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Hassani, H. |
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Title |
First-principles study of polarons in WO₃ |
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Doctoral thesis |
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Year |
2023 |
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181 p. |
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Doctoral thesis; Condensed Matter Theory (CMT) |
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Polarons are quasiparticles emerging in materials from the interaction of extra charge carriers with the surrounding atomic lattice. They appear in a wide va- riety of compounds and can have a profound impact on their properties, making the concept of a polaron a central and ubiquitous topic in material science. Al- though the concept is known for about 75 years, the origin of polarons is not yet fully elucidated. This thesis focuses on WO 3 as a well-known prototypical system for studying polarons, which inherent polaronic nature is linked to its remark- able electrical and chromic properties. The primary objective of this research is to provide a comprehensive atomistic description and understanding of polaron formation in WO 3 using first-principles density functional theory (DFT) calcula- tions. Additionally, the investigation explores the interactions between polarons and the possibility of bipolaron formation. Following a systematic strategy, we first extensively analyze the dielectric and lattice dynamical properties of WO 3 in both the room-temperature P 2 1 /n and ground-state P 2 1 /c phases. Our specific focus is on characterizing the zone-center phonons, which serve as the founda- tion for identifying the phonon modes involved in the polaron formation and charge localization process. Subsequently, we examine the impact of structural distortions on the electronic structure of WO 3 to elucidate the interplay between structural distortions and electronic properties, thereby laying the groundwork for understanding electron-phonon couplings. By incorporating these critical fac- tors, we address our primary research goals. The most common explanation for the polaron formation is associated with the electrostatic screening of the extra charge by the polarizable lattice. Here, we show that, even in ionic crystals, this is not necessarily the case. We demonstrate that polarons in this compound arise primarily from non-polar atomic distortions. We then unveil that this unexpected behavior originates from the undoing of distortive atomic motions, which lowers the bandgap. As such, we coin the name of anti-distortive polaron and validate its appearance through a simple quantum-dot model, in which charge localization is the result of balancing structural, electronic, and confinement energy costs. Then, we also study the polaron-polaron interaction and present the formation of the antiferromagnetic W 4+ bipolaronic state with relatively large formation energy. Our analysis of the W 4+ bipolaronic distortions on the global structure reveals the same behavior as in experiments where the highly distorted monoclinic phase transforms into a tetragonal phase as a function of doping. Additionally, leveraging our previous findings on asymmetric polaronic distortion and examin- ing different merging orientations, we stabilize the antiferromagnetic W 5+ -W 5+ bipolaronic state with an energy lower than the W 4+ state. This thesis clari- fies the formation of unusual medium-size 2D polarons and bipolarons in WO3,which might be relevant to the whole family of ABO 3 perovskites, to which WO 3 is closely related. The simplicity of the concept provides also obvious guidelines for tracking similar behavior in other families of compounds. |
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Most recent IF: NA |
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UA @ admin @ c:irua:198169 |
Serial |
8868 |
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Author |
Hasnat Rubel, A. |
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Title |
Theoretical characterization and optimization of nano-engineered superconducting scanning probe tip |
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Doctoral thesis |
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Year |
2023 |
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viii, 145 p. |
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Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Using state-of-the-art simulation methods, we optimized the performance of nanoscale superconducting scanning probe tips for advanced spatial imaging of magnetic fields. The systematic studies of the tips’ static properties as a function of the tilted magnetic field, geometric parameters, and material parameters were carried out. The sensitivity of different superconducting quantum interference devices (SQUIDs) to the magnetic field emanating from the magnetic nanoparticle, where the location of a magnetic nanoparticle is considered below the primary loop's center, was examined as a function of the primary and secondary loop dimensions. The main objective of the research was to characterize and optimize the performance of a nano-sized SQUID-on-tip (SOT) device. Optimal SOT sensitivity was sought, for different loop sizes, arm linewidth, and lead dimensions. Moreover, we revealed that a constriction in the loop arms of the SOT can substantially improve the sensitivity of the device. Finally, the properties of the theta-SOT device were examined in the presence of in-plane and out-of-plane magnetic field components, enabling nanoscale imaging of 3D distributions of the magnetic field. Altogether, the obtained results deliver an engineering solution for the optimum performance of the SOT device in desired conditions. |
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UA @ admin @ c:irua:199494 |
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8942 |
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Harth, A.; van der Snickt, G.; Schalm, O.; Janssens, K.; Blanckaert, G. |
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Title |
The young Van Dyck's fingerprint : a technical approach to assess the authenticity of a disputed painting |
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A1 Journal article |
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Year |
2017 |
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Heritage science |
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5 |
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22-13 |
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A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
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The painting Saint Jerome, part of the collection of the Maagdenhuis Museum (Antwerp, Belgium), is attributed to the young Anthony van Dyck (1613-1621) with reservations. The painting displays remarkable compositional and iconographic similarities with two early Van Dyck works (1618-1620) now in Museum Boijmans van Beuningen (Rotterdam) and Nationalmuseum (Stockholm). Despite these similarities, previous art historical research did not result in a clear attribution to this master. In this study, the works authenticity as a young Van Dyck painting was assessed from a technical perspective by employing a twofold approach. First, technical information on Van Dycks materials and techniques, here identified as his fingerprint, were defined based on a literature review. Second, the materials and techniques of the questioned Saint Jerome painting were characterized by using complementary imaging techniques: infrared reflectography, X-ray radiography and macro X-ray fluorescence scanning. The insights from this non-invasive research were supplemented with analysis of a limited number of cross-sections by means of field emission scanning electron microscopy coupled with energy dispersive X-ray spectroscopy. The results demonstrated that the questioned paintings materials and techniques deviate from Van Dycks fingerprint, thus making the authorship of this master very unlikely. |
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000403971300001 |
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2017-05-12 |
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2050-7445 |
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1 |
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; The authors are grateful to the staff of the Maagdenhuis Museum Antwerp, especially to Daniel Christiaens and Rudi van Velthoven, for their cooperation and enthusiastic support. Prof. Em. Claudine A. Chavannes-Mazel and Ph. D. student Alice Taatgen (University of Amsterdam) are acknowledged for the IRR recordings. We also would like to acknowledge Dr. Christina Currie (KIK/IRPA) and Catherine Fondaire (KIK/IRPA) for the XRR, and Eva Grieten (EMAT, University of Antwerp) for the FE-SEM-EDX. Finally, the authors wish to thank Prof. Dr. Katlijne van der Stighelen (University of Leuven) and Prof. Dr. Maximilaan Martens (Ghent University) for their art historical insights and additional comments. This research was supported by the Baillet Latour fund and Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:143633 |
Serial |
5923 |
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Hart, B.T.; Douglas, G.B.; Beckett, R.; van Put, A.; Van Grieken, R. |
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Title |
Characterization of colloidal and particulate matter transported by the Magela Creek system, Northern Australia |
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A1 Journal article |
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1993 |
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Hydrological processes |
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7 |
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105-118 |
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A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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0885-6087 |
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no |
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UA @ admin @ c:irua:6231 |
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7620 |
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Author |
Harrison, R.M.; Van Grieken, R.E. |
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Atmospheric particles |
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ME3 Book as editor |
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1998 |
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610 p. |
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ME3 Book as editor; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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UA @ admin @ c:irua:20971 |
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7528 |
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Harlay, J.; Borges, A.V.; van der Zee, C.; Delille, B.; Godoi, R.H.M.; Schiettecatte, L.-S.; Roevros, N.; Aerts, K.; Lapernat, P.-E.; Rebreanu, L.; Groom, S.; Daro, M.-H.; Van Grieken, R.; Chou, L. |
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Biogeochemical study of a coccolithophore bloom in the northern Bay of Biscay (NE Atlantic Ocean) in June 2004 |
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A1 Journal article |
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2010 |
Publication |
Progress in oceanography |
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86 |
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3/4 |
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317-336 |
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A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The present paper synthesizes data obtained during a multidisciplinary cruise carried out in June 2004 at the continental margin of the northern Bay of Biscay. The data-set allows to describe the different stages of a coccolithophore bloom dominated by Emiliania huxleyi. The cruise was carried out after the main spring phytoplankton bloom that started in mid-April and peaked in mid-May. Consequently, low phosphate (PO4 < 0.2 μM) and silicate (DSi < 2.0 μM) concentrations, low partial pressure of carbon dioxide (pCO2) and high calcite saturation degree in surface waters combined with thermal stratification, probably favoured the blooming of coccolithophores. During the period of the year our cruise was carried out, internal tides induce enhanced vertical mixing at the continental shelf break leading to the injection of inorganic nutrients to surface waters that probably trigger the bloom. The bloom developed as the water-column stratified and as the water mass was advected over the continental shelf, following the general residual circulation in the area. The most developed phase of the bloom was sampled in a remote sensed high reflectance (HR) patch over the continental shelf that was characterized by low chlorophyll-a (Chl-a) concentration in surface waters (<1.0 μg L−1), high particulate inorganic carbon (PIC) concentration (not, vert, similar8 μmol L−1) and coccolithophore abundance up to 57 × 106 cells L−1. Transparent exopolymer particles (TEP) concentrations ranged between 15 and 75 μg C L−1 and carbon content of TEP represented up to 26% of the particulate organic carbon (POC; maximum concentration of 15.5 μmol L−1 in the upper 40 m). Integrated primary production (PP) ranged between 210 and 680 mg C m−2 d−1 and integrated calcification (CAL) ranged between 14 and 140 mg C m−2 d−1, within the range of PP and CAL values previously reported during coccolithophore blooms in open and shelf waters of the North Atlantic Ocean. Bacterial protein production (BPP) measurements in surface waters (0.30.7 μg C L−1 h−1) were much higher than those reported during early phases of coccolithophore blooms in natural conditions, but similar to those during peak and declining coocolithophorid blooms reported in mesocosms. Total alkalinity anomalies with respect to conservative mixing (ΔTA) down to −49 μmol kg−1 are consistent with the occurrence of biogenic precipitation of calcite, while pCO2 remained 15107 μatm lower than atmospheric equilibrium (372 μatm). The correlation between ΔTA and pCO2 suggested that pCO2 increased in part due to calcification, but this increase was insufficient to overcome the background under-saturation of CO2. This is related to the biogeochemical history of the water masses due to net carbon fixation by the successive phytoplankton blooms in the area prior to the cruise, hence, the investigated area remained a sink for atmospheric CO2 despite calcification. |
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000281937800001 |
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2010-04-20 |
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0079-6611 |
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UA @ admin @ c:irua:84236 |
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7560 |
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Author |
Hao, Y. |
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A joint experimental-modeling study of the structure and properties of functional molecular monolayers for the control of organic crystal growth |
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Doctoral thesis |
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2022 |
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xiii, 174 p. |
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Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Among all types of discovered crystals, those formed by organic molecules show the greatest diversity, which results from the intrinsic complexity of the organic molecules and the weak interactions between them. Even for a given compound, different crystal structures can exist. This feature is referred to as polymorphism in the modern crystallographic context and those different crystal forms are called polymorphs. In reality, the crystallization of organic molecules is often performed at the surface of a substrate, giving rise to heterogeneous crystallization. Except for the well-known catalyzing effects, the existence of substrates brings more possibilities to the polymorphic behaviors of organic molecules, promoting the formation of new polymorphs that are only stable in the vicinity of the substrates. For this reason, these new polymorphic forms are often described as substrate-induced polymorphs (SIPs). It is of great importance to understand the formation of SIPs for organic molecules as it has been reported that SIPs can show superior properties with respect to their bulk form counterparts. Up to now, most studies focus on the identifying and characterizing the presence of SIPs, which relies mainly on X-ray diffraction techniques. However, a detailed explanation about the origin of SIPs is still missing. In this work, we have combined several powerful experimental characterization techniques, including X-ray diffraction, transmission electron microscopy (TEM) and scanning tunneling microscopy (STM) in order to reach an integrated view over the formation of SIPs. These experimental studies are strongly supported by computational chemistry simulations, such as density functional theory and molecular dynamics. A big advantage of using atomistic simulations is that it enables the possibility to predict a priori the crystal structures of SIPs and to establish a posteriori the general rules for the formation of SIPs. In practice, this thesis employs state-of-art atomistic simulation approaches in order to bridge substrate-induced polymorphism with a conceptually-connected research area: the self-assembly of molecular networks (SAMNs), also called 2D crystallization. Unlike SIPs, which extend at least several molecular layers, SAMNs are composed of a single layer of molecules with ordered packing. Our simulations have enabled a more comprehensive understanding about the role of substrate during the formation of SIPs and we elucidate how the positional and orientational order of molecules propagates from the substrate to the upper 2D and even 3D crystal layers. In this way, a fundamental understanding of the substrate-induced crystallization is gained by connecting 2D and 3D crystallization using substrate-induced approaches. |
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Most recent IF: NA |
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UA @ admin @ c:irua:191758 |
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7176 |
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Han, M.; Vlaeminck, S.E.; Al-Omari, A.; Wett, B.; Bott, C.; Murthy, S.; De Clippeleir, H. |
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Title |
Uncoupling the solids retention times of flocs and granules in mainstream deammonification : a screen as effective out-selection tool for nitrite oxidizing bacteria |
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A1 Journal article |
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2016 |
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Bioresource technology |
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221 |
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195-204 |
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A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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This study focused on a physical separator in the form of a screen to out-select nitrite oxidizing bacteria (NOB) for mainstream sewage treatment. This separation relied on the principle that the NOB prefer to grow in flocs, while anammox bacteria (AnAOB) reside in granules. Two types of screens (vacuum and vibrating) were tested for separating these fractions. The vibrating screen was preferred due to more moderate normal forces and additional tangential forces, better balancing retention efficiency of AnAOB granules (41% of the AnAOB activity) and washout of NOB (92% activity washout). This operation resulted in increased NOB out-selection (AerAOB/NOB ratio of 2.3) and a total nitrogen removal efficiency of 70% at influent COD/N ratio of 1.4. An effluent total nitrogen concentration <10 mg N/L was achieved using this novel approach combining biological selection with physical separation, opening up the path towards energy positive sewage treatment. (C) 2016 Elsevier Ltd. All rights reserved. |
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000386241000025 |
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2016-09-08 |
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0960-8524 |
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UA @ admin @ c:irua:138157 |
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8705 |
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Han, M.; Seuntjens, D.; Al-Omari, A.; Takacs, I.; Meerburg, F.; Murthy, S.; Vlaeminck, S.E.; De Clippeleir, H. |
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Water and process parameters as controllers for the ammonia to nitrite oxidation rate ratio in activated sludge |
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P3 Proceeding |
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2017 |
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3 p.
T2 - IWA 2017 Conference on Sustainable Waste |
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P3 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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UA @ admin @ c:irua:151110 |
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8748 |
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Han, M.; De Clippeleir, H.; Al-Omari, A.; Wett, B.; Vlaeminck, S.E.; Bott, C.; Murthy, S. |
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Impact of carbon to nitrogen ratio and aeration regime on mainstream deammonification |
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A1 Journal article |
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2016 |
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Water science and technology |
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74 |
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2 |
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375-384 |
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A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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While deammonification of high-strength wastewater in the sludge line of sewage treatment plants has become well established, the potential cost savings spur the development of this technology for mainstream applications. This study aimed at identifying the effect of aeration and organic carbon on the deammonification process. Two 10 L sequencing bath reactors with different aeration frequencies were operated at 25 degrees C. Real wastewater effluents from chemically enhanced primary treatment and high-rate activated sludge process were fed into the reactors with biodegradable chemical oxygen demand/nitrogen (bCOD/N) of 2.0 and 0.6, respectively. It was found that shorter aerobic solids retention time (SRT) and higher aeration frequency gave more advantages for aerobic ammonium-oxidizing bacteria (AerAOB) than nitrite oxidizing bacteria (NOB) in the system. From the kinetics study, it is shown that the affinity for oxygen is higher for NOB than for AerAOB, and higher dissolved oxygen set-point could decrease the affinity of both AerAOB and NOB communities. After 514 days of operation, it was concluded that lower organic carbon levels enhanced the activity of anoxic ammonium-oxidizing bacteria (AnAOB) over denitrifiers. As a result, the contribution of AnAOB to nitrogen removal increased from 40 to 70%. Overall, a reasonably good total removal efficiency of 66% was reached under a low bCOD/N ratio of 2.0 after adaptation. |
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000380765500011 |
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2016-04-30 |
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0273-1223; 1996-9732 |
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:135032 |
Serial |
8062 |
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| Permanent link to this record |
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Author |
Han, M.; De Clippeleir, H.; Al-Omari, A.; Vlaeminck, S.E.; Wett, B.; Murthy, S. |
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| |
Title |
Free ammonia and/or temperature impact study on temperature-acclimated mainstream nitrification sludge |
Type |
P3 Proceeding |
| |
Year |
2016 |
Publication |
|
Abbreviated Journal |
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| |
Volume |
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Issue |
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Pages |
3 p.
T2 - WEF/IWA Nutrient Removal and Recovery Co |
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Keywords |
P3 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Edition |
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ISSN |
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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 |
no |
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| |
Call Number |
UA @ admin @ c:irua:151134 |
Serial |
7984 |
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| Permanent link to this record |
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| |
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Author |
Hamidi-Asl, E.; Dardenne, F.; Pilehvar, S.; Blust, R.; De Wael, K. |
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| |
Title |
Unique properties of core shell Ag@Au nanoparticles for the aptasensing of bacterial cells |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Chemosensors |
Abbreviated Journal |
|
|
| |
Volume |
4 |
Issue |
3 |
Pages |
16 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
In this article, it is shown that the efficiency of an electrochemical aptasensing device is influenced by the use of different nanoparticles (NPs) such as gold nanoparticles (Au), silver nanoparticles (Ag), hollow gold nanospheres (HGN), hollow silver nanospheres (HSN), silvergold core shell (Ag@Au), goldsilver core shell (Au@Ag), and silvergold alloy nanoparticles (Ag/Au). Among these nanomaterials, Ag@Au core shell NPs are advantageous for aptasensing applications because the core improves the physical properties and the shell provides chemical stability and biocompatibility for the immobilization of aptamers. Self-assembly of the NPs on a cysteamine film at the surface of a carbon paste electrode is followed by the immobilization of thiolated aptamers at these nanoframes. The nanostructured (Ag@Au) aptadevice for Escherichia coli as a target shows four times better performance in comparison to the response obtained at an aptamer modified planar gold electrode. A comparison with other (core shell) NPs is performed by cyclic voltammetry and differential pulse voltammetry. Also, the selectivity of the aptasensor is investigated using other kinds of bacteria. The synthesized NPs and the morphology of the modified electrode are characterized by UV-Vis absorption spectroscopy, scanning electron microscopy, energy dispersive X-ray analysis, and electrochemical impedance spectroscopy. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000382480000006 |
Publication Date |
2016-08-29 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
2227-9040 |
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 |
9 |
Open Access |
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| |
Notes |
; Ezat Hamidi-Asl was financially supported by Belspo (University of Antwerp). The authors are thankful to Femke De Croock for her technical support and to Stanislav Trashin for his worthwhile comments on the manuscript. ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:135411 |
Serial |
5886 |
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| Permanent link to this record |
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Author |
Haller, M.; Radtke, M.; Knöchel, A.; Clöck, W.; Sutton, S.; Janssens, K.; Vincze, L. |
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| |
Title |
Quantification of SY-XRF measurements at the X-ray microprobe |
Type |
A3 Journal article |
| |
Year |
1996 |
Publication |
HASYLAB Jahresbericht |
Abbreviated Journal |
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| |
Volume |
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Issue |
|
Pages |
956-957 |
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| |
Keywords |
A3 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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Place of Publication |
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Wos |
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Publication Date |
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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 |
|
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:21745 |
Serial |
5792 |
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| Permanent link to this record |
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| |
|
Author |
Hai, G.Q.; Studart, N.; Peeters, F.M.; Devreese, J.T.; Koenraad, P.M.; van de Stadt, A.F.W.; Wolter, J.H. |
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| |
Title |
Electron mobility in Si delta-doped GaAs |
Type |
P3 Proceeding |
| |
Year |
1994 |
Publication |
Proceedings of the International Conference on the Physics of Semiconductors |
Abbreviated Journal |
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| |
Volume |
22 |
Issue |
|
Pages |
823-826 |
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| |
Keywords |
P3 Proceeding; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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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 |
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Publication Date |
0000-00-00 |
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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 |
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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 @ lucian @ c:irua:9283 |
Serial |
979 |
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| Permanent link to this record |
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| |
|
Author |
Hai, G.Q.; Peeters, F.M.; Devreese, J.T. |
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| |
Title |
Polaron cyclotron resonance spectrum with interface optical phonon modes in GaAs/AlAs quantum wells |
Type |
H3 Book chapter |
| |
Year |
1993 |
Publication |
|
Abbreviated Journal |
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| |
Volume |
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Issue |
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Pages |
243-252 |
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| |
Keywords |
H3 Book chapter; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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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 |
Kluwer |
Place of Publication |
Dordrecht |
Editor |
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| |
Language |
|
Wos |
A1993BY55J00024 |
Publication Date |
0000-00-00 |
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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 |
|
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 |
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| |
Call Number |
UA @ lucian @ c:irua:5743 |
Serial |
2664 |
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| Permanent link to this record |
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| |
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Author |
Hai, G.-Q.; Candido, L.; Brito, B.G.A.; Peeters, F.M. |
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| |
Title |
Electron pairing: from metastable electron pair to bipolaron |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of physics communications |
Abbreviated Journal |
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| |
Volume |
2 |
Issue |
3 |
Pages |
Unsp 035017 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average correlation among many electrons in a crystal. In the periodic potential of the crystal with lattice constant larger than the effective Bohr radius of the valence electrons, these correlated electron pairs can form a metastable energy band above the corresponding single-electron band separated by an energy gap. In order to determine if these metastable electron pairs can be stabilized, we calculate the many-electron exchange-correlation renormalization and the polaron correction to the two-band system with single electrons and electron pairs. We find that the electron-phonon interaction is essential to counterbalance the Coulomb repulsion and to stabilize the electron pairs. The interplay of the electron-electron and electron-phonon interactions, manifested in the exchange-correlation energies, polaron effects, and screening, is responsible for the formation of electron pairs (bipolarons) that are located on the Fermi surface of the single-electron band. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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| |
Language |
|
Wos |
000434996900022 |
Publication Date |
2018-02-13 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
2399-6528 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
9 |
Open Access |
|
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| |
Notes |
; This work was supported by the Brazilian agencies FAPESP and CNPq. GQH would like to thank Prof. Bangfen Zhu for his invaluable support and expert advice. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:152079UA @ admin @ c:irua:152079 |
Serial |
5022 |
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| Permanent link to this record |
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| |
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Author |
Haest, P.J.; Springael, D.; Seuntjens, P.; Smolders, E. |
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| |
Title |
Self-inhibition can limit biologically enhanced TCE dissolution from a TCE DNAPL |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Chemosphere |
Abbreviated Journal |
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| |
Volume |
89 |
Issue |
11 |
Pages |
1369-1375 |
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| |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
Biodegradation of trichloroethene (TCE) near a Dense Non Aqueous Phase Liquid (DNAPL) can enhance the dissolution rate of the DNAPL by increasing the concentration gradient at the DNAPL-water interface. Two-dimensional flow-through sand boxes containing a ICE DNAPL and inoculated with a TCE dechlorinating consortium were set up to measure this bio-enhanced dissolution under anaerobic conditions. The total mass of TCE and daughter products in the effluent of the biotic boxes was 3-6 fold larger than in the effluent of the abiotic box. However, the mass of daughter products only accounted for 19-55% of the total mass of chlorinated compounds in the effluent, suggesting that bio-enhanced dissolution factors were maximally 1.3-2.2. The enhanced dissolution most likely primarily resulted from variable DNAPL distribution rather than biodegradation. Specific dechlorination rates previously determined in a stirred liquid medium were used in a reactive transport model to identify the rate limiting factors. The model adequately simulated the overall TCE degradation when predicted resident microbial numbers approached observed values and indicated an enhancement factor for TCE dissolution of 1.01. The model shows that dechlorination of TCE in the 20 box was limited due to the short residence time and the self-inhibition of the TCE degradation. A parameter sensitivity analysis predicts that the bio-enhanced dissolution factor for this TCE source zone can only exceed a value of 2 if the TCE self-inhibition is drastically reduced (when a TCE tolerant dehalogenating community is present) or if the DNAPL is located in a low-permeable layer with a small Darcy velocity. (C) 2012 Elsevier Ltd. All rights reserved. |
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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 |
000310112600015 |
Publication Date |
2012-06-30 |
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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 |
0045-6535; 1879-1298 |
ISBN |
|
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:102142 |
Serial |
8512 |
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| Permanent link to this record |
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Author |
Hadermann, J.; Palatinus, L. |
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Title |
Introducton to the special issue on electron crystallography |
Type |
Editorial |
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Year |
2019 |
Publication |
And Materials |
Abbreviated Journal |
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| |
Volume |
75 |
Issue |
4 |
Pages |
462-462 |
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Keywords |
Editorial; Electron microscopy for materials research (EMAT) |
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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 |
|
Wos |
000480512600028 |
Publication Date |
2019-08-05 |
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Series Editor |
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Series Title |
|
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 |
|
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
2 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:161845 |
Serial |
5389 |
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| Permanent link to this record |
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| |
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Author |
Hadermann, J.; Abakumov, A.M. |
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| |
Title |
Structure solution and refinement of metal-ion battery cathode materials using electron diffraction tomography |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
And Materials |
Abbreviated Journal |
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| |
Volume |
75 |
Issue |
4 |
Pages |
485-494 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The applicability of electron diffraction tomography to the structure solution and refinement of charged, discharged or cycled metal-ion battery positive electrode (cathode) materials is discussed in detail. As these materials are often only available in very small amounts as powders, the possibility of obtaining single-crystal data using electron diffraction tomography (EDT) provides unique access to crucial information complementary to X-ray diffraction, neutron diffraction and high-resolution transmission electron microscopy techniques. Using several examples, the ability of EDT to be used to detect lithium and refine its atomic position and occupancy, to solve the structure of materials ex situ at different states of charge and to obtain in situ data on structural changes occurring upon electrochemical cycling in liquid electrolyte is discussed. |
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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 |
000480512600002 |
Publication Date |
2019-08-05 |
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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 |
|
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
2 |
Open Access |
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| |
Notes |
; The following funding is acknowledged: Fonds Wetenschappelijk Onderzoek (grant No. G040116N); Russian Foundation of Basic Research (grant No. 17-03-00370-a). ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:161846 |
Serial |
5397 |
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| Permanent link to this record |
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| |
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Author |
Gysels, K.; Van Grieken, R. |
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| |
Title |
Field evaluation of a wind tunnel-impactor system for sampling ambient aerosols |
Type |
A1 Journal article |
| |
Year |
1999 |
Publication |
Journal of aerosol science |
Abbreviated Journal |
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| |
Volume |
30 |
Issue |
5 |
Pages |
639-650 |
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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 |
000079182300008 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0021-8502; 1879-1964 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
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Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:23180 |
Serial |
7966 |
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| Permanent link to this record |
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| |
|
Author |
Gysels, K.; Van Grieken, R. |
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| |
Title |
Microanalysis of museum aerosols related to the conservation of works of art |
Type |
P3 Proceeding |
| |
Year |
1999 |
Publication |
|
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P3 Proceeding; 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 |
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Publication Date |
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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 |
|
ISBN |
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Additional Links |
UA library record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:24719 |
Serial |
8236 |
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| Permanent link to this record |
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| |
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Author |
Gysels, K.; Deutsch, F.; Van Grieken, R. |
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| |
Title |
Characterisation of particulate matter in the Royal Museum of Fine Arts, Antwerp, Belgium |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Atmospheric environment : an international journal |
Abbreviated Journal |
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| |
Volume |
36 |
Issue |
|
Pages |
4103-4113 |
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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 |
|
Wos |
000178473100009 |
Publication Date |
2002-09-06 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1352-2310 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:40620 |
Serial |
7600 |
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| Permanent link to this record |
| |
|
| |
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Author |
Gysels, K.; Delalieux, F.; Deutsch, F.; Van Grieken, R.; Camuffo, D.; Bernardi, A.; Sturaro, G.; Busse, H.-J.; Wieser, M. |
|
| |
Title |
Indoor environment and conservation in the Royal Museum of Fine Arts, Antwerp, Belgium |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Journal of cultural heritage |
Abbreviated Journal |
|
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| |
Volume |
5 |
Issue |
|
Pages |
221-230 |
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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 |
|
Wos |
000222196400010 |
Publication Date |
2004-05-29 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1296-2074 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:44970 |
Serial |
8084 |
|
| Permanent link to this record |
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Author |
György, K.; Ajtony, Z.; van Meel, K.; Van Grieken, R.; Czitrovszky, A.; Bencs, L. |
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Title |
Fast heating induced impulse halogenation of refractory sample components in electrothermal atomic absorption spectrometry by direct injection of a liquid halogenating agent |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
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Volume |
85 |
Issue |
3 |
Pages |
1253-1259 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
A novel electrothermal atomic absorption spectrometry (ETAAS) method was developed for the halogenation of refractory sample components (Er, Nd and Nb) of lithium niobate (LiNbO3) and bismuth tellurite (Bi2TeO5) optical single crystals to overcome memory effects and carry-over. For this purpose, the cleaning step of a regular graphite furnace heating program was replaced with a halogenation cycle. In this cycle, after the graphite tube cooled to room temperature, a 20 μL aliquot of liquid carbon tetrachloride (CCl4) was dispensed with a conventional autosampler into the graphite tube. The CCl4 was partially dried at 80 °C under the mini-flow (40 cm3 min−1) condition of the Ar internal furnace gas (IFG), then the residue was decomposed (pyrolyzed) by fast furnace heating at 19002100 °C under interrupted flow of the IFG. This step was followed by a clean-out stage at 2100 °C under the maximum flow of the IFG. The advantage of the present method is that it does not require any alteration to the graphite furnace gas supply system in contrast to most of the formerly introduced halogenation techniques. The effectiveness of the halogenation method was verified with the determination of Er and Nd dopants in the optical crystals. In these analyses, a sensitivity decrease was observed, which was likely due to the enhanced deterioration of the graphite tube surface. Therefore, the application of mathematical correction (resloping) of the calibration was also required. The calibration curves were linear up to 1.5 and 10 μmol L−1 for Er and Nd, respectively. Characteristic masses of 18 and 241 pg and the limit of detection (LOD) values of 0.017 and 0.27 μmol L−1 were found for Er and Nd, respectively. These LOD data correspond to 0.68 μmol mol−1 Er and 11 μmol mol−1 Nd in solid bismuth tellurite samples. The analytical results were compared with those obtained by a conventional ETAAS method and validated with X-ray fluorescence spectrometry analysis. |
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Wos |
000294092800006 |
Publication Date |
2011-05-27 |
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ISSN |
0039-9140; 1873-3573 |
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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:91721 |
Serial |
7960 |
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Author |
Guzzinati, G.; Ghielens, W.; Mahr, C.; Béché, A.; Rosenauer, A.; Calders, T.; Verbeeck, J. |
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Title |
Electron Bessel beam diffraction patterns, line scan of Si/SiGe multilayer |
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Year |
2019 |
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Keywords |
Dataset; ADReM Data Lab (ADReM); Electron microscopy for materials research (EMAT) |
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no |
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Call Number |
UA @ admin @ c:irua:169114 |
Serial |
6865 |
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Author |
Guzzinati, G.; Das, P.P.; Zompra, A., A.; Nicopoulos, S.; Verbeeck, J. |
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Title |
Electron energy loss spectra of several organic compounds |
Type |
Dataset |
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Year |
2020 |
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Keywords |
Dataset; Electron microscopy for materials research (EMAT) |
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Abstract |
We placed crystals of different compounds to explore the possibility of fingerprinting them through EELS. Here are representative datasets of 7 different compounds: b-cyclodextrin hexacarboxy cyclohexane tannin TH-15 peptide TH-27 peptide two different forms of piroxicam The datasets were collected at EMAT, using a monochromated FEI Titan3 TEM, within the scope of an EUSMI request. More information as well as analysis methodologies adopted for the data are detailed in the paper: Das et al. “Reliable Characterization of Organic & Pharmaceutical Compounds with High Resolution Monochromated EEL Spectroscopy”, Polymers 2020, 12(7), 1434. |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:180654 |
Serial |
6866 |
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Author |
Guzzinati, G.; Béché, A.; McGrouther, D.; Verbeeck, J. |
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Title |
Rotation of electron beams in the presence of localised, longitudinal magnetic fields |
Type |
Dataset |
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Year |
2019 |
Publication |
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Keywords |
Dataset; Electron microscopy for materials research (EMAT) |
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Abstract |
Electron Bessel beams have been generated by inserting an annular aperture in the illumination system of a TEM. These beams have passed through a localised magnetic field. As a result a low amount of image rotation (which is expected to be proportional to the longitudinal component of the magnetic field) is observed in the far field. A measure of this rotation should give access to the magneti field. The two datasets have been acquired in a FEI Titan3 microscope, operated at 300kV. The file focalseries.tif contains a series of images acquired varying the magnetic field through the objective lens. The file lineprofile.ser contains a series of images acquired by scanning the beam over a sample with several magnetised nanopillars. For reference, check the associated publication. |
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no |
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Call Number |
UA @ admin @ c:irua:169135 |
Serial |
6883 |
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Author |
Gupta, A.; Baron, G.V.; Perreault, P.; Lenaerts, S.; Ciocarlan, R.-G.; Cool, P.; Mileo, P.G.M.; Rogge, S.; Van Speybroeck, V.; Watson, G.; Van Der Voort, P.; Houlleberghs, M.; Breynaert, E.; Martens, J.; Denayer, J.F.M. |
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Title |
Hydrogen clathrates : next generation hydrogen storage materials |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Energy Storage Materials |
Abbreviated Journal |
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Volume |
41 |
Issue |
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Pages |
69-107 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Extensive research has been carried on the molecular adsorption in high surface area materials such as carbonaceous materials and MOFs as well as atomic bonded hydrogen in metals and alloys. Clathrates stand among the ones to be recently suggested for hydrogen storage. Although, the simulations predict lower capacity than the expected by the DOE norms, the additional benefits of clathrates such as low production and operational cost, fully reversible reaction, environmentally benign nature, low risk of flammability make them one of the most promising materials to be explored in the next decade. The inherent ability to tailor the properties of clathrates using techniques such as addition of promoter molecules, use of porous supports and formation of novel reverse micelles morphology provide immense scope customisation and growth. As rapidly evolving materials, clathrates promise to get as close as possible in the search of “holy grail” of hydrogen storage. This review aims to provide the audience with the background of the current developments in the solid-state hydrogen storage materials, with a special focus on the hydrogen clathrates. The in-depth analysis of the hydrogen clathrates will be provided beginning from their discovery, various additives utilised to enhance their thermodynamic and kinetic properties, challenges in the characterisation of hydrogen in clathrates, theoretical developments to justify the experimental findings and the upscaling opportunities presented by this system. The review will present state of the art in the field and also provide a global picture for the path forward. |
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Wos |
000685118300009 |
Publication Date |
2021-06-08 |
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ISSN |
2405-8297 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Open Access |
OpenAccess |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:178744 |
Serial |
8045 |
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Author |
Grünewald, L.; Chezganov, D.; De Meyer, R.; Orekhov, A.; Van Aert, S.; Bogaerts, A.; Bals, S.; Verbeeck, J. |
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Title |
Supplementary Information for “In-situ Plasma Studies using a Direct Current Microplasma in a Scanning Electron Microscope” |
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2023 |
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Dataset; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Supplementary information for the article “In-situ Plasma Studies using a Direct Current Microplasma in a Scanning Electron Microscope” containing the videos of in-situ SEM imaging (mp4 files), raw data/images, and Jupyter notebooks (ipynb files) for data treatment and plots. Link to the preprint: https://doi.org/10.48550/arXiv.2308.15123 Explanation of the data files can be found in the Information.pdf file. The Videos folder contains the in-situ SEM image series mentioned in the paper. If there are any questions/bugs, feel free to contact me at lukas.grunewaldatuantwerpen.be |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:203389 |
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9100 |
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Author |
Grunert, O.; Robles-Aguilar, A.A.; Hernandez-Sanabria, E.; Schrey, S.D.; Reheul, D.; Van Labeke, M.-C.; Vlaeminck, S.E.; Vanderkerckhove, T.G.L.; Mysara, M.; Monsieurs, P.; Temperton, V.M.; Boon, N.; Jablonowski, N.D. |
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Title |
Tomato plants rather than fertilizers drive microbial community structure in horticultural growing media |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Scientific reports |
Abbreviated Journal |
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Volume |
9 |
Issue |
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Pages |
9561 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Synthetic fertilizer production is associated with a high environmental footprint, as compounds typically dissolve rapidly leaching emissions to the atmosphere or surface waters. We tested two recovered nutrients with slower release patterns, as promising alternatives for synthetic fertilizers: struvite and a commercially available organic fertilizer. Using these fertilizers as nitrogen source, we conducted a rhizotron experiment to test their effect on plant performance and nutrient recovery in juvenile tomato plants. Plant performance was significantly improved when organic fertilizer was provided, promoting higher shoot biomass. Since the microbial community influences plant nitrogen availability, we characterized the root-associated microbial community structure and functionality. Analyses revealed distinct root microbial community structure when different fertilizers were supplied. However, plant presence significantly increased the similarity of the microbial community over time, regardless of fertilization. Additionally, the presence of the plant significantly reduced the potential ammonia oxidation rates, implying a possible role of the rhizosheath microbiome or nitrification inhibition by the plant. Our results indicate that nitrifying community members are impacted by the type of fertilizer used, while tomato plants influenced the potential ammonia-oxidizing activity of nitrogen-related rhizospheric microbial communities. These novel insights on interactions between recovered fertilizers, plant and associated microbes can contribute to develop sustainable crop production systems. |
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Wos |
000473418000003 |
Publication Date |
2019-07-02 |
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ISSN |
2045-2322 |
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UA library record; WoS full record; WoS citing articles |
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Call Number |
UA @ admin @ c:irua:160582 |
Serial |
8674 |
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