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Pacquets, L. |
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Towards stable Cu-Ag bimetallic nanoparticles to boost the electrocatalytic CO2 reduction |
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Doctoral thesis |
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2022 |
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xvi, 188 p. |
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Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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Ever since the industrial revolution, the emission of greenhouse gasses dramatically increased, resulting in high CO2 concentration in the atmosphere. The electrochemical conversion of CO2 to value added products, such as carbon monoxide, formic acid, methane, ethylene and ethanol is a very promising strategy to inhibit CO2 emissions. Nevertheless, at the moment, the electrochemical CO2 reduction (eCO2R) is not yet industrially viable, mainly due to the lack of good electrocatalysts. On the other hand, core-shell nanoparticles (NPs) have emerged over the last couple of years as promising candidates. It is believed that bimetallic enhancement effects are behind the improved performance of these core-shell NPs when compared to the individual metals. Although widely investigated, there are still some remaining issues and/or open questions. Indeed, the development of a robust and straightforward synthesis method along with fundamental insight into their resistance towards electrochemical stress remains absent. A good control over morphology, size and composition is key in determining which properties are beneficial for the eCO2R. Since these catalysts are designed to be implemented in electrolyzers, they have to maintain long-term performance. This makes the design of a reproducible method, unveiling structure-performance relationships the effect of electrochemical stress, a crucial aspect. Exploring and modifying existing synthesis methods, have led to the acquisition of a robust and reproducible synthesis method where thermal decomposition of the Cu core is combined with the galvanic replacement of Ag in organic solvents. The implementation of this method has led to the design of a wide variety of Cu-Ag bimetallic NPs and enabled to investigate their composition-selectivity profile. Introducing Ag on Cu suppressed hydrogen and increased the CO formation. CO production was boosted by using Cu@Ag core-shells and was promoted even more by changing the type of electrolyte. As these nanoparticles suffered from degradation, the 3D mapping of the structural changes of Cu@Ag core-shells under operating conditions led to the hypothesis of a two-step degradation mechanism where initially Cu leaching was observed with the subsequent sintering of the Ag shells. One approach to avoid this electrochemical degradation, investigated in this research, was the application of an ultrathin carbon layer to protect the active layer. This ultrathin carbon layer operated as a protective layer, suppressing hydrogen production and increasing the stability of the electrocatalyst. In conclusion, the product selectivity can be tuned by using different Cu-Ag bimetallic nanoparticles synthesized through a robust method. Their unique degradation pathway of Cu@Ag core-shell nanoparticles has led to the proposition of a more accurate stabilization strategy. These findings can contribute significantly in the quest for improved electrocatalysts for the eCO2R. |
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UA @ admin @ c:irua:190236 |
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7221 |
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Gielis, J.; Shi, P.; Caratelli, D. |
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Universal equations : a fresh perspective |
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A1 Journal article |
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2022 |
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Growth and Form |
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A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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A uniform description of natural shapes and phenomena is an important goal in science. Such description should check some basic principles, related to 1) the complexity of the model, 2) how well its fits real objects, phenomena and data, and 3) ia direct connection with optimization principles and the calculus of variations. In this article, we present nine principles, three for each group, and we compare some models with a claim to universality. It is also shown that Gielis Transformations and power laws have a common origin in conic sections |
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UA @ admin @ c:irua:189317 |
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7224 |
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Magalhães Cunha, S. |
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Wave-packet dynamics and electronic transport properties in 2D materials |
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Doctoral thesis |
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2022 |
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219 p. |
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Doctoral thesis; Condensed Matter Theory (CMT) |
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This piece of work is twofold. First, the time evolution of wave-packets in 2D systems is analyzed by the Split-Operator technique in three different scenarios: in multilayer phosphorene, the transient oscillations in the time-dependent average of position and momentum were observed due to the zitterbewegung effect, and the wave packet propagates non-uniformly along the space deforming itself into an elliptical shape. These results were corroborated by the Green’s function formalism except for large values of the wave-vector and long times; in 2D semiconductor quantum wires (QWs) with anisotropic effective masses and different angle orientations with respect to the anisotropic axis. We have shown that the greater this angle, the smaller is the energy levels spacing implying in an increase of the accessible electronic states. Additionally, for non-null magnetic field, the quantum Hall edge states are significantly affected by the edge orientation. In the anisotropic case damped oscillations in the average values of velocity in both x and y directions where obtained. Theses oscillations are originated by the QW geometry but also from subwavepackets with different momentum orientations, whereas for isotropic QWs the wavepacket disperses without splitting; in the third scenario the split-operator technique was used to study the Landau levels, the wave packet trajectories and velocities of electrons in graphene at low-energy regime described by a modified Dirac equation where the momentum-operator is written in a generalized form as result of applying the position-dependent translation operator formalism (PDTO). In the second part of this thesis, the electronic and tunneling properties of α − T3 lattices were studied. Electrons in these lattices behave analogous to integer-spin Dirac Fermions. The presence of a third atomic site in the unit cell leads to a flat band in the energy spectrum, providing unique electronic and tunneling properties. The presence of a super-periodic potential and the inclusion of symmetry-breaking terms results in deviations of the atomic equivalence between the atomic sites affecting the Dirac points and the band-gap. Small deviations in the equivalence between the atomic sites and the number of barriers change the transmission properties in these lattices. Additionally, new tunneling regions are possible by adjusting the symmetry between the atomic sites and affect the omnidirectional total transmission called super-Klein tunneling observed in these lattices. We compare those results to the tunneling probabilities through regions where the energy spectrum changes from linear with a middle flat band to a hyperbolic dispersion. |
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UA @ admin @ c:irua:189191 |
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7227 |
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Van Alphen, S. |
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Modelling plasma reactors for sustainable CO2 conversion and N2 fixation |
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Doctoral thesis |
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2023 |
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202 p. |
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Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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200 years ago, humanity started the industrial revolution by discovering fossil fuels, which lead to unprecedented technological advancements. However it has become alarmingly clear that the major environmental concerns associated with fossil fuels require a short-term transition from a carbon-based energy economy to a sustainable one based on green electricity. A key step concerning this transition exists in developing electricity-driven alternatives for chemical processes that rely on fossil fuels as a raw material. A technology that is gaining increasing interest to achieve this, is plasma technology. Using plasmas to induce chemical reactions by selectively heating electrons in a gas has already delivered promising results for gas conversion applications like CO2 conversion and N2 fixation, but plasma reactors still require optimization to be considered industrially competitive to existing fossil fuel-based processes and emerging other electricity-based technologies. In this thesis I develop computational models to describe plasma reactors and identify key mechanisms in three different plasma reactors for three different gas conversion applications, i.e. N2 fixation, combined CO2-CH4 conversion and CO2 splitting. I first developed models to describe a new rotating gliding arc (GA) reactor operating in two arc modes, which, as revealed by my model, are characterized by distinct plasma chemistry pathways. Subsequently, my colleague and I study the quenching effect of an effusion nozzle to this rotating GA reactor, reaching the best results to date for N2 fixation into NOx at atmospheric pressure, i.e., NOx concentrations up to 5.9%, at an energy cost down to 2.1 MJ/mol. Afterwards, I investigate the possible improvement of N2 admixtures in plasma-based CO2 and CH4 conversion, as significant amounts of N2 are often found in industrial CO2 waste streams, and gas separations are financially costly. Through combining my models with the experiment from a fellow PhD student, we reveal that moderate amounts of N2 (i.e. around 20%) increase both the electron density and the gas temperature to yield an overall energy cost reduction of 21%. Finally, I model quenching nozzles for plasma-based CO2 conversion in a microwave reactor, to explain the enhancements in CO2 conversion that were demonstrated in experiments. Through computational modelling I reveal that the nozzle introduces fast gas quenching resulting in the suppression of recombination reactions, which have more impact at low flow rates, where recombination is the most limiting factor in the conversion process. |
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UA @ admin @ c:irua:194811 |
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7270 |
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Wang, J. |
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Plasma catalysis : study of CO2 reforming of CH4 in a DBD reactor |
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Doctoral thesis |
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2022 |
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XVI, 232 p. |
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Doctoral thesis; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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The plasma-based dry reforming in a dielectric barrier discharge (DBD) reactor is important to achieve sustainable goals, but many challenges remain. For example, the conversion and energy yield of DBD reactors are relatively low, and the catalysts or packing materials used in existing studies cannot improve them, possibly due to the unsuitable properties and structures of catalysts or packing materials for plasma processes. In order to study the effect of catalyst structure on plasma-based dry reforming, a controllable synthesis of the catalyst supports or templates was explored. In Chapter 2, an initially immiscible synthesis method was proposed to synthesize uniform silica spheres, which can replace the organic solvent-based Stöber method to successfully synthesize silica particles with the same size ranges as the original Stöber process without addition of organic solvents. Using the silica spheres as templates, 3D porous Cu and CuO catalysts with different pore sizes were synthesized in Chapter 3 to study the effect of catalyst pore size on the plasma-catalytic dry reforming. In most cases, the smaller the pore size, the higher the conversion of CH4 and CO2 due to the reaction of radicals and ions formed in the plasma. An exception are the samples synthesized from 1 μm silica, which show better performance due to the electric field enhancement for pore sizes close to the Debye length. Besides the pore size, the particle diameter of the catalyst or packing is also one of the important factors affecting the interaction between plasma and catalyst. In Chapter 4, SiO2 spheres (with or without supported metal) were used to study the effect of different support particle sizes on plasma-based dry reforming. We found that a uniform SiO2 packing improves the conversion of plasma-based dry reforming. The conversion of plasma-based dry reforming first increases and then decreases with increasing particle size, due to the balance between the promoting and hindering effect of the particle filling on the plasma discharge. Chapter 5 is to improve the design of the DBD reactor itself, in order to try to increase its low energy yield. Some stainless steel rings were put over the inner electrode rod of the DBD reactor. The presence of rings increases the local electric field, the displaced charges and the discharge fraction, and also makes the discharge more stable and with more uniform intensity. The placement of the rings improves the performance of the reactor at 30 W supplied power. |
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UA @ admin @ c:irua:194045 |
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7273 |
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Kovács, A. |
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A structured methodology for natural deep eutectic solvent selection and formulation for enzymatic reactions |
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Doctoral thesis |
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2023 |
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viii, 216 p. |
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Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
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Natural deep eutectic solvents (NADES) show great promise as media for enzymatic reactions in areas where (bio)compatibility with natural or medicinal products is a must. While in theory they can be tailored to the intended reaction to ensure optimized yields, the knowledge to date is predominantly empirical, with some mechanistic reports providing a fragmented view at best. Therefore, it is not easy to explain experimental observations, let alone make predictions. The aim of this study was to develop a structured, holistic understanding of the effects of NADES media on enzymatic reactions, distinguishing between effects on solubility, solvation, viscosity, inhibition and denaturation. Experimental and computational chemistry methods were combined to separately study the interactions between enzyme, substrate, and NADES as reaction media. The initial enzyme activity and the final conversion of vinyl laurate transesterification by immobilized Candida antarctica lipase were studied experimentally. The direct effect of NADES on the same enzyme was modeled by molecular dynamics simulation. The effect of solubility was studied by both experimental and computational methods. To predict the solubility and viscosity of NADES, data-driven models were developed by combining group contribution and machine learning methods, based on the accumulated experimental knowledge on NADES found in the literature. Finally, the composed relationships and prediction models were applied to the practical example of deacetylation of mannosylerythritol lipids (MELs). The experimental findings show that the chosen NADES system has a significant effect on both the apparent initial activity and the final conversion. However, in the simulations, the enzyme retains its original structure; moreover, NADES has an additional stabilizing effect on the enzyme. In addition, changes in the molar ratio of the compounds in NADES do not show a significant effect on the stability of the enzyme. These results indicate that the main effect of NADES on the reaction is mainly related to the substrate-solvent interactions (solvation energy) and the viscosity of the system. On the other hand, the experimental results only confirmed the significance of solvation, viscosity did not show a clear correlation with the studied reaction parameters. The machine learning models built for solubility and viscosity gave quantitative predictions of these properties. The accumulated knowledge was used to optimize the yield in the deacetylation reaction of MELs. The combination of these methods provides fundamental knowledge about the effect of NADES on biocatalysis, but the results are also applicable to other uses of NADES. |
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UA @ admin @ c:irua:194886 |
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7276 |
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De Backer, J. |
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The versatile nature of cytoglobin, the Swiss army knife among globins, with a preference for oxidative stress |
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Doctoral thesis |
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2023 |
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XVIII, 232 p. |
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Doctoral thesis; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Proteinscience, proteomics and epigenetic signaling (PPES) |
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Since its discovery 20 years ago, many studies have been performed to gain insight into the functional role of cytoglobin (Cygb). However, Cygb has been proven to be a promiscuous protein. Yet, there is a consensus that Cygb is a cytoprotective protein involved in redox homeostasis. CYGB is a ubiquitously expressed hexacoordinated globin that is highly expressed in melanocytes and is often found to be downregulated during melanocyte-to-melanoma transition. In Chapter III, we investigated the molecular mechanism through which CYGB could be involved in redox regulation. Here, we showed that CYGB contains two redox-sensitive cysteine residues and that the formation of an intramolecular disulfide bridge resulted in the heme group becoming more accessible to external ligands. This supports the hypothesis that Cys38 and Cys83 serve as sensitive redox sensors. In Chapter IV we showed that CYGB mRNA and protein levels were elevated upon exposure to hypoxia. Interestingly, this upregulation was most likely HIF-2α-dependent. We propose that in melanoma, HIF-2α, rather than HIF-1α, positively regulates CYGB under hypoxic conditions in a cell type specific way. In Chapter V, the cytotoxic effect of indirect NTP treatment in two melanoma cell lines with divergent endogenous CYGB expression levels was investigated. We confirmed that NTP endows cytotoxicity that induces cell death through apoptosis and that this was mediated through the production of ROS. Moreover, we showed that CYGB protects melanoma cells from ROS-induced apoptosis by the scavenging of ROS. Interestingly, CYGB expression influenced the expression of NRF2 and HO-1. We identified the lncRNA MEG3 as a possible mechanism through which NRF2 expression and its downstream target HO-1 can be regulated by CYGB. In chapter VI, increased basal ROS levels and higher degree of lipid peroxidation upon RSL3 treatment contributed to the increased sensitivity of CYGB knockdown G361 cells to ferroptosis. Furthermore, transcriptome analysis demonstrates the enrichment of multiple cancer malignancy pathways upon CYGB knockdown, supporting a tumor-suppressive role for CYGB. Remarkably, CYGB expression regulation was identified as a critical determinant of the ferroptosis–pyroptosis therapy response. This suggests that CYGB is involved in the regulation of multiple modes of programmed cell death. FInally, we sought to delineate the RONS that are responsible for plasma-induced ICD. Our results highlight the importance of the short-lived species. Furthermore, we are first to demonstrate that NTP-created vaccine is safely prepared and offers complete protection. Moreover, we provide conclusive evidence that direct application of NTP induces ICD in melanoma. |
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UA @ admin @ c:irua:193568 |
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7277 |
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Penders, A.G. |
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Microstructural investigation of irradiation assisted stress corrosion cracking mechanisms based on focused ion beam analysis of tested and industrial specimens |
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Doctoral thesis |
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2022 |
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xxxviii, 226 p. |
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Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Irradiation assisted stress corrosion cracking (IASCC) is an intergranular cracking effect which can occur in heavily irradiated internal structural components of nuclear reactor cores. It is a complex phenomenon which is not yet fully understood because it occurs through an interplay of several material degradation processes. The factors that influence IASCC susceptibility include irradiation damage (neutrons and other irradiation particles stemming from the nuclear fission reaction), the operating temperature of the nuclear reactor, water corrosion, operating stresses, and the composition of materials susceptible to IASCC. Such materials are typically fabricated from austenitic stainless steels because of their relatively high strength, ductility, and fracture toughness. However, besides excellent metallurgical and corrosion resistant qualities, the operating conditions may still cause severe material degradation and component failure, which is extremely important for nuclear power plant safety and lifetime managements. Despite much accumulated data in the literature, both crack initiation and crack propagation mechanisms still need to be further elucidated. To that end, a probabilistic fracture model entitled the subcritical crack propagation (SCP) was recently developed, which assumes that the oxidized part of stainless steel in front of the crack plays an essential role in the crack initiation and crack propagation in sample failures. Still, despite a very good agreement with experimental observations, the SCP model but also other contemporary models favoured within the literature, require further experimental verification to what concerns the investigation of (IA)SCC. To that end, the main objective of this doctorate was to utilize experimental instrumentations like SEM, FIB-SEM and (S)TEM to conduct the investigation of the crack initiation and propagation processes in both tested and industrial specimens. Some of the investigated materials were retrieved within a nuclear reactor and are thus considered as unique test material to investigate the material degradation processes relevant for cracking. Other specimens were tailor-made to simulate the cracking processes of irradiated materials in otherwise un-irradiated materials. The newly acquired experimental results in this doctorate help rationalize existing models and methodologies used in the literature to analyse the IASCC failures of structural materials of reactor components. These results also facilitate in the development of predictive methodologies and mitigation strategies towards IASCC cracking and provide more information on IASCC from a microstructural perspective. |
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UA @ admin @ c:irua:192431 |
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7323 |
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Khan, S.U. |
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Singlet oxygen-based photoelectrocatalysis : from photosensitizer structures to plasmonic enhancement |
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Doctoral thesis |
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2023 |
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182 p. |
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Doctoral thesis; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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Singlet molecular oxygen (1O2) has continuously attracted researchers' interest because of its involvement in various processes, such as in photodynamic reactions in biological and chemical systems. 1O2 is an effective electrophile and potent oxidizing agent and can be easily generated by photosensitization via the illumination of organic dyes with visible light. As described in Chapter 1, 1O2 has gained prominence in various applications such as wastewater treatment, photodynamic therapy of cancer, organic synthesis, and recently developed 1O2-based photoelectrochemical (PEC) sensing of phenolic compounds. Phenolic compounds are a potential source of contaminants that originates from industrial effluents and waste products of chemical and pharmaceutical industries. These phenolic compounds pose severe threats to humans and aquatic life after reaching the environment. Therefore, it is imperative to develop photoactive materials that efficiently generate 1O2 and oxidize phenolic compounds and antibiotics. The existing 1O2 generating photosensitizers (PSs) include porphyrins, phthalocyanines (Pcs), subphthalocyanines (SubPcs), and other dyes such as derivatives of xanthene (e.g., Rose Bengal (RB)), and fluorinated boron-dipyrromethene (BODIPYs), and phenothiazinium dyes (e. g. Methylene Blue (MB)) which display long-lived triplet excited state and can be used in 1O2-based applications. This thesis focuses on preparing efficient hybrid materials based on newly synthesized Pcs, different surface area titanium dioxide (TiO2) and plasmonic gold nanoparticles (AuNPs) for their use in the PEC detection of phenolic compounds. The first focus was on developing a fast amperometric method to test the photo-electrocatalytic activity of 1O2 producing PSs dissolved in MeOH based on the redox cycling of an electroactive phenolic compound, hydroquinone (HQ) (Chapter 2). This method of testing PSs does not require the accumulation of a reaction product since the amperometric signal develops near instantly when the light is on, which enables dynamic monitoring of a PSs activity at varying conditions in a single experiment. This method was crucial to measure high 1O2 quantum yield and low yield in the same experimental conditions. Moreover, the obtained results revealed a range of working parameters affecting the PEC activity of PSs. The next goal was to immobilize tert-butyl substituted aluminum Pc (t-BuPcAlCl) on the solid support, which showed a high 1O2 quantum yield. However, before immobilizing Pc on a solid support such as TiO2, it is essential to know the electronic energy level of Pcs for the possible electron transfers from Pcs to TiO2. Therefore, Chapter 3 explored the (spectro)electrochemical properties of t-BuPcAlCl Pc. Next, in Chapter 4, t-BuPcAlCl Pc and other tert-butyl substituted Pcs with Zn central metal, t-BuPcZn, and its metal-free derivative t-BuPcH2 were immobilized on different surface area TiO2. The PEC activity of immobilized Pcs on TiO2 toward different phenols and antibiotics was studied, and the action mechanism was revealed and compared with sterically hindered fluorinated Pc F64PcZn. In the final part of this thesis plasmonic AuNPs were introduced combined with trimethylsilane-protected acetylene functionalized ZnPc (TMSZnPc) to study the synergistic effect that boosts the overall activity toward the detection of phenols under visible light illumination (Chapter 5) . The TMSZnPc was coupled with AuNPs via a click chemistry approach. The 1O2 quantum yield of TMSZnPc improved significantly after conjugating with AuNPs, and, subsequently, the PEC activity for detecting HQ. The theoretical and experimental investigation demonstrated that the plasmonic enhancement of TMSZnPc is driven by the near-field mechanism. This shows the importance of plasmonic AuNPs with other photoactive species for their use in 1O2-based applications. The fundamental knowledge obtained in this doctoral study will ultimately deepen the understanding of developing 1O2-based PEC sensors for detecting phenolic compounds and pharmaceuticals in the wastewater stream, helping to choose efficient materials and, in the last instance, a more sustainable future especially access to clean water for everyone. |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:193342 |
Serial |
7337 |
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Author |
Larraín, M. |
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Title |
Recycling of plastics : linking technical, economic and policy aspects of post-consumer plastic packaging |
Type |
Doctoral thesis |
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Year |
2022 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
x, 165 p. |
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Keywords |
Doctoral thesis; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
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Abstract |
The rise in plastic packaging production and disposal has encouraged the progress of recycling technologies and aroused policy discussion on how to increase recycling rates. However, the effect that these policy instruments will have on the development of the different recycling technologies has not been studied holistically yet. This dissertation explores how new and existing technologies will behave under the market and policy conditions observed at present and after the implementation of the policy instruments that are under discussion. The technologies that are analyzed in this thesis are mechanical recycling and thermochemical recycling of post-consumer polyolefin waste. Using a techno-economic assessment that takes into account the physical properties of the different plastic fractions and their contamination level, the study shows that both mechanical and thermochemical recycling can be profitable if oil prices remain steady or increase. Specifically, mechanical recycling will show better results than thermochemical recycling for plastic fractions with low contamination levels. On the contrary, thermochemical recycling is more profitable for fractions with a higher contamination level from which high-quality products cannot be obtained with mechanical recycling, such as PE films. Moreover, it demonstrates that besides the oil prices and sorted waste prices, waste purity and the plant capacity are the variables that influence more the net present value of thermochemical recycling and the labor cost and waste purity the ones of mechanical recycling. The thesis explores the dynamics between the stakeholders of the circular value chain and predicts the recycling rates under the implementation of several policy instruments. This is done with a supply chain equilibrium model, based on the extended producer responsibility scheme implemented in Flanders, that uses as an input the cost structures of mechanical and thermochemical recycling obtained from the techno-economic assessments. Direct interventions like recycled content standards, can decouple the recycling industry from the oil market, but in the long term, they may not present incentives to achieve recycling levels beyond the targeted amounts and thus limit technological innovation. On the contrary, economic interventions such as taxes, create economic incentives for recycling and allow fund collection from the government but leave the recycled levels dependent on external markets. Results also show that higher recycling rates does not necessarily mean better environmental performance. Therefore, when designing circular economy policies, policymakers should carefully analyze whether the intention is to increase circularity or improve the sustainability of the value chains. |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:191730 |
Serial |
7366 |
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Author |
Tschulkow, M. |
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Title |
A techno-environmental economic assessment of a lignin-first biorefinery : a dynamic and prospective framework for emerging technologies |
Type |
Doctoral thesis |
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Year |
2022 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
175 p. |
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Keywords |
Doctoral thesis; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
Novel emerging biorefinery technologies have gained interest and have the potential to tackle several sustainability challenges in our society. A lignin-first biorefinery process – reductive catalytic fractionation (RCF) – is currently under development with the aim to process wood into high-value end-products that replace highly polluting fossil oil-based products. However, such emerging technologies are not matured yet, holding a certain degree of technological, economic, and environmental uncertainty. Hence, an appropriate assessment method is required to assess techno-economic feasibility and environmental impacts of emerging uncertain technologies (e.g lignin-first RCF process). This dissertation aims to develop an integrated techno-environmental economic assessment framework to assess emerging technologies dynamically and prospectively from economic and environmental points of view. First, a techno-economic assessment (TEA) is performed to assess the economic feasibility and the most influential economic and technological parameters of the lignin-first RCF biorefinery taking the whole wood value chain into account. By making the relations across the wood value chain, the scale of the biorefinery, wood species, and output prices highly determine the economic feasibility. The economic feasibility can be reached by a sufficient capacity level which depends on wood species-specific conditions. Also, waste wood proves to be the most profitable feedstock in comparison to virgin wood. Second, an analytical real options analysis (ROA) is performed taking two correlated market uncertainties and the value of flexibility into account to identify the optimal investment decision in an RCF biorefinery. Two different investment options, separated and united investments in harvesting equipment and RCF biorefinery, are analyzed. In both scenarios, market uncertainty postpones the investment. When both investment decisions are united, the probability of investment increases in comparison to separated investments. The study reveals that RCF has the potential to stimulate investments within the wood value chain. Third, a consequential life cycle assessment (LCA) is performed to assess the carbon emissions and the environmental consequences of the lignin-first RCF process and its products. The study reveals that at the current stage RCF products have higher carbon emissions than their alternative counterparts. Several options to improve the environmental performance are discussed such as different RCF technology configurations, targeting different RCF products with the ability to replace higher polluting alternative counterparts on the markets. Other discussion points such as transportation type and the distance, (in-)direct land-use change, the use stage and disposal stages implications, and a more comprehensive environmental view of the RCF products, show the potential to improve the environmental performance of the RCF technology. Overall, the study shows that the RCF process can be environmentally desirable if the appropriate RCF configuration and products are chosen. Finally, the above-mentioned methods – techno-economic assessment, analytical real options analysis, and consequential life cycle assessment – are uniquely integrated within the newly developed integrated assessment framework. The framework has the aim to complement the shortcomings and combine the advantages of all three methods. The framework assesses emerging technologies to give predictive insights about the time-specific economic and environmental performance under the newly developed three threshold conditions: technological readiness, economic feasibility, and environmental desirability. The developed integrated assessment framework assesses dynamically and prospectively the RCF biorefinery implementation under Belgian conditions. It reveals that the economic feasibility increases and carbon emissions decrease over time. The RCF biorefinery fulfills all three threshold conditions – technological readiness, economic feasibility, and environmental desirability – consecutively. The newly developed integrated assessment framework offers decision support to several stakeholders of emerging technologies starting from low technology readiness level (TRL). Practitioners such as the technology developers, researchers, and policymakers can use the framework to evaluate emerging technologies that deal with high levels of technological, economic, and environmental uncertainties. The framework assesses emerging technologies on a detailed level to give decision-makers in-depth insights into the intertwined nature of the technological, economic, and environmental dimensions. It offers insights into the expected time-specific economic and environmental performances, potential, and challenges of the emerging technology to further improve the technology and direct R&Ds along the right path. |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:188968 |
Serial |
7369 |
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Author |
Reggers, C.; Van Grieken, R. |
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Title |
2,2′-Diaminodiethylamine cellulose powder for trace metal preconcentrations from water |
Type |
A3 Journal article |
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Year |
1984 |
Publication |
Fresenius' Zeitschrift für analytische Chemie |
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Volume |
317 |
Issue |
5 |
Pages |
520-526 |
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Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Cellulose powder with 2,2′-diaminodiethylamine (DEN) functional groups exhibits efficient complexation of transition metal cations. Collection yields above 85 % are obtained up to a chelation capacity of 1.5 meq per gram. Since a good collection is obtained for a pH up from 5, no pH adjustments have to be made for natural water samples. The cellulose-DEN powder is insensitive to abundant substances like alkali and alkaline earth ions, and humic matter. Some cations can be eluted efficiently in a small volume of HNO3. Blank concentration levels from the cellulose-DEN powder are reported. |
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2004-11-17 |
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0016-1152 |
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no |
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UA @ admin @ c:irua:116640 |
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7383 |
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Author |
Shi, X.; Ronsse, F.; Roegiers, J.; Pieters, J.G. |
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Title |
3D Eulerian-Eulerian modeling of a screw reactor for biomass thermochemical conversion. Part 1: solids flow dynamics and back-mixing |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Renewable energy |
Abbreviated Journal |
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Volume |
143 |
Issue |
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Pages |
1465-1476 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Three-dimensional (3D) computational fluid dynamics (CFD) simulations were performed to study solids flow dynamics and solids back-mixing behavior in a screw reactor (designed for thermal conversion of dry biomass particles) based on the Eulerian-Eulerian method. Simulation results were compared against experimental data with respect to filling degree and mean residence time of particles. The mean deviations for filling degree and for mean residence time between simulation and experiment were about 0.01 and 11.4 s, respectively, which shows that the model is reasonably accurate in predicting solids flow behavior in the screw reactor. The solids flow dynamics inside the reactor were discussed. The solids residence time distribution (RTD) was calculated and the degree of solids back-mixing in the forward transportation direction of the reactor was analyzed. It was found that solids being flung over the shaft and solids back-leakage, resulting from the low solids forward transportation velocity at the clearance between the flight and the bottom shell of the screw reactor, were responsible for solids back-mixing. The degree of solids back-mixing can be reduced at higher screw rotating speeds when keeping inlet mass flow rate of solids constant. (C) 2019 Elsevier Ltd. All rights reserved. |
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000482686100039 |
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2019-05-28 |
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0960-1481 |
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UA library record; WoS full record; WoS citing articles |
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no |
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UA @ admin @ c:irua:162757 |
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7384 |
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Author |
Van Grieken, R. |
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2014 Award for best referee of X-Ray Spectrometry |
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Editorial |
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2014 |
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X-ray spectrometry |
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43 |
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6 |
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311-311 |
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Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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000344178700001 |
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2014-09-27 |
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0049-8246 |
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UA library record; WoS full record |
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no |
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UA @ admin @ c:irua:121210 |
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7385 |
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Author |
Kocabas, T.; Cakir, D.; Gulseren, O.; Ay, F.; Perkgoz, N.K.; Sevik, C. |
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Title |
A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Nanoscale |
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Volume |
10 |
Issue |
16 |
Pages |
7803-7812 |
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A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, , due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature of PBi along the armchair direction was predicted to be as low as 1.5 W m(-1) K-1, whereas that of P was predicted to be 21 W m(-1) K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the values of all the considered materials as = c(1) + c(2)/m(2), in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications. |
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000431030000054 |
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2018-03-22 |
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2040-3364; 2040-3372 |
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UA library record; WoS full record; WoS citing articles |
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Call Number |
UA @ admin @ c:irua:193785 |
Serial |
7388 |
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Shi, P.; Ratkowsky, D.A.; Li, Y.; Zhang, L.; Lin, S.; Gielis, J. |
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Title |
A general leaf area geometric formula exists for plants evidence from the simplified Gielis equation |
Type |
A1 Journal article |
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2018 |
Publication |
Forests (19994907) |
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9 |
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11 |
Pages |
714 |
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A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Plant leaves exhibit diverse shapes that enable them to utilize a light resource maximally. If there were a general parametric model that could be used to calculate leaf area for different leaf shapes, it would help to elucidate the adaptive evolutional link among plants with the same or similar leaf shapes. We propose a simplified version of the original Gielis equation (SGE), which was developed to describe a variety of object shapes ranging from a droplet to an arbitrary polygon. We used this equation to fit the leaf profiles of 53 species (among which, 48 bamboo plants, 5 woody plants, and 10 geographical populations of a woody plant), totaling 3310 leaves. A third parameter (namely, the floating ratio c in leaf length) was introduced to account for the case when the theoretical leaf length deviates from the observed leaf length. For most datasets, the estimates of c were greater than zero but less than 10%, indicating that the leaf length predicted by the SGE was usually smaller than the actual length. However, the predicted leaf areas approximated their actual values after considering the floating ratios in leaf length. For most datasets, the mean percent errors of leaf areas were lower than 6%, except for a pooled dataset with 42 bamboo species. For the elliptical, lanceolate, linear, obovate, and ovate shapes, although the SGE did not fit the leaf edge perfectly, after adjusting the parameter c, there were small deviations of the predicted leaf areas from the actual values. This illustrates that leaves with different shapes might have similar functional features for photosynthesis, since the leaf areas can be described by the same equation. The anisotropy expressed as a difference in leaf shape for some plants might be an adaptive response to enable them to adapt to different habitats. |
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000451310300054 |
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2018-11-21 |
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1999-4907 |
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UA library record; WoS full record; WoS citing articles |
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no |
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Call Number |
UA @ admin @ c:irua:156324 |
Serial |
7389 |
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Desmet, N.; Touchant, K.; Seuntjens, P.; Tang, T.; Bronders, J. |
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Title |
A hybrid monitoring and modelling approach to assess the contribution of sources of glyphosate and AMPA in large river catchments |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The science of the total environment |
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573 |
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1580-1588 |
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A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Large river catchments with mixed land use capture pesticides from many sources, and degradable pesticides are converted during downstream transport. Unravelling the contribution of pesticide source and the effect of degradation processes is a challenge in such areas. However, insight and understanding of the sources is important for targeted managen-lent, especially when water is abstracted from the river for drinking water production. The river Meuse is such a case. A long-term monitoring data set was applied in a modelling approach for assessing the contribution of waste water treatment plants (WWTPs) and tributaries (sub-basins) to surface water contamination, and to evaluate the effect of decay on the downstream concentrations of glyphosate and AMPA at the point of drinking water abstraction. The results show that WWTPs are important contributors for glyphosate and AMPA in large river catchments with mixed land uses. In the studied area, the river Meuse in the Netherlands, the relative contribution of WWTP effluents is above 29% for glyphosate and around 12% for AMPA. Local industries are found to be potentially big contributors of AMPA. Glyphosate entering the river system is gradually converted to AMPA and other degradation-productions, which results in downstream loads that are considerably lower than the sum of all influxes. In summer when the travel time is longer due to lower discharge, the first order decay of glyphosate in the river Meuse is estimated to result in about 50% reduction of the downstream glyphosate concentrations over a river stretch of 250 km. The contribution of glyphosate decay to the observed AMPA concentrations ranges between 2% and 10%. Contributions are sensitive to seasonal variations in discharge that influence the concentrations through dilution and degradation. (C) 2016 Elsevier B.V. All rights reserved. |
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000390071000153 |
Publication Date |
2016-10-08 |
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0048-9697; 1879-1026 |
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UA library record; WoS full record; WoS citing articles |
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Call Number |
UA @ admin @ c:irua:140296 |
Serial |
7391 |
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| Permanent link to this record |
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Author |
De Meyer, S.; Vanmeert, F.; Janssens, K.; Storme, P. |
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Title |
A mobile scanner for xrpd-imaging of paintings in transmission and reflection geometry |
Type |
P1 Proceeding |
| |
Year |
2017 |
Publication |
ACTA ARTIS ACADEMICA 2017: PAINTING AS A STORY
T2 – 6th Interdisciplinary ALMA Conference, JUN 01-03, 2017, Brno, CZECH REPUBLIC |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
29-38 |
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Keywords |
P1 Proceeding; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
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Abstract |
In this paper the possibilities and limitations of a non-invasive prototype of macroscopic X-ray powder diffraction scanning device employed in transmission and reflection mode are demonstrated. Contrarily to e.g. macroscopic X-ray fluorescence scanners, which gather information on the elemental level, the prototype instrument allows to obtain information on the crystallographic structure of the components. When applied to cultural heritage artefacts, it becomes possible to identify and localize crystalline pigments. Furthermore, it became clear that different information can be available depending on the geometry of the scanner components. In transmission mode information over the entire stratigraphy of the painting is gathered, which is useful to e.g. identify background substrates and major pigments. On the other hand, reflection-XRPD is a surface-sensitive technique and allows the identification of pigments and degradation products located on the surface. The data acquired during both experiments can be presented as two-dimensional distribution maps which show the spatial distribution of every identified pigment. The complementary nature of transmission and reflectionmode makes it possible to gain more insight into the stratigraphy of the painting which is valuable information for conservation and restoration scientists. |
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Wos |
000430517600002 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-80-87108-75-8 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:189869 |
Serial |
7392 |
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Author |
Nelen, D.; Manshoven, S.; Peeters, J.R.; Vanegas, P.; D'Haese, N.; Vrancken, K. |
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Title |
A multidimensional indicator set to assess the benefits of WEEE material recycling |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of cleaner production |
Abbreviated Journal |
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Volume |
83 |
Issue |
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Pages |
305-316 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
EU strategies for waste management have long recognized the key role of recycling to move towards sustainable consumption and production. This resulted in a range of regulatory measures, among which the Waste Electrical and Electronic Equipment (WEEE) directive, which sets weight-based targets for recovery, preparation for re-use and recycling. The increasing strategic relevance of the supply of raw materials has, however, spurred a more integrated approach towards resource efficiency. In addition to the prevention of disposal, recycling practices are now also meant to contribute to sustainable materials management by pursuing (i) a higher degree of material cycle closure, (ii) an improved recovery of strategically relevant materials, and (iii) the avoidance of environmental burdens associated with the extraction and refining of primary raw materials. In response to this evolution, this paper reports about the development of an indicator set that allows to quantitatively demonstrate these recycling benefits, hence going further than the weight-based objectives employed in the WEEE directive. The indicators can be calculated for WEEE recycling processes for which information is available on both input and output fractions. It offers a comprehensive framework that aims to support decision making processes on product design, to identify opportunities for the optimization of WEEE End-of-Life scenarios, and to assess the achieved (or expected) results of implemented (or planned) recycling optimization strategies. The paper is illustrated by a case study on the recycling of LCD televisions. (C) 2014 Elsevier Ltd. All rights reserved. |
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Wos |
000343781500030 |
Publication Date |
2014-07-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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no |
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Call Number |
UA @ admin @ c:irua:121160 |
Serial |
7393 |
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Author |
Van Hoey, S.; Seuntjens, P.; van der Kwast, J.; Nopens, I. |
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Title |
A qualitative model structure sensitivity analysis method to support model selection |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of hydrology |
Abbreviated Journal |
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Volume |
519 |
Issue |
D |
Pages |
3426-3435 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The selection and identification of a suitable hydrological model structure is a more challenging task than fitting parameters of a fixed model structure to reproduce a measured hydrograph. The suitable model structure is highly dependent on various criteria, i.e. the modeling objective, the characteristics and the scale of the system under investigation and the available data. Flexible environments for model building are available, but need to be assisted by proper diagnostic tools for model structure selection. This paper introduces a qualitative method for model component sensitivity analysis. Traditionally, model sensitivity is evaluated for model parameters. In this paper, the concept is translated into an evaluation of model structure sensitivity. Similarly to the one-factor-at-a-time (OAT) methods for parameter sensitivity, this method varies the model structure components one at a time and evaluates the change in sensitivity towards the output variables. As such, the effect of model component variations can be evaluated towards different objective functions or output variables. The methodology is presented for a simple lumped hydrological model environment, introducing different possible model building variations. By comparing the effect of changes in model structure for different model objectives, model selection can be better evaluated. Based on the presented component sensitivity analysis of a case study, some suggestions with regard to model selection are formulated for the system under study: (1) a non-linear storage component is recommended, since it ensures more sensitive (identifiable) parameters for this component and less parameter interaction; (2) interflow is mainly important for the low flow criteria; (3) excess infiltration process is most influencing when focussing on the lower flows; (4) a more simple routing component is advisable; and (5) baseflow parameters have in general low sensitivity values, except for the low flow criteria. (C) 2014 Elsevier B.V. All rights reserved. |
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Wos |
000347589600057 |
Publication Date |
2014-10-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-1694 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:123809 |
Serial |
7395 |
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| Permanent link to this record |
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Author |
Courtens, E.N.P.; Spieck, E.; Vilchez-Vargas, R.; Bode, S.; Boeckx, P.; Schouten, S.; Jauregui, R.; Pieper, D.H.; Vlaeminck, S.E.; Boon, N. |
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Title |
A robust nitrifying community in a bioreactor at 50 degrees C opens up the path for thermophilic nitrogen removal |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
The ISME journal : multidisciplinary journal of microbial ecology |
Abbreviated Journal |
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Volume |
10 |
Issue |
9 |
Pages |
2293-2303 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The increasing production of nitrogen-containing fertilizers is crucial to meet the global food demand, yet high losses of reactive nitrogen associated with the food production/consumption chain progressively deteriorate the natural environment. Currently, mesophilic nitrogen-removing microbes eliminate nitrogen from wastewaters. Although thermophilic nitrifiers have been separately enriched from natural environments, no bioreactors are described that couple these processes for the treatment of nitrogen in hot wastewaters. Samples from composting facilities were used as inoculum for the batch-wise enrichment of thermophilic nitrifiers (350 days). Subsequently, the enrichments were transferred to a bioreactor to obtain a stable, high-rate nitrifying process (560 days). The community contained up to 17% ammonia-oxidizing archaea (AOAs) closely related to 'Candidatus Nitrososphaera gargensis', and 25% nitrite-oxidizing bacteria (NOBs) related to Nitrospira calida. Incorporation of C-13-derived bicarbonate into the respective characteristic membrane lipids during nitrification supported their activity as autotrophs. Specific activities up to 198 +/- 10 and 894 +/- 81 mg N g(-1) VSS per day for AOAs and NOBs were measured, where NOBs were 33% more sensitive to free ammonia. The NOBs were extremely sensitive to free nitrous acid, whereas the AOAs could only be inhibited by high nitrite concentrations, independent of the free nitrous acid concentration. The observed difference in product/substrate inhibition could facilitate the development of NOB inhibition strategies to achieve more cost-effective processes such as deammonification. This study describes the enrichment of autotrophic thermophilic nitrifiers from a nutrient-rich environment and the successful operation of a thermophilic nitrifying bioreactor for the first time, facilitating opportunities for thermophilic nitrogen removal biotechnology. |
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Corporate Author |
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Language |
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Wos |
000386664600019 |
Publication Date |
2016-02-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1751-7362 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:138184 |
Serial |
7397 |
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Author |
Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. |
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Title |
A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
JPhys Energy |
Abbreviated Journal |
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Volume |
2 |
Issue |
3 |
Pages |
032006 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000569868600001 |
Publication Date |
2020-07-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2515-7655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.9 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 6.9; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:193748 |
Serial |
7399 |
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Author |
Surmenev, R.A.; Grubova, I.Y.; Neyts, E.; Teresov, A.D.; Koval, N.N.; Epple, M.; Tyurin, A.I.; Pichugin, V.F.; Chaikina, M.V.; Surmeneva, M.A. |
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Title |
Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
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Volume |
21 |
Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate. |
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Wos |
000697616300009 |
Publication Date |
2020-10-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2468-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 6.2; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:181685 |
Serial |
7400 |
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Author |
Reyntjens, P.D.; Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Ab-initio study of magnetically intercalated Tungsten diselenide |
Type |
P1 Proceeding |
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Year |
2020 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 23-OCT 06, 2020 |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
97-100 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
We theoretically investigate the effect of intercalation of third row transition metals (Co, Cr, Fe, Mn, Ti and V) in the layers of WSe2. Using density functional theory (DFT), we investigate the structural stability. We also compute the DFT energies of various magnetic spin configurations. Using these energies, we construct a Heisenberg Hamiltonian and perform a Monte Carlo study on each WSe2 + intercalant system to estimate the Curie or Neel temperature. We find ferromagnetic ground states for Ti and Cr intercalation, with Curie temperatures of 31K and 225K, respectively. In Fe-intercalated WSe2, we predict that antiferromagnetic ordering is present up to 564K. For V intercalation, we find that the system exhibits a double phase transition. |
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Wos |
000636981000025 |
Publication Date |
2020-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-4-86348-763-5 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:178345 |
Serial |
7402 |
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| Permanent link to this record |
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Author |
Gielis, J.; Tavkelidze, I.; Ricci, P.E. |
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Title |
About “bulky” links, generated by generalized Möbius-Listing bodies |
Type |
H3 Book chapter |
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Year |
2011 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
115-128
T2 - Proceedings of the International Conf |
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Keywords |
H3 Book chapter; Sustainable Energy, Air and Water Technology (DuEL) |
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Wos |
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Publication Date |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
978-9941-0-3727-6 |
Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:97753 |
Serial |
7403 |
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| Permanent link to this record |
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Author |
Gielis, J.; Tavkhelidze, I.; Ricci, P.E. |
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Title |
About “bulky” links generated by generalized Möbius-Listing bodies GML2n |
Type |
A2 Journal article |
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Year |
2013 |
Publication |
Journal of mathematical sciences |
Abbreviated Journal |
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Volume |
193 |
Issue |
3 |
Pages |
449-460 |
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Keywords |
A2 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In this paper, we consider the bulky knots and bulky links, which appear after cutting of a Generalized MöbiusListing GMLn2 body (with the radial cross section a convex plane 2-symmetric figure with two vertices) along a different Generalized MöbiusListing surfaces GMLn2 situated in it. The aim of this report is to investigate the number and geometric structure of the independent objects that appear after such a cutting process of GMLn2 bodies. In most cases we are able to count the indices of the resulting mathematical objects according to the known classification for the standard knots and links. |
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Wos |
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Publication Date |
2013-08-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1072-3374; 1573-8795 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:110953 |
Serial |
7404 |
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| Permanent link to this record |
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Author |
Tavkhelidze, I.; Cassisa, C.; Gielis, J.; Ricci, P.E. |
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Title |
About “bulky” links, generated by generalized Möbius Listing's bodies GML3n |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Matematica e applicazioni : atti della Accademia nazionale dei Lincei |
Abbreviated Journal |
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Volume |
24 |
Issue |
1 |
Pages |
11-38 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In the present paper we consider the “bulky knots'' and ”bulky links'', which appear after cutting a Generalized Möbius Listing's GMLn3 body (whose radial cross section is a plane 3-symmetric figure with three vertices) along different Generalized Möbius Listing's surfaces GMLn2 situated in it. This article is aimed to investigate the number and geometric structure of the independent objects appearing after such a cutting process of GMLn3 bodies. In most cases we are able to count the indices of the resulting mathematical objects according to the known tabulation for Knots and Links of small complexity. |
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Corporate Author |
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Place of Publication |
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Wos |
000316567700002 |
Publication Date |
2013-03-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1120-6357 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:107174 |
Serial |
7405 |
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| Permanent link to this record |
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Author |
Tavkhelidze, I.; Gielis, J.; Pinelas, S. |
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Title |
About some methods of analytic representation and classification of a wide set of geometric figures with “complex” configuration |
Type |
A3 Journal article |
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Year |
2020 |
Publication |
Sn – 1512-0066 |
Abbreviated Journal |
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Volume |
34 |
Issue |
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Pages |
81-84 |
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Keywords |
A3 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
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Series Editor |
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Edition |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174475 |
Serial |
7406 |
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| Permanent link to this record |
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Author |
Tavkhelidze, I.; Gielis, J.; Pinelas, S. |
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Title |
About some methods of analytic representation and classification of a wide set of geometric figures with “complex” configuration |
Type |
H1 Book chapter |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
347-359
T2 - Differential and difference equations |
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Keywords |
H1 Book chapter; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Wos |
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Publication Date |
2020-10-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
978-3-030-56322-6 |
Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174479 |
Serial |
7407 |
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| Permanent link to this record |
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Author |
Adams, F.C.; Van Grieken, R.E. |
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Title |
Absorption correction for X-ray-fluorescence analysis of aerosol loaded filters |
Type |
A1 Journal article |
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Year |
1975 |
Publication |
Analytical chemistry |
Abbreviated Journal |
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Volume |
47 |
Issue |
11 |
Pages |
1767-1773 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
A1975AN45700013 |
Publication Date |
2005-03-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:113639 |
Serial |
7408 |
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| Permanent link to this record |
