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“RAMS and WRF sensitivity to grid spacing in large-eddy simulations of the dry convective boundary layer”. Ercolani G, Gorle C, Garcia Sánchez C, Corbari C, Mancini M, Computers and fluids 123, 54 (2015). http://doi.org/10.1016/j.compfluid.2015.09.009
Abstract: Large-eddy simulations (LESS) are frequently used to model the planetary boundary layer, and the choice of the grid cell size, numerical schemes and sub grid model can significantly influence the simulation results. In the present paper the impact of grid spacing on LES of an idealized atmospheric convective boundary layer (CBL), for which the statistics and flow structures are well understood, is assessed for two mesoscale models: the Regional Atmospheric Modeling System (RAMS) and the Weather Research and Forecasting model (WRF). Nine simulations are performed on a fixed computational domain (6 x 6 x 2 km), combining three different horizontal (120, 60, 30 m) and vertical (20, 10, 5 m) spacings. The impact of the cell size on the CBL is investigated by comparing turbulence statistics and velocity spectra. The results demonstrate that both WRF and RAMS can perform LES of the CBL under consideration without requiring extremely high computational loads, but they also indicate the importance of adopting a computational grid that is adequate for the numerical schemes and subgrid models used. In both RAMS and WRF a horizontal cell size of 30 m is required to obtain a suitable turbulence reproduction throughout the CBL height. Considering the vertical grid spacing, WRF produced similar results for all the three tested values, while in RAMS it should be ensured that the aspect ratio of the cells does not exceed a value of 3. The two models were found to behave differently in function of the grid resolution, and they have different shortcomings in their prediction of CBL turbulence. WRF exhibits enhanced damping at the smallest scales, while RAMS is prone to the appearance of spurious fluctuations in the flow when the grid aspect ratio is too high. (C) 2015 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.313
Times cited: 3
DOI: 10.1016/j.compfluid.2015.09.009
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“Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures”. Hassani N, Movafegh-Ghadirli A, Mahdavifar Z, Peeters FM, Neek-Amal M, Computational materials science 241, 1 (2024). http://doi.org/10.1016/J.COMMATSCI.2024.113022
Abstract: Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
DOI: 10.1016/J.COMMATSCI.2024.113022
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“Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study”. Grubova IY, Surmeneva MA, Huygh S, Surmenev RA, Neyts EC, Computational materials science 159, 228 (2019). http://doi.org/10.1016/J.COMMATSCI.2018.12.026
Abstract: In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.292
Times cited: 1
DOI: 10.1016/J.COMMATSCI.2018.12.026
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“Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (111) binary compounds: An ab-initio study”. Gonzalez-Garcia A, Lopez-Perez W, Rivera-Julio J, Peeters FM, Mendoza-Estrada V, Gonzalez-Hernandez R, Computational materials science 144, 285 (2018). http://doi.org/10.1016/J.COMMATSCI.2017.12.050
Abstract: Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of sigma and pi bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young's modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems. (C) 2017 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.292
Times cited: 3
DOI: 10.1016/J.COMMATSCI.2017.12.050
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“Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties”. Mobaraki A, Kandemir A, Yapicioglu H, Gulseren O, Sevik C, Computational materials science 144, 92 (2018). http://doi.org/10.1016/J.COMMATSCI.2017.12.005
Abstract: In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1016/J.COMMATSCI.2017.12.005
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“Stability and structures of the CFCC-TmC phases : a first-principles study”. Fang CM, van Huis MA, Zandbergen HW, Computational materials science 51, 146 (2012). http://doi.org/10.1016/j.commatsci.2011.07.017
Abstract: The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.292
Times cited: 18
DOI: 10.1016/j.commatsci.2011.07.017
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“Core-shell-corona doxorubicin-loaded superparamagnetic Fe3O4 nanoparticles for cancer theranostics”. Semkina A, Abakumov M, Grinenko N, Abakumov A, Skorikov A, Mironova E, Davydova G, Majouga AG, Nukolova N, Kabanov A, Chekhonin V;, Colloids and surfaces: B : biointerfaces 136, 1073 (2015). http://doi.org/10.1016/j.colsurfb.2015.11.009
Abstract: Superparamagnetic iron oxide magnetic nanoparticles (MNPs) are successfully used as contrast agents in magnetic-resonance imaging. They can be easily functionalized for drug delivery functions, demonstrating great potential for both imaging and therapeutic applications. Here we developed new pH-responsive theranostic core-shell-corona nanoparticles consisting of superparamagentic Fe3O4 core that displays high T2 relaxivity, bovine serum albumin (BSA) shell that binds anticancer drug, doxorubicin (Dox) and poly(ethylene glycol) (PEG) corona that increases stability and biocompatibility. The nanoparticles were produced by adsorption of the BSA shell onto the Fe3O4 core followed by crosslinking of the protein layer and subsequent grafting of the PEG corona using monoamino-terminated PEG via carbodiimide chemistry. The hydrodynamic diameter, zeta-potential, composition and T2 relaxivity of the resulting nanoparticles were characterized using transmission electron microscopy, dynamic light scattering, thermogravimetric analysis and T2-relaxometry. Nanoparticles were shown to absorb Dox molecules, possibly through a combination of electrostatic and hydrophobic interactions. The loading capacity (LC) of the nanoparticles was 8 wt.%. The Dox loaded nanoparticles release the drug at a higher rate at pH 5.5 compared to pH 7.4 and display similar cytotoxicity against C6 and HEK293 cells as the free Dox. (C) 2015 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.887
Times cited: 37
DOI: 10.1016/j.colsurfb.2015.11.009
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“Voltammetric determination of antibacterial drug gemifloxacin in solubilized systems at multi-walled carbon nanotubes modified glassy carbon electrode”. Jain R, Rather JA, Colloids and surfaces: B : biointerfaces 83, 340 (2011). http://doi.org/10.1016/J.COLSURFB.2010.12.003
Abstract: A sensitive electroanalytical method for determination of gemifloxacin in pharmaceutical formulation has been investigated on the basis of the enhanced electrochemical response at multi-walled carbon nanotubes modified glassy carbon electrode in the presence of CTAB. Solubilized system of different surfactants including SDS, Tween-20 and CTAB were taken for the study of electrochemical behaviour of gemifloxacin at modified electrode. The reduction peak current increases in the presence of CTAB while other surfactants show opposite effect. The modified electrode exhibits catalytic activity, high sensitivity, stability and is applicable over wide range of concentration for the determination of gemifloxacin. The mechanism of electrochemical reduction of gemifloxacin has been proposed on the basis of CV, SWV, DPV and coulometeric techniques. The proposed squarewave voltammetric method shows linearity over the concentration range 2.4715.5 μg/mL. The achieved limits of detection (LOD) and quantification (LOQ) are 0.90 ng/mL and 3.0 ng/mL respectively.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.COLSURFB.2010.12.003
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“Voltammetric behaviour of drotaverine hydrochloride in surfactant media and its enhancement determination in Tween-20”. Jain R, Vikas, Rather JA, Colloids and surfaces: B : biointerfaces 82, 333 (2011). http://doi.org/10.1016/J.COLSURFB.2010.09.005
Abstract: Simple, sensitive and rapid adsorptive voltammetric behaviour of drotaverine hydrochloride onto the HMDE has been explored and validated in surfactant media by using cyclic, differential pulse and square-wave voltammetry. Addition of Tween-20 to the drotaverine hydrochloride containing electrolyte enhances the reduction current signal. The voltammograms of the drug with Tween-20 in phosphate buffers of pH 2.511.0 exhibit a single well defined reduction peak which may be due to the reduction of Cdouble bond; length as m-dashC group. The cyclic voltammetric studies indicated the reduction of drotaverine hydrochloride at the electrode surface through two electron irreversible step and diffusion-controlled. The peak current showed a linear dependence with the drug concentration over the range 0.87.2 μg mL−1. The calculated LOD and LOQ are 1.8 and 6.0 ng mL−1 by SWCAdSV and 8.1 and 27.2 ng mL−1 by DPCAdSV, respectively. The procedure was applied to the assay of the drug in tablet form with mean percentage recoveries of 100.2% with SWCAdSV and 99.7% with DPCAdSV. The validity of the proposed methods was further assessed by applying a standard addition technique.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.COLSURFB.2010.09.005
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“Adsorption of sulfur onto a surface of silver nanoparticles stabilized with sago starch biopolymer”. Djoković, V, Krsmanović, R, Božanić, DK, McPherson M, Van Tendeloo G, Nair PS, Georges MK, Radhakrishnan T, Colloids and surfaces: B : biointerfaces 73, 30 (2009). http://doi.org/10.1016/j.colsurfb.2009.04.022
Abstract: Adsorption of sulfide ions onto a surface of starch capped silver nanoparticles upon addition of thioacetamide was investigated. UVvis absorption spectroscopy revealed that the adsorption of the sulfide ion on the surface of the silver nanoparticles induced damping as well as blue shift of the silver surface plasmon resonance band. Further increase in thioacetamide concentration led to shift of the resonance band toward higher wavelengths indicating the formation of the continuous Ag2S layer on the silver surface. Thus fabricated nanoparticles were investigated using electron microscopy techniques (TEM, HRTEM, and HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), which confirmed their coreshell structure.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.887
Times cited: 41
DOI: 10.1016/j.colsurfb.2009.04.022
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“Stripping voltammetry of tinidazole in solubilized system and biological fluids”. Jain R, Rather JA, Colloids and surfaces: A: physicochemical and engineering aspects 378, 27 (2011). http://doi.org/10.1016/J.COLSURFA.2011.01.045
Abstract: The adsorptive voltammetric behaviour of tinidazole onto the HMDE was investigated and validated in solubilized system and biological fluids by CV, SWCAdSV and DPCAdSV. Addition of CTAB to the solution containing drug enhanced the peak current while anionic and non-ionic surfactants showed an opposite effect. The electrode process is irreversible and adsorption controlled. Various chemical and instrumental parameters affecting the monitored electroanalytical response were investigated and optimized for tinidazole determination. Under optimized conditions; the adsorptive stripping peak current is linear over the concentration range 7.0 × 10−9 to 6.2 × 10−7 mol/L with detection limit of 4.5 × 10−10 mol/L. The precision of the proposed method in terms of RSD is 1.2% and mean recovery of 100.01%. The applicability of proposed method is further extended to in vitro determination of the drug in biological fluids.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.COLSURFA.2011.01.045
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“Voltammetric assay of anti-vertigo drug betahistine hydrochloride in sodium lauryl sulphate”. Jain R, Yadav RK, Rather JA, Colloids and surfaces: A: physicochemical and engineering aspects 366, 63 (2010). http://doi.org/10.1016/J.COLSURFA.2010.05.027
Abstract: Assay and electrochemical behaviour of betahistine hydrochloride in BrittonRobinsons (BR) buffer of pH range 2.512.0 at a glassy carbon electrode have been investigated. Addition of anionic surfactant (sodium lauryl sulphate) to the betahistine hydrochloride solution containing electrolyte enhanced the reduction current signal while neutral surfactant (Tween-20) and cationic surfactant cetyl trimethylammonium bromide (CTAB) showed an opposite effect. Voltammograms of betahistine hydrochloride exhibited a single wave. Based on reduction behaviour of betahistine hydrochloride, a direct square-wave voltammetric method has been developed for the assay of betahistine hydrochloride in pharmaceutical formulation. The proposed method has been validated as per ICH guideline. System and method precision in terms of RSD were 1.88% and 1.60% respectively, whereas the method accuracy was indicated by the recovery of 97.6101.9%. Reduction peak current was linear over the target concentration with correlation coefficient 0.998. The proposed method was successfully applied to the determination of betahistine hydrochloride in pharmaceutical formulation. The results were compared with those obtained by the reference high performance liquid chromatographic method. No significant differences were found between results of proposed and reference methods.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.COLSURFA.2010.05.027
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“Editorial hydrogen production storage and use”. Perreault P, Preuster P, Current opinion in green and sustainable chemistry 44, 100861 (2023). http://doi.org/10.1016/J.COGSC.2023.100861
Abstract: In the pursuit of clean and sustainable energy sources, hydrogen has emerged as a key contender, offering high energy density and the potential to serve as a carbon-neutral fuel. However, one of the major challenges associated with hydrogen is efficient and safe storage and transportation. In this Special Edition, we delve into the exciting developments in the upcoming hydrogen economy, from its sustainable production to chemical hydrogen storage. Some of our reviews focus on particular technologies namely on liquid organic hydrogen carriers (LOHCs) and the utilization of ammonia as a hydrogen carrier.
Keywords: Editorial; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 9.3
DOI: 10.1016/J.COGSC.2023.100861
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“Editorial overview : photocatalysis 2022 shining light on a diversity of research opportunities”. Verbruggen SW, Mul G, Current opinion in green and sustainable chemistry 42, 100838 (2023). http://doi.org/10.1016/J.COGSC.2023.100838
Keywords: Editorial; Engineering sciences. Technology
Impact Factor: 9.3
DOI: 10.1016/J.COGSC.2023.100838
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“Bio(inspired) strategies for the electro-sensing of β-lactam antibiotics”. Bottari F, Blust R, De Wael K, Current opinion in electrochemistry 10, 143 (2018). http://doi.org/10.1016/J.COELEC.2018.05.016
Abstract: The dire previsions of the WHO on the so-called “post-antibiotic era” and the continuous and global rise of anti-microbial resistance, spurs our research community to find better ways to fight these threats. In light of this severe threat to human health many attempts have been made to develop efficient methods to detect antibiotic residues in different streams. The use of electrochemistry seems an inviting approach for on-site and fast monitoring. In this critical review, recent developments in the field of (bio) electro-sensing of 19-lactam antibiotics will be presented, with a focus on aptamers and molecularly imprinted polymers, the two main promises of a new generation of biosensors, yet to be fulfilled.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Times cited: 15
DOI: 10.1016/J.COELEC.2018.05.016
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“Recent advances in metal-doped defective TiO₂, for photocatalytic CO₂, conversion”. Raes A, Minja AC, Ag KR, Verbruggen SW, Current Opinion in Chemical Engineering 44, 101013 (2024). http://doi.org/10.1016/J.COCHE.2024.101013
Abstract: Introducing defects in TiO2-based photocatalytic materials is a promising strategy for improving light-driven CO2 reduction. However, defects such as oxygen vacancies are generally unstable. As a solution and to further enhance the photocatalytic activity, metal doping has been applied. This mini review aims to summarize recent progress in this particular field. Herein, we have classified metal-doped architectures into three different categories: single metal doping, alloy- and co-doping, and doping of morphologically nanoengineered TiO2−x substrates. The direct relationship between specific metals and product selectivity remains complex, as selectivity can vary significantly among seemingly similar materials. However, numerous methods do show promise in fine-tuning selectivity towards either CO or CH4. In terms of photocatalytic turnover, remarkable yields have been reported in isolated reports, but insufficient experimental data and divergent reaction conditions hamper a true comparison. This puts an emphasis on the need for standardized activity testing.
Keywords: A1 Journal article; Engineering sciences. Technology
Impact Factor: 6.6
DOI: 10.1016/J.COCHE.2024.101013
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“Recent progress in developing non-noble metal-based photocathodes for solar green hydrogen production”. Minja AC, Ag KR, Raes A, Borah R, Verbruggen SW, Current Opinion in Chemical Engineering 43, 101000 (2024). http://doi.org/10.1016/J.COCHE.2024.101000
Abstract: Photocathodes play a vital role in photoelectrocatalytic water splitting by acting as catalysts for reducing protons to hydrogen gas when exposed to light. Recent advancements in photocathodes have focused on addressing the limitations of noble metal-based materials. These noble metal-based photocathodes rely on expensive and scarce metals such as platinum and gold as cocatalysts or ohmic back contacts, respectively, rendering the final system less sustainable and costly when applied at scale. This mini-review summarizes the important recent progress in the development of non-noble metal-based photocathodes and their performance in the hydrogen evolution reaction during photoelectrochemical (PEC) water splitting. These advancements bring non-noble metal-based photocathodes closer to their noble metal-based counterparts in terms of performance, thereby paving the way forward toward industrial-scale photoelectrolyzers or PEC cells for green hydrogen production.
Keywords: A1 Journal article; Engineering sciences. Technology
Impact Factor: 6.6
DOI: 10.1016/J.COCHE.2024.101000
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“Microscopic single particle characterization of zeolites synthesized in a soil polluted by copper or cadmium and treated with coal fly ash”. Terzano R, Spagnuolo M, Medici L, Dorriné, W, Janssens K, Ruggiero P, Applied clay science 35, 128 (2007). http://doi.org/10.1016/J.CLAY.2006.07.005
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.101
Times cited: 17
DOI: 10.1016/J.CLAY.2006.07.005
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“Detailed analysis of petroleum hydrocarbon attenuation in biopiles by high-performance liquid chromatography followed by comprehensive two-dimensional gas chromatography”. Mao D, Lookman R, van de Weghe H, Vanermen G, de Brucker N, Diels L, Journal of chromatography : A 1216, 1524 (2009). http://doi.org/10.1016/J.CHROMA.2008.12.087
Abstract: Enhanced bioremediation of petroleum hydrocarbons in two biopiles was quantified by high-performance liquid chromatography (HPLC) followed by comprehensive two-dimensional gas chromatography (GCXGC). The attenuation of 34 defined hydrocarbon classes was calculated by HPLCGCXGC analysis of representative biopile samples at start-up and after 18 weeks of biopile operation. In general, a-cyclic alkanes were most efficiently removed from the biopiles, followed by monoaromatic hydrocarbons. Cycloalkanes and polycyclic aromatic hydrocarbons (PAHs) were more resistant to degradation. A-cyclic biomarkers farnesane, trimethyl-C13, norpristane, pristane and phytane dropped to only about 10% of their initial concentrations. On the other hand, C29C31 hopane concentrations remained almost unaltered after 18 weeks of biopile operation, confirming their resistance to biodegradation. They are thus reliable indicators to estimate attenuation potential of petroleum hydrocarbons in biopile processed soils.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CHROMA.2008.12.087
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“Aqueous solubility calculation for petroleum mixtures in soil using comprehensive two-dimensional gas chromatography analysis data”. Mao D, Lookman R, van de Weghe H, Vanermen G, de Brucker N, Diels L, Journal of chromatography : A 1216, 2873 (2009). http://doi.org/10.1016/J.CHROMA.2008.08.072
Abstract: An assessment of aqueous solubility (leaching potential) of soil contaminations with petroleum hydrocarbons (TPH) is important in the context of the evaluation of (migration) risks and soil/groundwater remediation. Field measurements using monitoring wells often overestimate real TPH concentrations in case of presence of pure oil in the screened interval of the well. This paper presents a method to calculate TPH equilibrium concentrations in groundwater using soil analysis by high-performance liquid chromatography followed by comprehensive two-dimensional gas chromatography (HPLCGCXGC). The oil in the soil sample is divided into 79 defined hydrocarbon fractions on two GCXGC color plots. To each of these fractions a representative water solubility is assigned. Overall equilibrium water solubility of the non-aqueous phase liquid (NAPL) present in the sample and the water phase's chemical composition (in terms of the 79 fractions defined) are then calculated using Raoult's law. The calculation method was validated using soil spiked with 13 different TPH mixtures and 1 field-contaminated soil. Measured water solubilities using a column recirculation equilibration experiment agreed well to calculated equilibrium concentrations and water phase TPH composition.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CHROMA.2008.08.072
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“Fast analysis of decabrominated diphenyl ether using low-pressure gas chromatography.electron-capture negative ionization mass spectrometry”. Dirtu AC, Ravindra K, Roosens L, Van Grieken R, Neels H, Blust R, Covaci A, Journal of chromatography : A 1186, 295 (2008). http://doi.org/10.1016/J.CHROMA.2007.07.034
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
DOI: 10.1016/J.CHROMA.2007.07.034
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“Low-pressure gas chromatography-ion trap mass spectrometry for the fast determination of polycyclic aromatic hydrocarbons in air samples”. Ravindra K, Godoi AFL, Bencs L, Van Grieken R, Journal of chromatography: A: bibliography section 1114, 278 (2006). http://doi.org/10.1016/J.CHROMA.2006.03.025
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.CHROMA.2006.03.025
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“Use of solid-phase microextraction for the detection of acetic acid by ion-trap gas chromatography-mass spectrometry and application to indoor levels in museums”. Godoi AFL, Van Vaeck L, Van Grieken R, Journal of chromatography: A: bibliography section 1067, 331 (2005). http://doi.org/10.1016/J.CHROMA.2004.12.054
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.CHROMA.2004.12.054
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“Fast chromatographic determination of polycyclic aromatic hydrocarbons in aerosol samples from sugar cane burning”. Godoi AFL, Ravindra K, Godoi RHM, Andrade SJ, Santiago-Silva M, Van Vaeck L, Van Grieken R, Journal of chromatography: A: bibliography section 1027, 49 (2004). http://doi.org/10.1016/J.CHROMA.2003.10.048
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.CHROMA.2003.10.048
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“Application of low-pressure gas chromatography-io-trap mass spectrometry to the analysis of the eseential oil of Turnera diffusa (Ward.) Urb”. Godoi AFL, Vilegas W, Godoi RHM, Van Vaeck L, Van Grieken R, Journal of chromatography: A: bibliography section 1027, 127 (2004). http://doi.org/10.1016/J.CHROMA.2003.08.079
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.CHROMA.2003.08.079
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“Adsorption of molecules on C3N nanosheet : a first-principles calculations”. Bafekry A, Ghergherehchi M, Shayesteh SF, Peeters FM, Chemical physics 526, 110442 (2019). http://doi.org/10.1016/J.CHEMPHYS.2019.110442
Abstract: Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.767
Times cited: 52
DOI: 10.1016/J.CHEMPHYS.2019.110442
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“Two-stage anaerobic membrane bioreactor for co-treatment of food waste and kitchen wastewater for biogas production and nutrients recovery”. Le T-S, Nguyen P-D, Ngo HH, Bui X-T, Dang B-T, Diels L, Bui H-H, Nguyen M-T, Le Quang D-T, Chemosphere 309, 136537 (2022). http://doi.org/10.1016/J.CHEMOSPHERE.2022.136537
Abstract: Co-digestion of organic waste and wastewater is receiving increased attention as a plausible waste management approach toward energy recovery. However, traditional anaerobic processes for co-digestion are particularly susceptible to severe organic loading rates (OLRs) under long-term treatment. To enhance technological feasi-bility, this work presented a two-stage Anaerobic Membrane Bioreactor (2 S-AnMBR) composed of a hydrolysis reactor (HR) followed by an anaerobic membrane bioreactor (AnMBR) for long-term co-digestion of food waste and kitchen wastewater. The OLRs were expanded from 4.5, 5.6, and 6.9 kg COD m- 3 d-1 to optimize biogas yield, nitrogen recovery, and membrane fouling at ambient temperatures of 25-32 degrees C. Results showed that specific methane production of UASB was 249 +/- 7 L CH4 kg-1 CODremoved at the OLR of 6.9 kg TCOD m- 3 d-1. Total Chemical Oxygen Demand (TCOD) loss by hydrolysis was 21.6% of the input TCOD load at the hydraulic retention time (HRT) of 2 days. However, low total volatile fatty acid concentrations were found in the AnMBR, indicating that a sufficiently high hydrolysis efficiency could be accomplished with a short HRT. Furthermore, using AnMBR structure consisting of an Upflow Anaerobic Sludge Blanket Reactor (UASB) followed by a side -stream ultrafiltration membrane alleviated cake membrane fouling. The wasted digestate from the AnMBR comprised 42-47% Total Kjeldahl Nitrogen (TKN) and 57-68% total phosphorous loading, making it suitable for use in soil amendments or fertilizers. Finally, the predominance of fine particles (D10 = 0.8 mu m) in the ultra -filtration membrane housing (UFMH) could lead to a faster increase in trans-membrane pressure during the filtration process.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 8.8
DOI: 10.1016/J.CHEMOSPHERE.2022.136537
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“Pioneering on single-sludge nitrification/denitrification at 50 °C”. Vandekerckhove TGL, Boon N, Vlaeminck SE, Chemosphere 252, 126527 (2020). http://doi.org/10.1016/J.CHEMOSPHERE.2020.126527
Abstract: Thermophilic nitrification has been proven in lab-scale bioreactors at 50 °C. The challenge is now to develop a solution for thermophilic nitrogen removal, integrating nitrification with denitrification and aerobic carbon removal. This pioneering study aimed at a single-sludge nitrification/denitrification process at 50 °C, through exposing nitrification in a step by step approach to anoxia and/or organics. Firstly, recurrent anoxia was tolerated by a nitrifying community during long-term membrane bioreactor (MBR) operation (85 days), with high ammonium oxidation efficiencies (>98%). Secondly, five organic carbon sources did not affect thermophilic ammonium and nitrite oxidation rates in three-day aerobic batch flask incubations. Moving to long-term tests with sequencing batch reactors (SBR) and MBR (>250 days), good nitrification performance was obtained at increasing COD/Ninfluent ratios (0, 0.5, 1, 2 and 3). Thirdly, combining nitrification, recurrent anoxia and presence of organic carbon resulted in a nitrogen removal efficiency of 92–100%, with a COD/Nremoved of 4.8 ± 0.6 and a nitrogen removal rate of 50 ± 14 mg N g−1 VSS d−1. Overall, this is the first proof of principle thermophilic nitrifiers can cope with redox fluctuations (aerobic/anoxic) and the aerobic or anoxic presence of organic carbon, can functionally co-exist with heterotrophs and that single-sludge nitrification/denitrification can be achieved.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 8.8
DOI: 10.1016/J.CHEMOSPHERE.2020.126527
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“Precision and accuracy of ST-EDXRF performance for As determination comparing with ICP-MS and evaluation of As deviation in the soil media”. Akbulut S, Cevik U, Van AA, De Wael K, Van Grieken R, Chemosphere 96, 16 (2014). http://doi.org/10.1016/J.CHEMOSPHERE.2013.06.086
Abstract: The present study was conducted to (i) determine the precision and accuracy of arsenic measurement in soil samples using ST-EDXRF by comparison with the results of ICP-MS analyses and (ii) identify the relationship of As concentration with soil characteristics. For the analysis of samples, inductively coupled plasma mass spectrometry (ICP-MS) and energy dispersive X-ray fluorescence spectrometry (EDXRF) were performed. According to the results found in the soil samples, the addition of HCl to HNO3, used for the digestion gave significant variations in the recovery of As. However, spectral interferences between peaks for As and Pb can affect detection limits and accuracy for XRF analysis. When comparing the XRF and ICP-MS results a correlation was observed with R2 = 0.8414. This means that using a ST-EDXRF spectrometer, it is possible to achieve accurate and precise analysis by the calibration of certified reference materials and choosing an appropriate secondary target. On the other hand, with regard to soil characteristics analyses, the study highlighted that As is mostly anthropogenically enriched in the studied area.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 4.208
Times cited: 5
DOI: 10.1016/J.CHEMOSPHERE.2013.06.086
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“Self-inhibition can limit biologically enhanced TCE dissolution from a TCE DNAPL”. Haest PJ, Springael D, Seuntjens P, Smolders E, Chemosphere 89, 1369 (2012). http://doi.org/10.1016/J.CHEMOSPHERE.2012.05.097
Abstract: Biodegradation of trichloroethene (TCE) near a Dense Non Aqueous Phase Liquid (DNAPL) can enhance the dissolution rate of the DNAPL by increasing the concentration gradient at the DNAPL-water interface. Two-dimensional flow-through sand boxes containing a ICE DNAPL and inoculated with a TCE dechlorinating consortium were set up to measure this bio-enhanced dissolution under anaerobic conditions. The total mass of TCE and daughter products in the effluent of the biotic boxes was 3-6 fold larger than in the effluent of the abiotic box. However, the mass of daughter products only accounted for 19-55% of the total mass of chlorinated compounds in the effluent, suggesting that bio-enhanced dissolution factors were maximally 1.3-2.2. The enhanced dissolution most likely primarily resulted from variable DNAPL distribution rather than biodegradation. Specific dechlorination rates previously determined in a stirred liquid medium were used in a reactive transport model to identify the rate limiting factors. The model adequately simulated the overall TCE degradation when predicted resident microbial numbers approached observed values and indicated an enhancement factor for TCE dissolution of 1.01. The model shows that dechlorination of TCE in the 20 box was limited due to the short residence time and the self-inhibition of the TCE degradation. A parameter sensitivity analysis predicts that the bio-enhanced dissolution factor for this TCE source zone can only exceed a value of 2 if the TCE self-inhibition is drastically reduced (when a TCE tolerant dehalogenating community is present) or if the DNAPL is located in a low-permeable layer with a small Darcy velocity. (C) 2012 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CHEMOSPHERE.2012.05.097
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