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Arslan Irmak E (2022) Modelling three-dimensional nanoparticle transformations based on quantitative transmission electron microscopy. 169 p
Abstract: Nanomaterials are materials that have at least one dimension in the nanometer length scale, which corresponds to a billionth of a meter. When three dimensions are confined to the nanometer scale, these materials are referred to as nanoparticles. These materials are of great interest since they exhibit unique physical and chemical properties that cannot be observed for bulk systems. Due to their unique and often superior properties, nanomaterials have become central in the field of electronics, catalysis, and medicine. Moreover, they are expected to be one of the most promising systems to tackle many challenges that our society is facing, such as reducing the emission of greenhouse gases and finding effective treatments for cancer. The unique properties of nanomaterials are linked to their size, shape, structure, and composition. If one is able to measure the positions of the atoms, their chemical nature, and the bonding between them, it becomes possible to predict the physicochemical properties of nanomaterials. In this manner, the development of novel nanostructures can be triggered. However, the morphology and structure of nanomaterials are highly sensitive to the conditions for relevant applications, such as elevated temperatures or intense light illumination. Furthermore, any small change in the local structure at higher temperatures or pressures may significantly modify their performance. Hence, three-dimensional (3D) characterization of nanomaterials under application-relevant conditions is important in designing them with desired functional properties for specific applications. Among different structural characterization approaches, transmission electron microscopy (TEM) is one of the most efficient and versatile tools to investigate the structure and composition of nanomaterials since it can provide atomically resolved images, which are sensitive to the local 3D structure of the investigated sample. However, TEM only provides two-dimensional (2D) images of the 3D nanoparticle, which may lead to an incomplete understanding of their structure-property relationship. The most known and powerful technique for the 3D characterization of nanomaterials is electron tomography, where the images of a nanostructured material taken from different directions are mathematically combined to retrieve its 3D structure. Although these experiments are already state-of-the-art, 3D characterization by TEM is typically performed under ultra-high vacuum conditions and at room temperature. Such conditions are unfortunately not sufficient to understand transformations during synthesis or applications of nanomaterials. This limitation can be overcome by in situ TEM where external stimuli, such as heat, gas, and liquids, can be controllably introduced inside the TEM using specialized holders. However, there are some technical limitations to successful perform 3D in situ electron tomography experiments. For example, the long acquisition time required to collect a tilt series limits this technique when one wants to observe 3D dynamic changes with atomic resolution. A solution for this problem is the estimation of the 3D structure of nanomaterials from 2D projection images acquired along a single viewing direction. For this purpose, annular dark field scanning TEM (ADF STEM) imaging mode provides a valuable tool for quantitative structural investigation of nanomaterials from single 2D images due to its thickness and mass sensitivity. For quantitative analysis, an ADF STEM image is considered as a 2D array of pixels where relative variation of pixel intensity values is proportional to the total number of atoms and the atomic number of the elements in the sample. By applying advanced statistical approaches to these images, structural information, such as the number or types of atoms, can be retrieved with high accuracy and precision. The outcome can then be used to build a 3D starting model for energy minimization by atomistic simulations, for example, molecular dynamics simulations or the Monte Carlo method. However, this methodology needs to be further evaluated for in situ experiments. This thesis is devoted to presenting robust approaches to accurately define the 3D atomic structure of nanoparticles under application-relevant conditions and understand the mechanism behind the atomic-scale dynamics in nanoparticles in response to environmental stimuli.
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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“Manufacturing techniques and production defects of 16th-17th century majolica tiles from Antwerp (Belgium)”. Vandevijvere M, Van de Voorde L, Caen J, van Espen P, Vekemans B, Vincze L, Schalm O page 169 (2013).
Keywords: H2 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES)
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Dră,gan A-M (2023) Investigation of the electrochemical behaviour of illicit substances and their redox pathways in the development of nanomaterial-modified platforms for decentralized analysis. 169 p
Keywords: Doctoral thesis; Pharmacology. Therapy; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
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“A chemical investigation of altered Chinese jade art objects”. Aerts A, Janssens K, Adams F page 170 (1997).
Keywords: H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Atmospheric deposition and its impact on ecosystems, with particular reference to the Mid-East: proceedings of a symposium held in Tel-Aviv, Israel, on 5-6 June 2000, under the auspices of IUPAC”. Van Grieken R, Shevah Y page 170 p. (2002).
Keywords: ME3 Book as editor; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Caracterização dos sistemas iônicos e particulado no reservatório”. Godoi RHM, Bittencourt AVL, Hirata PY, Jafelicci Junior M, dos Reis Neto JM, de Souza Sarkis JE, Zara LF, Van Grieken R page 170 (2011).
Keywords: H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Effects of marine spray and air pollution on monuments in the Mediterranean coastal environment”. Torfs K, Van Grieken R page 170 (1996).
Keywords: H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Keulemans M (2017) Study of electron transfer processes in plasmonic photocatalysis. 170 p
Keywords: Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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“A non-linear variational principle for the self-consistent solution of Poisson's equation and a transport equation in the local density approximation”. Carrillo-Nuñez H, Magnus W, Peeters FM, , 171 (2010)
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
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Van Wesenbeeck K (2016) Plasma catalysis as an efficient and sustainable air purification technology. 171 p
Keywords: Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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“Functioning of thiocyanate ions during sulphur and sulphur-plus-gold Sensitization”. Charlier E, Gijbels R, Van Doorselaer M, De Keyzer R, , 172 (2000)
Abstract: Not much about the effect of thiocyanate addition on the sulphur ripening is known, although it is used for many applications in photographic practice. Via a combination of tracer analysis and diffuse reflectance spectroscopy the effect of thiocyanate addition on the sulphur and sulphur-plus-gold ripening could be unveiled. When thiocyanate is added prior to the sulphur addition, it appears to rearrange the silver halide surface in such way that the sulphur deposition rate is enhanced, but the supply of interstitials is limited. Addition of thiocyanate after the sulphur reaction results in the formation of thiocyanate complexes with silver, from which a silver ion is more easily deposited in a surface cell of the silver sulphide clusters thus enhancing the sensitization rate. For sulphur-plus-gold sensitized emulsions it was observed that part of the gold ions could be removed out of the Ag2-xAuxS clusters by addition of thiocyanate ions and subsequent washing. Hence, it was concluded that two different types of gold ions are present in the silver sulphide clusters; 1. gold ions which are substitutional for silver (bound between sulphur and bromide ions) 2. gold ions which bridge two or three sulphur atoms. Incorporation of gold ions into silver sulphide clusters suppresses their optical absorption in diffuse reflectance spectroscopy. Since the optical absorption at 505 nm can completely be restored by addition of thiocyanate, it is assumed that the entity absorbing at this wavelength is a monomer of silver sulphide.
Keywords: P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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Flammia L (2018) Emergent phenomena in nanostructured quantum-confined superconducting films. 172 p
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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Verstraelen H (2013) Corrosion in ballast tanks on board of merchant vessels : study of the relation between steel quality and corrosion. 172 p
Keywords: Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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Samaee V (2018) In-situ transmission electron microscopic nanomechanical investigations of Ni. 172 p
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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“Magneto-polaron effect on shallow donors in 3D en Q2S systems”. Devreese JT, Shi JM, Peeters FM Kluwer, Dordrecht, page 173 (1993).
Keywords: H3 Book chapter; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
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Razzokov J (2019) Molecular level simulations for plasma medicine applications. 173 p
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Recent advances in electrochemical biosensors based on fullerene-C60 nano-structured platforms”. Pilehvar S, De Wael K page 173 (2017).
Keywords: H1 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Verbruggen S (2014) TiO2 gas phase photocatalysis from morphological design to plasmonic enhancement. 173 p
Keywords: Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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Nematollahi P (2020) Density functional theory calculations for understanding gas conversion reactions on single metal atom embedded carbon-based nanocatalysts. 173 p
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Analytical electron microscopy of single particles”. Markowicz A, Raeymaekers B, Van Grieken R, Adams F page 173 (1986).
Keywords: H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Determination of ultra-trace levels of palladium in environenmental samples by graphite furnace atomic spectrometry techniques”. Bencs L, Ravindra K, Van Grieken R page 173 (2006).
Keywords: H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Structural heterogeneity within airborne particles”. Injuk J, de Bock L, Van Grieken R page 173 (1998).
Keywords: H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Hao Y (2022) A joint experimental-modeling study of the structure and properties of functional molecular monolayers for the control of organic crystal growth. xiii, 174 p
Abstract: 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.
Keywords: Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
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Gonzalez Garcia A (2021) Tuning the properties of group III-As in the thinnest limit : a theoretical study of single layer and 2D-heterostructures. xvii, 175 p
Abstract: In this thesis, a first-principles research to tune the physical properties of group III-V materials in the thinnest limit is carried out. Among the different methods to tune the mechanical, electronic and magnetic properties of these graphene related materials, we use: two-dimensional (2D) multilayers, straintronics, hydrogen functionalization, and transition metal adsorption. The first part of this research is devoted to a complete characterization of the structural, electronic, mechanical and vibrational properties of 2D group III-As monolayers, obtained from density functional theory. Our findings are used to understand the contribution of the
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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Tschulkow M (2022) A techno-environmental economic assessment of a lignin-first biorefinery : a dynamic and prospective framework for emerging technologies. 175 p
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.
Keywords: Doctoral thesis; Engineering sciences. Technology; Engineering Management (ENM)
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“Conservation of the Amsterdam sunflowers : from past to future”. Hendriks E, Geldof M, van den Berg KJ, Monico L, Miliani C, Moretti P, Iwanicka M, Targowski P, Megens L, de Groot S, van Keulen H, Janssens K, Vanmeert F, van der Snickt G page 175 (2019).
Abstract: This chapter lays out a conservation timeline, from past to future, for the Amsterdam version of Van Gogh's Sunflowers. It starts by considering the restoration history of the painting in order to assess its current physical state, and looks ahead to formulate an appropriate strategy for future conservation treatment and display. Due attention is paid to the two recorded episodes of restoration performed in 1927 and 1961 by the Dutch restorer, Jan Cornelis Traas. Based on physical and chemical investigation of Sunflowers we attempt to reconstruct what these former treatments (which are barely documented) entailed and consider the repercussions for the present condition of the painting. The former interventions by Traas also serve as a benchmark to reflect on current choices made, highlighting the extent to which ideas and methodologies have continued to evolve over the past century as conservation has moved further away from being a singularly craft-based activity to become an established historical and scientific discipline underpinned by ethical guidelines. Jan Cornelis Traas (1898–1984) As mentioned, the two main recorded interventions to the Amsterdam Sunflowers may be associated with the Dutch restorer, Jan Cornelis Traas, who treated the picture in 1927, close to the start of his career, and again in 1961, shortly before he retired. Traas was the first restorer to be appointed at the Mauritshuis in The Hague where he worked from 1931 to 1962 and treated hundreds of paintings, including iconic masterpieces such as Girl with a Pearl Earring by Johannes Vermeer. Yet despite the magnitude and importance of his restoration oeuvre, J.C. Traas (as he is usually referred to in surviving documents), has remained somewhat obscure. He is shown here in the only known surviving photograph of him at work, shortly before he retired (fig. 7.1). Unlike his illustrious contemporaries, A. Martin de Wild (1899–1969) and Helmut Ruhemann (1891–1973), for example, Traas did not publish anything, he appears to have kept no records of his work and no personal archive is known. However, the study of some newly discovered historical documents, combined with physical examination of Sunflowers and a large number of other works he treated, allows us to recover an idea of his working practices and approaches viewed within the context of his day.
Keywords: H1 Book chapter; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES)
DOI: 10.1017/9789048550531.008
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“Proceedings of the 1st International Symposium on Square Bamboos and the Geometree (ISSBG 2022)”. Gielis J, Brasili S page xi, 175 p. (2023).
Keywords: ME3 Book as editor; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.55060/s.atmps.231115.000
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“Plasma models”. Bogaerts A, Gijbels R Wiley, New York, page 176 (1997).
Keywords: H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Structural characterization of organic molecules by laser mass spectrometry”. van Vaeck L, van Roy W, Gijbels R, Adams F Wiley, New York, page 177 (1993).
Keywords: H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Charge ordering and phase transitions in perovskite manganites: correlation with CMR properties”. Hervieu M, Martin C, Van Tendeloo G, Mercey B, Maignan A, Jirak Z, Raveau B s.l., page 179 (2000).
Keywords: H3 Book chapter; Electron microscopy for materials research (EMAT)
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