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Ribeiro Gomes R (2018) The first order equations for the Ginzburg-Landau theory and the vortex states near a permalloy disk. 220 p
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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Saberi-Pouya S (2018) Many body properties in monolayer and doublelayer black phosphorus. 148 p
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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Domingos JLC (2018) Study of colloidal systems of anisotropic magnetic particles. 114 p
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“Enhanced landfill mining at the REMO site : assessing stakeholders' perspectives for implementation”. Einhäupl P, Krook J, Svensson N, Van Acker K, Van Passel S, Proceedings of the 4th International Symposium on Enhanced Landfill Mining, February 5-6, 2018, Mechelen, Belgium / Jones, Peter Tom [edit.], Machiels, Lieven [edit.] (2018)
Keywords: P3 Proceeding; Engineering sciences. Technology; Engineering Management (ENM)
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“The common descent of biological shape description and special functions”. Gielis J, Caratelli D, de Jong van Coevorden M, Ricci PE page 119 (2018).
Abstract: Gielis transformations, with their origin in botany, are used to define square waves and trigonometric functions of higher order. They are rewritten in terms of Chebyshev polynomials. The origin of both, a uniform descriptor and the origin of orthogonal polynomials, can be traced back to a letter of Guido Grandi to Leibniz in 1713 on the mathematical description of the shape of flowers. In this way geometrical description and analytical tools are seamlessly combined.
Keywords: H1 Book chapter; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1007/978-3-319-75647-9_10
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Grubova IY (2018) Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications. 251 p
Keywords: Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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Rahemi V (2018) Electrosensing applications by using titania as a support for bio(inspired) molecules. 133 p
Keywords: Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Stosic D (2018) High-performance Ginzburg-Landau simulations of superconductivity. 166 p
Abstract: Superconductivity is one of the most important discoveries of the last century. With many applications in physics, engineering, and technology, superconductors are crucial to our way of living. Several material and engineering issues however prevent their widespread usage in everyday life. Comprehensive studies are being directed at these materials and their properties to come up with new technologies that will address these challenges and enhance their superconductive capabilities. In this context, numerical modeling plays an important role in the search of new solutions to existing material and engineering issues. The time-dependent Ginzburg-Landau (TDGL) theory is a powerful predictive tool for modeling the macroscopic behavior of superconductors. However most of the numerical algorithms developed so far are incapable of describing many basic properties of real superconducting devices, and are too slow on current hardware for large-scale numerical simulations necessary for their accurate description. Therefore, the purpose of this thesis is to develop high-performing numerical solutions that can correctly describe material features to be used as modeling tools of laboratory experiments. Some important innovations introduced in this work include the numerical modeling of nonrectangular geometrical shapes with complex electrical and insulating components, the inclusion of dynamic heating of the material, and the description of different types of material inhomogeneities. These encompass the principal features necessary for a complete description of the superconductive physics in real material samples. In this thesis a numerical solution is developed for modeling superconducting thin films and used to study the superconductive properties of three experimental configurations: the dynamics of vortex matter in a Corbino disk, the motion of ultrafast vortices in an hourglass-shaped microbridge, and the photon detection process in a meander-patterned nanowire. Moreover, a numerical solution is developed for modeling three-dimensional superconductors which are studied here for the first time in the type-I superconducting regime. These numerical algorithms are optimized to exploit the computational horsepower of graphics processing units (GPUs) and multicore central-processing unit (CPU) clusters such that they can achieve high-performance and be used to model large-scale problems previously impossible on conventional machines. Several computational tools are also designed to assist with the modeling of superconducting devices. These include a numerical library of the TDGL equations, a novel mechanism for the generation of complex geometries, a closed-form solver to conduct numerical simulations, and a graphics user interface (GUI) to visualize the dynamic behavior of superconductors. The contributions in this thesis ultimately push the boundaries on what is possible in state-of-the-art numerical modeling of superconductivity.
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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Samaee V (2018) In-situ transmission electron microscopic nanomechanical investigations of Ni. 172 p
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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Stosic D (2018) Numerical simulations of magnetic skyrmions in atomically-thin ferromagnetic films. 153 p
Abstract: Moore’s Law has driven the electronics industry for the past half century. However, the doubling of transistors about every two years is beginning to break down, owing to fundamental limits that arise as they approach the atomic length. As a result, the search for new pathways for electronics has become crucial. Among potential candidates, the discovery of magnetic textures known as skyrmions has attracted considerable interest and attention in spintronic technology, which relies on both the electron charge and its spin. The unusual topological and particle-like behavior launched skyrmions into the spotlight of scientific research. Topological protected stability, nanoscale size, and low driving currents needed to move them make skyrmions promising candidates for future consumer nanoelectronics. Recent advances in the field have provided all of the basic functions needed for carrying and processing information. In this thesis, we procure to advance the current understanding of skyrmion physics, and explore their potential to replace conventional electronics technology. First, the fundamental properties and lifetimes of racetrack skyrmions at room temperature are investigated. We discover that skyrmions can easily collapse at the boundary in laterally finite systems, and propose ways to improve their stability for constrained geometries. Then, pinning of single skyrmions on atomic defects of distinct origins are studied. We reveal that the preferred pinning positions depend on the skyrmion size and type of defect being considered, and discuss applications where control of skyrmions by defects is of particular interest. Next, we explore other magnetic configurations that can compete with skyrmions when considering new materials, and describe a previously unseen mechanism for collapse of skyrmions into cycloidal spin backgrounds. Finally, switching and interactions between skyrmions with distinct topologies are reported. We find that skyrmions transition to higher or lower topologies by absorbing a unit spin texture. The interactions between skyrmions of different topological charges can be attractive or repulsive, leading to the formation of arranged clusters. We conclude with a numerical library for simulating magnetic skyrmions in various scenarios.
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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Asapu R (2018) A study of plasmonic systems using Layer-by-Layer synthesized core-shell nanoparticles. 142 p
Keywords: Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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“Machine Learning for Fast Characterization of Magnetic Logic Devices”. Kaintura A, Foss K, Couckuyt I, Dhaene T, Zografos O, Vaysset A, Sorée B, (edaps 2018) (2018)
Abstract: Non-charge-based logic devices are promising candidates for future logic circuits. Interest in studying and developing these devices has grown dramatically in the past decade as they possess key advantages over conventional CMOS technology. Due to their novel designs, a large number of micromagnetic simulations are required to fully characterize the behavior of these devices. The number and complexity of these simulations place large computational requirements on device development. We use state-of-the-art machine learning techniques to expedite identification of their behavior. Several intelligent sampling strategies are combined with machine learning multi-class classification models. These techniques are applied to a recently developed exchange-driven magnetic logic scheme that utilizes direct exchange coupling as the main driver.
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
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“Role of graphene inter layer on the formation of the MoS2 –, CZTS interface during growth”. Vishwakarma M, Thota N, Karakulina O, Hadermann J, Mehta BR, (icc-2017) (2018). http://doi.org/10.1063/1.5033000
Abstract: The growth of MoS2 layer near the Mo/CZTS interface during sulphurization process can have an impact on back contact cell parameters (series resistance and fill factor) depending upon the thickness or quality of MoS2. This study reports the dependence of the thickness of interfacial MoS2 layer on the growth of graphene at the interface between molybdenum back contact and deposited CZTS layer. The graphene layer reduces the accumulation of Zn/ZnS, Sn/SnO2 and formation of pores near the MoS2-CZTS interface. The use of graphene as interface layer can be potentially useful for improving the quality of Mo/MoS2/CZTS interface.
Keywords: P1 Proceeding; Electron microscopy for materials research (EMAT)
Times cited: 1
DOI: 10.1063/1.5033000
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“Titanium (germano-)silicides featuring 10-9 Ω.cm2 contact resistivity and improved compatibility to advanced CMOS technology”. Yu H, Schaekers M, Chew SA, Eyeraert J-L, Dabral A, Pourtois G, Horiguchi N, Mocuta D, Collaert N, De Meyer K, 2018 18th International Workshop On Junction Technology (iwjt) , 80 (2018)
Abstract: uIn this work, we discuss three novel Ti (germano-)silicidation techniques featuring respectively the pre-contact amorphization implantation (PCAI), the TiSi co-deposition, and Ti atomic layer deposition (ALD). All three techniques form TiSix(Ge-y) contacts with ultralow contact resistivity (rho(c)) of (1-3)x10(-9) Omega.cm(2) on both highly doped n-Si and p-SiGe substrates: these techniques meet rho(c) requirement of 5-14 nm CMOS technology and feature unified CMOS contact solutions. We further discuss the compatibility of these techniques to the realistic CMOS transistor fabrication.
Keywords: P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Getting rid of anti-solvents: gas quenching for high performance perovskite solar cells”. Conings B, Babayigit A, Klug M, Bai S, Gauquelin N, Sakai N, Wang JT-W, Verbeeck J, Boyen H-G, Snaith H, 2018 Ieee 7th World Conference On Photovoltaic Energy Conversion (wcpec)(a Joint Conference Of 45th Ieee Pvsc, 28th Pvsec &, 34th Eu Pvsec) (2018). http://doi.org/10.1109/PVSC.2018.8547987
Abstract: As the field of perovskite optoelectronics developed, a plethora of strategies has arisen to control their electronic and morphological characteristics for the purpose of producing high efficiency devices. Unfortunately, despite this wealth of deposition approaches, the community experiences a great deal of irreproducibility between different laboratories, batches and preparation methods. Aiming to address this issue, we developed a simple deposition method based on gas quenching that yields smooth films for a wide range of perovskite compositions, in single, double, triple and quadruple cation varieties, and produces planar heterojunction devices with competitive efficiencies, so far up to 20%.
Keywords: P1 Proceeding; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
DOI: 10.1109/PVSC.2018.8547987
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“Evidence of magnetostrictive effects on STT-MRAM performance by atomistic and spin modeling”. Sankaran K, Swerts J, Carpenter R, Couet S, Garello K, Evans RFL, Rao S, Kim W, Kundu S, Crotti D, Kar GS, Pourtois G, 2018 Ieee International Electron Devices Meeting (iedm) (2018)
Abstract: For the first time, we demonstrate, using an atomistic description of a 30nm diameter spin-transfer-torque magnetic random access memories (STT-MRAM), that the difference in mechanical properties of its sub-nanometer layers induces a high compressive strain in the magnetic tunnel junction (MTJ) and leads to a detrimental magnetostrictive effect. Our model explains the issues met in engineering the electrical and magnetic performances in scaled STT-MRAM devices. The resulting high compressive strain built in the stack, particularly in the MgO tunnel barrier (t-MgO), and its associated non-uniform atomic displacements, impacts on the quality of the MTJ interface and leads to strain relieve mechanisms such as surface roughness and adhesion issues. We illustrate that the strain gradient induced by the different materials and their thicknesses in the stacks has a negative impact on the tunnel magneto-resistance (TMR), on the magnetic nucleation process and on the STT-MRAM performance.
Keywords: P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“First-principles perspective on poling mechanisms and ferroelectric/antiferroelectric behavior of Hf1-xZrxO2 for FEFET applications”. Clima S, McMitchell SRC, Florent K, Nyns L, Popovici M, Ronchi N, Di Piazza L, Van Houdt J, Pourtois G, 2018 Ieee International Electron Devices Meeting (iedm) (2018)
Abstract: We investigate at the atomic level the most probable phase transformations under strain, that are responsible for the ferroelectric/ antiferroelectric behavior in Hf1-xZrxO2 materials. Four different crystalline phase transformations exhibit a polar/non-polar transition: monoclinic-to-orthorhombic requires a gliding strain tensor, orthorhombic-to-orthorhombic transformation does not need strain to polarize the material, whereas tetragonal-to-cubic cell compression and tetragonal-to-orthorhombic cell elongation destabilizes the non-polar tetragonal phase, facilitating the transition towards a polar atomic configuration, therefore changing the polarization-electric field loop from antiferroelectric to ferroelectric. Oxygen vacancies can reduce drastically the polarization reversal barriers.
Keywords: P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Role of the carbon support on the oxygen reduction and evolution activities in LaNiO3 composite electrodes in alkaline solution”. Alexander CT, Abakumov AM, Forslund RP, Johnston KP, Stevenson KJ, ACS applied energy materials 1, 1549 (2018). http://doi.org/10.1021/ACSAEM.7B00339
Abstract: Metal-air batteries and fuel cells show a great deal of promise in advancing low-cost, high-energy-density charge storage solutions for sustainable energy applications. To improve the activities and stabilities of electrocatalysts for the critical oxygen reduction and evolution reactions (ORR and OER, respectively), a greater understanding is needed of the catalyst/carbon interactions and carbon stability. Herein, we report how LaNiO3 (LNO) supported on nitrogen-doped carbon nanotubes (N-CNT) made from a high-yield synthesis lowers the overpotential for both the OER and ORR markedly to enable a low bifunctional window of 0.81 V at only a 51 mu g cm(-2) mass loading. Furthermore, the addition of LNO to the N-CNTs improves the galvanostatic stability for the OER by almost 2 orders of magnitude. The nanoscale geometries of the perovskites and the CNTs enhance the number of metal-support and charge transfer interactions and thus the activity. We use rotating ring disk electrodes (RRDEs) combined with Tafel slope analysis and ICP-OES to quantitatively separate current contributions from the OER, carbon oxidation, and even anodic iron leaching from carbon nanotubes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.1021/ACSAEM.7B00339
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“Progress toward catalytic micro- and nanomotors for biomedical and environmental applications”. Safdar M, Khan SU, Jänis J, Advanced Materials 30, 1703660 (2018). http://doi.org/10.1002/ADMA.201703660
Abstract: Synthetic micro‐ and nanomotors (MNMs) are tiny objects that can autonomously move under the influence of an appropriate source of energy, such as a chemical fuel, magnetic field, ultrasound, or light. Chemically driven MNMs are composed of or contain certain reactive material(s) that convert chemical energy of a fuel into kinetic energy (motion) of the particles. Several different materials have been explored over the last decade for the preparation of a wide variety of MNMs. Here, the discovery of materials and approaches to enhance the efficiency of chemically driven MNMs are reviewed. Several prominent applications of the MNMs, especially in the fields of biomedicine and environmental science, are also discussed, as well as the limitations of existing materials and future research directions.
Keywords: A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1002/ADMA.201703660
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“Electronic and mechanical properties of stiff rhenium carbide monolayers: A first-principles investigation”. Siriwardane EMD, Karki P, Sevik C, Cakir D, Applied surface science 458, 762 (2018). http://doi.org/10.1016/J.APSUSC.2018.07.058
Abstract: In this study, we predicted two new stable metallic Re-C based monolayer structures with a rectangular (r-ReC2) and a hexagonal (h-Re2C) crystal symmetry using first-principle calculations based on density functional theory. Our results obtained from mechanical and phonon calculations and high-temperature molecular dynamic simulations clearly proved the stability of these two-dimensional (2D) crystals. Interestingly, Re-C monolayers in common transition metal carbide structures (i.e. MXenes) were found to be unstable, contrary to expectations. We found that the stable structures, i.e. r-ReC2 and h-Re2C, display superior mechanical properties over the well-known 2D materials. The Young's modulus for r-ReC2 and h-Re2C are extremely high and were calculated as 351 (1310) and 617 (804) N/m (GPa), respectively. Both materials have larger Young's modulus values than the most of the well-known 2D materials. We showed that the combination of the short strong directional p-d bonds, the high coordination number of atoms in the unit-cell and high valence electron density result in strong mechanical properties. Due to its crystal structure, the r-ReC2 monolayer has anisotropic mechanical properties and the crystallographic direction parallel to the C-2 dimers is stiffer compared to perpendicular direction due to strong covalent bonding within C-2 dimers. h-Re2C was derived from the corresponding bulk structure for which we determined the critical thickness for the dynamically stable bulk-derived monolayer structures. In addition, we also investigated the electronic of these two stable structures. Both exhibit metallic behavior and Re-5d orbitals dominate the states around the Fermi level. Due to their ultra high mechanical stability and stiffness, these novel Re-C monolayers can be exploited in various engineering applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1016/J.APSUSC.2018.07.058
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“Effect of diclofenac on the production of volatile fatty acids from anaerobic fermentation of waste activated sludge”. Hu J, Zhao J, Wang D, Li X, Zhang D, Xu Q, Peng L, Yang Q, Zeng G, Bioresource technology 254, 7 (2018). http://doi.org/10.1016/J.BIORTECH.2018.01.059
Abstract: In this study, the impact of diclofenac (DCF), an antiinflammatory drug being extensively used in human health care and veterinary treatment, on the production of volatile fatty acids (VFAs) from anaerobic fermentation of waste activated sludge (WAS) was investigated for the first time. Experimental results showed that when DCF concentration increased from 2.5 to 25 mg/kg total suspended solid (TSS), the maximum production of VFAs increased from 599 to 1113 mg COD/L, but further increase of DCF to 47.5 mg/kg TSS decreased VFAs yield to 896 mg COD/L. The mechanism investigation revealed that DCF had no effect on the hydrolysis process, promoted the process of acidogenesis, acetogenesis, and homoacetogenesis, but severely inhibited methanogenesis, leading to the accumulation of VFAs. Microbial community analysis showed that the addition of DCF could promote the relative abundance of VFAs (especially acetic acid) producers, which was well consistent with the results obtained above.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.BIORTECH.2018.01.059
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“Enrichment and adaptation yield high anammox conversion rates under low temperatures”. De Cocker P, Bessiere Y, Hernandez-Raquet G, Dubos S, Mozo I, Gaval G, Caligaris M, Barillon B, Vlaeminck SE, Sperandio M, Bioresource technology 250, 505 (2018). http://doi.org/10.1016/J.BIORTECH.2017.11.079
Abstract: This study compared two anammox sequencing batch reactors (SBR) for one year. SBRconstantT was kept at 30 °C while temperature in SBRloweringT was decreased step-wise from 30 °C to 20 °C and 15 °C followed by over 140 days at 12.5 °C and 10 °C. High retention of anammox bacteria (AnAOB) and minimization of competition with AnAOB were key. 5-L anoxic reactors with the same inoculum were fed synthetic influent containing 25.9 mg NH4+-N/L and 34.1 mg NO2−-N/L (no COD). Specific ammonium removal rates continuously increased in SBRconstantT, reaching 785 mg NH4+-N/gVSS/d, and were maintained in SBRloweringT, reaching 82.2 and 91.8 mg NH4+-N/gVSS/d at 12.5 and 10 °C respectively. AnAOB enrichment (increasing hzsA and 16S rDNA gene concentrations) and adaptation (shift from Ca. Brocadia to Ca. Kuenenia in SBRloweringT) contributed to these high rates. Rapidly settling granules developed, with average diameters of 1.2 (SBRconstantT) and 1.6 mm (SBRloweringT). Results reinforce the potential of anammox for mainstream applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.BIORTECH.2017.11.079
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“Sulfur-based denitrification treating regeneration water from ion exchange at high performance and low cost”. Vandekerckhove TGL, Kobayashi K, Janda J, Van Nevel S, Vlaeminck SE, Bioresource technology 257, 266 (2018). http://doi.org/10.1016/J.BIORTECH.2018.02.047
Abstract: Autotrophic denitrification with sulfur is an underexplored alternative to heterotrophic denitrification to remove nitrate from wastewater poor in organics. The application on ion exchange regeneration water (19.432.1 mS cm−1) is novel. Three fixed bed reactors were tested at 15 °C for >4 months, inoculated with activated sludge from sewage treatment. All were fast in start-up (<10 days) with high performance (94 ± 2% removal efficiency). pH control with NaOH rendered higher nitrate removal rates than limestone addition to the bed (211 ± 13 vs. 102 ± 13 mg N L−1 d−1), related to higher pH (6.64 vs. 6.24) and sulfur surface area. Bacterial communities were strongly enriched in Sulfurimonas (6367%) and Thiobacillus (2426%). In an economic comparison, sulfur-based denitrification (5.3 kg−1 N) was 15% cheaper than methanol-based denitrification (6.22 kg−1 N) and both treatments were opex dominated (85.9 vs. 86.5%). Overall, the technological and economic feasibility should boost further implementation of sulfurotrophic denitrification.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.BIORTECH.2018.02.047
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“Temperature impact on sludge yield, settleability and kinetics of three heterotrophic conversions corroborates the prospect of thermophilic biological nitrogen removal”. Vandekerckhove TGL, De Mulder C, Boon N, Vlaeminck SE, Bioresource technology 269, 104 (2018). http://doi.org/10.1016/J.BIORTECH.2018.08.012
Abstract: In specific municipal and industrial cases, thermophilic wastewater treatment (>45 °C) might bring cost advantages over commonly applied mesophilic processes (1035 °C). To develop such a novel process, one needs sound parameters on kinetics, sludge yield and sludge settleability of three heterotrophic conversions: aerobic carbon removal, denitritation and denitrification. These features were evaluated in acetate-fed sequencing batch reactors (30, 40, 50 and 60 °C). Higher temperatures were accompanied by lower sludge production and maximum specific removal rates, resulting mainly from lower maximum growth rates. Thermophilic denitritation was demonstrated for the first time, with lower sludge production (1826%), higher nitrogen removal rates (2492%) and lower carbon requirement (40%) compared to denitrification. Acceptable settling of thermophilic aerobic (60 °C) and anoxic biomass (50 and 60 °C) was obtained. Overall, this parameter set may catalyze the establishment of thermophilic nitrogen removal, once nitritation and nitratation are characterized. Furthermore, waters with low COD/N ratio might benefit from thermophilic nitritation/denitritation.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.BIORTECH.2018.08.012
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“Modeling electron competition among nitrogen oxides reduction and N2Oaccumulation in hydrogenotrophic denitrification”. Liu Y, Ngo HH, Guo W, Peng L, Chen X, Wang D, Pan Y, Ni B-J, Biotechnology and bioengineering 115, 978 (2018). http://doi.org/10.1002/BIT.26512
Abstract: Hydrogenotrophic denitrification is a novel and sustainable process for nitrogen removal, which utilizes hydrogen as electron donor, and carbon dioxide as carbon source. Recent studies have shown that nitrous oxide (N2O), a highly undesirable intermediate and potent greenhouse gas, can accumulate during this process. In this work, a new mathematical model is developed to describe nitrogen oxides dynamics, especially N2O, during hydrogenotrophic denitrification for the first time. The model describes electron competition among the four steps of hydrogenotrophic denitrification through decoupling hydrogen oxidation and nitrogen reduction processes using electron carriers, in contrast to the existing models that couple these two processes and also do not consider N2O accumulation. The developed model satisfactorily describes experimental data on nitrogen oxides dynamics obtained from two independent hydrogenotrophic denitrifying cultures under various hydrogen and nitrogen oxides supplying conditions, suggesting the validity and applicability of the model. The results indicated that N2O accumulation would not be intensified under hydrogen limiting conditions, due to the higher electron competition capacity of N2O reduction in comparison to nitrate and nitrite reduction during hydrogenotrophic denitrification. The model is expected to enhance our understanding of the process during hydrogenotrophic denitrification and the ability to predict N2O accumulation.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1002/BIT.26512
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“CFD- and radiation field modeling of a gas phase photocatalytic multi-tube reactor”. Roegiers J, van Walsem J, Denys S, Chemical engineering journal 338, 287 (2018). http://doi.org/10.1016/J.CEJ.2018.01.047
Abstract: This paper focusses on the development of a Multiphysics model as a tool for assessing the performance of a multi-tube photoreactor. The model predicts the transient behavior of acetaldehyde concentration, as a model compound for the organic fraction of the indoor air pollutants, under varying sets of conditions. A 3D-model couples radiation field modeling with reaction kinetics and fluid dynamics in order to simulate the transport of the pollutant as it progresses through the reactor. A model-based approach is proposed to determine the layer thickness and refractive index of different P25-powder modified solgel coatings, using an optimization procedure to estimate these parameters based on UV-irradiance measurements. The radiation field model was able to accurately predict the irradiance on the catalytic surface within the reactor. Consequently, the radiation field model was used to define an irradiance dependent reaction rate constant in a coupled Multiphysics model. An optimization routine was deployed to estimate the adsorption, desorption- and photocatalytic reaction rate constants on the TiO2-surface, using experimentally determined, transient outlet concentrations of acetaldehyde. Additionally, a validation test was performed in an air-tight climate chamber at much higher flow rates, higher irradiance and realistic indoor pollutant concentrations to emphasize the reliability and accuracy of the parameters for adsorption, desorption and photocatalytic reaction. The developed model makes it possible to optimize the reactor design and scale-up for commercial applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CEJ.2018.01.047
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“Understanding the mechanisms of how poly aluminium chloride inhibits short-chain fatty acids production from anaerobic fermentation of waste activated sludge”. Chen Y, Wu Y, Wang D, Li H, Wang Q, Liu Y, Peng L, Yang Q, Li X, Zeng G, Chen Y, Chemical engineering journal 334, 1351 (2018). http://doi.org/10.1016/J.CEJ.2017.11.064
Abstract: Poly aluminum chloride (PAC) is accumulated in waste activated sludge at high levels. However, details of how PAC affects short-chain fatty acids (SCFA) production from anaerobic sludge fermentation has not been documented. This work therefore aims to fill this knowledge gap by analyzing the impact of PAC on the aggregate of sludge flocs, disruption of extracellular polymeric substances (EPS), and the bio-processes of hydrolysis, acid-ogenesis, and methanogenesis. The relationship between SCFA production and different aluminum species (i.e., Ala, Alb, and Alc) was also identified by controlling different OH/Al ratio and pH in different fermentation systems. Experimental results showed that with the increase of PAC addition from 0 to 40 mg Al per gram of total suspended solids, SCFA yield decreased from 212.2 to 138.4 mg COD/g volatile suspended solids. Mechanism exploration revealed that PAC benefited the aggregates of sludge flocs and caused more loosely-and tightly-bound extracellular polymeric substances remained in sludge cells. Besides, it was found that the hydrolysis, acidiogenesis, and methanogenesis processes were all inhibited by PAC. Although three types of Al species, i.e., Ala (Al monomers, dimer, and trimer), Alb (Al-13(AlO4Al12(OH)(24)(H2O) 7+ 12), and Alc (Al polymer molecular weight normally larger than 3000 Da), were co-existed in fermentation systems, their impacts on SCFA production were different. No correlation was found between SCFA and Ala, whereas SCFA production decreased with the contents of Alb and Alc. Compared with Alb, Alc was the major contributor to the decreased SCFA production ( R-2 = 0.5132 vs R-2 = 0.98). This is the first report revealing the underlying mechanism of how PAC affects SCFA production and identifying the contribution of different Al species to SCFA inhibition.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CEJ.2017.11.064
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“Model-based assessment of estrogen removal by nitrifying activated sludge”. Peng L, Dai X, Liu Y, Sun J, Song S, Ni B-J, Chemosphere 197, 430 (2018). http://doi.org/10.1016/J.CHEMOSPHERE.2018.01.035
Abstract: Complete removal of estrogens such as estrone (E1), estradiol (E2), estriol (E3) and ethinylestradiol (EE2) in wastewater treatment is essential since their release and accumulation in natural water bodies are giving rise to environment and health issues. To improve our understanding towards the estrogen bioremediation process, a mathematical model was proposed for describing estrogen removal by nitrifying activated sludge. Four pathways were involved in the developed model: i) biosorption by activated sludge flocs; ii) cometabolic biodegradation linked to ammonia oxidizing bacteria (AOB) growth; iii) non growth biodegradation by AOB; and iv) biodegradation by heterotrophic bacteria (HB). The degradation kinetics was implemented into activated sludge model (ASM) framework with consideration of interactions between substrate update and microorganism growth as well as endogenous respiration. The model was calibrated and validated by fitting model predictions against two sets of batch experimental data under different conditions. The model could satisfactorily capture all the dynamics of nitrogen, organic matters (COD), and estrogens. Modeling results suggest that for El, E2 and EE2, AOB-linked biodegradation is dominant over biodegradation by HB at all investigated COD dosing levels. However, for E3, the increase of COD dosage triggers a shift of dominant pathway from AOB biodegradation to HB biodegradation. Adsorption becomes the main contributor to estrogen removal at high biomass concentrations. (C) 2018 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CHEMOSPHERE.2018.01.035
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“Determinants of internal governance quality : evidence from corporations in Ethiopia”. Adane YG, Engida TG, Asfaw YA, Azadi H, Van Passel S, Cogent economics &, finance 6, 1537051 (2018). http://doi.org/10.1080/23322039.2018.1537051
Abstract: The study analysed the factors that affect the internal governance quality of corporations in Ethiopia. It performed an ordered logistic regression analysis on a randomly selected sample of 76 corporations to analyse the effect of the ownership structure, form of ownership (private or government), leverage, corporate size, and sales growth on the internal governance quality score (IGQS). The governance quality score was measured using 20 indices categorized into four perspectives: disclosure, board characteristics, ethics, and shareholder rights. In this study, a significant positive effect of the corporate size and sales growth on the IGQS was found. In addition, government-owned corporations were found to perform better than privately owned corporations. It is recommended that appropriate authorities and officials should encourage the use of the corporate governance system in privately owned corporations and the convergence of internal governance quality of the two groups of corporations to the highest level.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
DOI: 10.1080/23322039.2018.1537051
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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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