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Erdös, M. (author), Frangou, Michalis (author), Vlugt, T.J.H. (author), Moultos, O. (author)Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native α-, β- and γ-CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect of the system size on the computed self-diffusivity is investigated...journal article 2021
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Polat, H.M. (author), van der Geest, Casper (author), de Meyer, Frédérick (author), Houriez, Céline (author), Vlugt, T.J.H. (author), Moultos, O. (author)Experimentally measuring the diffusivities of CO<sub>2</sub> and H<sub>2</sub>S in aqueous alkanolamine solutions presents an extremely challenging task. To overcome this challenge, we performed Molecular Dynamics (MD) simulations to study the effects of temperature and N-methyldiethanolamine (MDEA) concentration on self-diffusivities of CO...journal article 2023
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Jamali, S.H. (author), Bardow, André (author), Vlugt, T.J.H. (author), Moultos, O. (author)The system-size dependence of computed mutual diffusion coefficients of multicomponent mixtures is investigated, and a generalized correction term is derived. The generalized finite-size correction term was validated for the ternary molecular mixture chloroform/acetone/methanol as well as 28 ternary LJ systems. It is shown that only the...journal article 2020
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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