
Abstract: Objective. The aim was to evaluate the optical properties, mechanical properties and aging stability of yttria-stabilized zirconia with different compositions, highlighting the influence of the alumina addition, Y2O3 content and La2O3 doping on the translucency. Methods. Five different Y-TZP zirconia powders (3 commercially available and 2 experimentally modified) were sintered under the same conditions and characterized by X-ray diffraction with Rietveld analysis and scanning electron microscopy (SEM). Translucency (n = 6/group) was measured with a color meter, allowing to calculate the translucency parameter (TP) and the contrast ratio (CR). Mechanical properties were appraised with four-point bending strength (n = 10), single edge V-notched beam (SEVNB) fracture toughness (n = 8) and Vickers hardness (n = 10). The aging stability was evaluated by measuring the tetragonal to monoclinic transformation (n = 3) after accelerated hydrothermal aging in steam at 134 degrees C, and the transformation curves were fitted by the Mehl-Avrami-Johnson (MAJ) equation. Data were analyzed by one-way ANOVA, followed by Tukey's HSD test (alpha = 0.05). Results. Lowering the alumina content below 0.25 wt.% avoided the formation of alumina particles and therefore increased the translucency of 3Y-TZP ceramics, but the hydrothermal aging stability was reduced. A higher yttria content (5 mol%) introduced about 50% cubic zirconia phase and gave rise to the most translucent and aging-resistant Y-TZP ceramics, but the fracture toughness and strength were considerably sacrificed. 0.2 mol% La2O3 doping of 3Y-TZP tailored the grain boundary chemistry and significantly improved the aging resistance and translucency. Although the translucency improvement by La2O3 doping was less effective than for introducing a substantial amount of cubic zirconia, this strategy was able to maintain the mechanical properties of typical 3Y-TZP ceramics. Significance. Three different approaches were compared to improve the translucency of 3YTZP ceramics. (C) 2016 The Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.07
Times cited: 47
DOI: 10.1016/J.DENTAL.7016.09.075
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“Modeling of CO2Splitting in a Microwave Plasma: How to Improve the Conversion and Energy Efficiency”. Berthelot A, Bogaerts A, The journal of physical chemistry: C : nanomaterials and interfaces 121, 8236 (2017). http://doi.org/10.1021/acs.jpcc.6b12840
Abstract: Microwave plasmas are one of the most promising techniques for CO2 conversion into value-added chemicals and fuels since they are very energy efficient. Nevertheless, experiments show that this high energy efficiency is only reached at low pressures and significantly drops toward atmospheric pressure, which is a clear limitation for industrial applications. In this paper, we use a zerodimensional reaction kinetics model to simulate a CO2 microwave plasma in a pressure range from 50 mbar to 1 bar, in order to evaluate the reasons for this decrease in energy efficiency at atmospheric pressure. The code includes a detailed description of the vibrational kinetics of CO2, CO, and O2 as well as the energy exchanges between them because the vibrational kinetics is known to be crucial for energy efficient CO2 splitting. First, we use a self-consistent gas temperature calculation in order to assess the key performance indicators for CO2 splitting, i.e., the CO2 conversion and corresponding energy efficiency. Our results indicate that lower pressures and higher power densities lead to more vibrational excitation, which is beneficial for the conversion. We also demonstrate the key role of the gas temperature. The model predicts the highest conversion and energy efficiencies at pressures around 300 mbar, which is in agreement with experiments from the literature. We also show the beneficial aspect of fast gas cooling in the afterglow at high pressure. In a second step, we study in more detail the effects of pressure, gas temperature, and power density on the vibrational distribution function and on the dissociation and recombination mechanisms of CO2, which define the CO2 splitting efficiency. This study allows us to identify the limiting factors of CO2 conversion and to propose potential solutions to improve the process.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 47
DOI: 10.1021/acs.jpcc.6b12840
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“Confocal micrometer-scale X-ray fluorescence and X-ray absorption fine structure studies of uranium speciation in a tertiary sediment from a waste disposal natural analogue site”. Denecke MA, Janssens K, Proost K, Rothe J, Noseck U, Environmental science and technology 39, 2049 (2005). http://doi.org/10.1021/ES048644K
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 6.198
Times cited: 47
DOI: 10.1021/ES048644K
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