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Erdös, M. (author)
In this thesis, molecular simulations of porous materials are performed, ranging from testing theories using simple models to predicting thermodynamic properties of realistic complex systems. Porous materials such as zeolites, MOFs, and cyclodextrins (CDs) are studied for waste water treatment and energy related applications. The purpose of the...
doctoral thesis 2022
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Koeze, D.J. (author)
This thesis considers the mechanical properties of amorphous solids such as foams, emulsions, and granular media. Each of these systems consists of “particles” (bubbles, droplets, grains) in a dense, disordered structure. As a system is compressed, it eventually forms enough contacts between particles that it can support a load, including...
doctoral thesis 2022
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Seyed Salehi, H. (author)
In this thesis, thermodynamic and structural properties of different deep eutectic solvent (DESs), and mixtures of DESs with gases or water, were computed using the state-of-the-art molecular simulations and computational methods. Discussions were presented on the influence of the intermolecular interactions and liquid structure of DESs on...
doctoral thesis 2022
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Dawass, N. (author)
The Kirkwood–Buff (KB) theory is one of the most rigorous solution theories that<br/>connects molecular structure to macroscopic behaviour. The key quantity, the so–called KB Kirkwood–Buff Integrals (KBIs), are defined either in terms of fluctuations in the number of molecules or integrals over radial distribution functions over open subvolumes....
doctoral thesis 2021
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Caro Ortiz, S.A. (author)
The separation of C8 aromatic hydrocarbons (e.g. xylenes) is one of the most important processes in the petrochemical industry. Current research efforts are focused on materials that can decrease the energy consumption and increase the efficiency of the separation process. Industrial processing of C8 aromatics typically considers adsorption in a...
doctoral thesis 2021
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Boschan, J. (author)
Systems far from equilibrium have numerous practical uses, but challenge our understanding of their underlying physics. Materials like foams, emulsions, suspensions and granular matter can show liquidlike properties or get trapped in a solidlike jammed state. The phase transition between the flowing and static state is often referred to as the ...
doctoral thesis 2021
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Toa, X. (author)
Energy shortage and energy related environmental problems are urgent issues to be addressed in the coming years. Low-grade heat is utilized to drive energy conversion cycle and to produce electricity, which is a renewable and sustainable approach to energy supply. These thermodynamic cycles for energy conversion require eco-friendly working...
doctoral thesis 2021
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Hens, R. (author)
In the past decades, molecular simulation has become an important tool for studying phase and reaction equilibria. In this dissertation, we work on improvements of the Continuous Fractional Component (CFC) method in Monte Carlo simulations. We also develop a software package for molecular simulations that uses this method. In Chapter 2, we...
doctoral thesis 2020
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Rahbari, A. (author)
Improving and developing simulation techniques are key to obtaining higher efficiency and accuracy in molecular simulations of dense liquid systems. The methodology development introduced in this thesis is relevant both for academia and industrial applications. In this thesis, the methods developments/improvements for molecular simulations are...
doctoral thesis 2020
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Jamali, S.H. (author)
Knowledge on transport properties of fluids is of great interest for process<br/>and product design development in the chemical, food, pharmaceutical, and<br/>biotechnological industry. In the past few decades, molecular simulation has<br/>become a powerful tool to calculate these properties. In this context, Molecular<br/>Dynamics (MD) is...
doctoral thesis 2020
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Gudjonsdottir, V. (author)
One of the most important steps we can take to minimize global warming is to become more energy efficient. An important example with potential for improvement is the large amount of energy wasted through waste heat streams in industry. For a long time there has already existed a solution that can efficiently upgrade waste heat streams to useful...
doctoral thesis 2020
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Becker, T. (author)
Undoubtedly, materials that can be tuned on a molecular level offer tremendous opportunities. However, to understand and customize such materials is challenging. In this context, molecular simulation can be helpful. The work presented in this thesis deals with two types of materials, Metal-Organic Frameworks and Ionic Liquids, and the study with...
doctoral thesis 2019
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Baumgarten, K. (author)
Network materials, foams, and emulsions are ubiquitous in our daily life. We have a good intuition about how they respond as we handle them, but our theoretical understanding is poor. One of their most interesting features is that they are unusually fragile and appear to switch between solid and liquid state seamlessly. <br/>In fact, foams and...
doctoral thesis 2019
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Wang, M. (author)
Improving efficiencies of thermal energy conversion systems is an important way to slow down global warming and mitigate climate change. Vapor absorption heat pump and refrigeration cycles are highly efficient ways of heating and cooling. These thermally activated systems also provide opportunities for the integration with a wide spectrum of low...
doctoral thesis 2019
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Poursaeidesfahani, A. (author)
Separation and selective production of branched paraffins are among the most important and still challenging processes in the oil and gas industry. Addition of branched hydrocarbons can increase the octane number of a fuel without causing additional environmental concerns. Conversion of linear hydrocarbons into branched ones also improves the...
doctoral thesis 2019
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Zhou, H. (author)
The research presented in this thesis focuses on the use of hydrate slurries in the air conditioning and refrigeration areas. Both experimental and mathematical methods have been used. Hydrate slurries have been suggested as promising cold storage materials that can be used in air conditioning systems due to their high latent heat (193 kJ/kg and...
doctoral thesis 2017
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Kachko, A. (author)
doctoral thesis 2016
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Oyarzún Rivera, B.A. (author)
Monte Carlo simulations were performed in the NPT ensemble and in an expanded version of the Gibbs ensemble. The phase behavior of single-phase hard-sphere chain fluids was determined using NPT ensemble simulations, while the isotropic-nematic phase equilibrium of single-component and binary mixtures of hard-sphere and Lennard-Jones fluids was...
doctoral thesis 2016
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Fan, Z. (author)
The aim of the study described in this thesis is to obtain a profound understanding of transformations in NCs at the atomic level, by performing molecular simulations for such transformations, and by comparing the simulation results with available experimental high resolution transmission electron microscopy (HRTEM) data to validate the...
doctoral thesis 2016
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Ramdin, M. (author)
In this thesis, we investigated the potential of physical ILs for CO2 capture at pre-combustion and natural gas sweetening conditions. The performance of ILs with respect to conventional solvents is assessed in terms of gas solubilities and selectivities. The work discussed in this thesis consists of two parts. The first part deals with...
doctoral thesis 2015
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