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Wasik, Dominika O. (author), Vicent-Luna, José Manuel (author), Luna-Triguero, Azahara (author), Dubbeldam, David (author), Vlugt, T.J.H. (author), Calero, Sofía (author)The series of metal–organic frameworks M-MOF-74 gained popularity in the field of capture and separation of CO<sub>2</sub> due to the presence of numerous, highly reactive open-metal sites. The description of effective interactions between guest molecules and open-metal sites without accounting for polarization effects is challenging but it...journal article 2024
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Fang, B. (author), Lü, Tao (author), Li, Wei (author), Moultos, O. (author), Vlugt, T.J.H. (author), Ning, Fulong (author)Knowledge on the kinetics of gas hydrate dissociation in clay pores at static and dynamic fluid conditions is a fundamental scientific issue for improving gas production efficiency from hydrate deposits using thermal stimulation and depressurization respectively. Here, molecular dynamics simulations were used to investigate poly- and mono...journal article 2024
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Lagerweij, Jelle (author)In this work, the added value of machine learning (ML) molecular force fields (FF) for the community of molecular simulations is showcased by successfully calculating transport properties of aqueous potassium hydroxide (KOH (aq)). Classical FFs use relatively simple interatomic potentials to simulate the nano scale. These simulations can predict...master thesis 2023
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Döpke, M.F. (author)Experimentally investigating the nanoscale behavior at oxide-electrolyte interfaces has proven to be extremely challenging. Molecular Dynamics (MD) simulations have arisen as a potential computational alternative to gain atomic level insights at these interfaces. But how accurately do these simulations represent the physics and chemistry at the...doctoral thesis 2023
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Polat, H.M. (author), de Meyer, Frédérick (author), Houriez, Céline (author), Coquelet, Christophe (author), Moultos, O. (author), Vlugt, T.J.H. (author)We investigated the effect of temperature and monoethanolamine (MEA) concentration on the self-diffusivity of acid gases, CO<sub>2</sub>, and H<sub>2</sub>S in aqueous MEA solutions. For this purpose, we computed densities of pure MEA and 30 wt% MEA/water solutions while scaling the LJ energy (ϵ) parameter and point charges of MEA. Results...journal article 2023
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Wasik, Dominika O. (author), Martín-Calvo, Ana (author), Gutiérrez-Sevillano, Juan José (author), Dubbeldam, David (author), Vlugt, T.J.H. (author), Calero, Sofía (author)Formic acid production from CO<sub>2</sub> allows the reduction of carbon dioxide emissions while synthesizing a product with a wide range of applications. CO<sub>2</sub> hydrogenation is challenging due to the cost of transition metal catalysts and the toxicity of the transition elements. In this work, the thermodynamic confinement effects...journal article 2023
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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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Agarwal, Umang (author), Rigutto, Marcello S. (author), Zuidema, Erik (author), Jansen, A. P.J. (author), Poursaeidesfahani, A. (author), Sharma, S. (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)A reactor model that deconvolutes thermodynamics of adsorption of hydrocarbon in the pores of zeolite Beta, obtained by Configurational-bias Monte Carlo simulations, from intrinsic, intraporous kinetics of hydroisomerization and hydrocracking reactions, provides a good quantitative description of all significant reactions in the kinetic...journal article 2022
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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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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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Geerdink, Daan (author)The energy mix of the future is likely to feature hydrogen due to its versatility. For effective use in energy storage, hydrogen has to be compressed. Conventional electrolysis of water and subsequent mechanical compression of hydrogen is an energy intensive process. A one-step conversion and compression can take place in a Electrochemical...master 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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Rahbari, A. (author), Josephson, Tyler R. (author), Sun, Yangzesheng (author), Moultos, O. (author), Dubbeldam, D. (author), Siepmann, J. Ilja (author), Vlugt, T.J.H. (author)Partial molar properties are of fundamental importance for understanding properties of non-ideal mixtures. Josephson and co-workers (Mol. Phys. 2019, 117, 3589–3602) used least squares multiple linear regression to obtain partial molar properties in open constant-pressure ensembles. Assuming composition-independent partial molar properties...journal article 2020
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Erdös, M. (author), Galteland, O. (author), Bedeaux, Dick (author), Kjelstrup, Signe (author), Moultos, O. (author), Vlugt, T.J.H. (author)The accurate description of the behavior of fluids in nanoporous materials is of great importance for numerous industrial applications. Recently, a new approach was reported to calculate the pressure of nanoconfined fluids. In this approach, two different pressures are defined to take into account the smallness of the system: the so-called...journal article 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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Brenkman, Jeroen (author)Renewable energy projects, such as wind and solar (PV) parks, are rapidly being built to replace fossil fuel based energy sources. The major drawback of electricity production from renewable sources is that they are intermittent and therefore lead to amismatch between the supply and the demand of energy. Energy storage in the form of hydrogen...master thesis 2019
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Tsimpanogiannis, Ioannis N. (author), Moultos, O. (author), Franco, Luís F.M. (author), Spera, Marcelle B.de M. (author), Erdös, M. (author), Economou, Ioannis G. (author)We present a detailed overview of classical molecular simulation studies examining the self-diffusion coefficient of water. The self-diffusion coefficient is directly associated with the calculations of tracer or mutual diffusion coefficient of mixtures and, therefore, is a fundamental transport property, essential for an accurate description...review 2019
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Rahbari, A. (author), Hens, R. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)The CFCMC simulation methodology considers an expanded ensemble to solve the problem of low insertion/deletion acceptance probabilities in open ensembles. It allows for a direct calculation of the chemical potential by binning of the coupling parameter λ and using the probabilities p(λ = 0) and p(λ = 1), which require extrapolation. Here, we...journal article 2019
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Luna-Triguero, Azahara (author), Sławek, A. (author), Huinink, H.P. (author), Vlugt, T.J.H. (author), Poursaeidesfahani, A. (author), Vicent-Luna, J.M. (author), Calero, S. (author)According to the European Commission, in 2016 the residential sector represented 25.4% of the final energy consumption. Heating and cooling in EU households account for 69.1% of the total energy consumption. The fraction of 84% for heating and cooling is still generated from fossil fuels, and only 16% is generated from renewable energy. To...journal article 2019
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