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Dawass, N. (author), Langeveld, Jilles (author), Ramdin, M. (author), Pérez-Gallent, Elena (author), Villanueva, Angel A. (author), Giling, Erwin J.M. (author), Langerak, Jort (author), van den Broeke, L.J.P. (author), Vlugt, T.J.H. (author), Moultos, O. (author)Recently, deep eutectic solvents (DES) have been considered as possible electrolytes for the electrochemical reduction of CO2 to value-added products such as formic and oxalic acids. The applicability of pure DES as electrolytes is hindered by high viscosities. Mixtures of DES with organic solvents can be a promising way of designing superior...journal article 2022
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Celebi, A.T. (author), Dawass, N. (author), Moultos, O. (author), Vlugt, T.J.H. (author)Deep eutectic solvents (DESs) have emerged as a cheaper and greener alternative to conventional organic solvents. Choline chloride (ChCl) mixed with urea at a molar ratio of 1:2 is one of the most common DESs for a wide range of applications such as electrochemistry, material science, and biochemistry. In this study, molecular dynamics...journal article 2021
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Dawass, N. (author), Wanderley, Ricardo R. (author), Ramdin, M. (author), Moultos, O. (author), Knuutila, Hanna K. (author), Vlugt, T.J.H. (author)Knowledge on the solubility of gases, especially carbon dioxide (CO2), in monoethylene glycol (MEG) is relevant for a number of industrial applications such as separation processes and gas hydrate prevention. In this study, the solubility of CO2 in MEG was measured experimentally at temperatures of 333.15, 353.15, and 373.15 K. Experimental...journal article 2020
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Dawass, N. (author), Krüger, Peter (author), Schnell, Sondre K. (author), Moultos, O. (author), Economou, Ioannis G. (author), Vlugt, T.J.H. (author), Simon, JM (author)Kirkwood–Buff (KB) integrals provide a connection between microscopic properties and thermodynamic properties of multicomponent fluids. The estimation of KB integrals using molecular simulations of finite systems requires accounting for finite size effects. In the small system method, properties of finite subvolumes with different sizes...journal article 2020
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Hens, R. (author), Rahbari, A. (author), Caro Ortiz, S.A. (author), Dawass, N. (author), Erdös, M. (author), Poursaeidesfahani, A. (author), Seyed Salehi, H. (author), Celebi, A.T. (author), Ramdin, M. (author), Moultos, O. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble. Molecule transfers...journal article 2020
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Dawass, N. (author), Krüger, Peter (author), Schnell, Sondre K. (author), Simon, Jean Marc (author), Vlugt, T.J.H. (author)The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density...journal article 2019
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Dawass, N. (author), Krüger, Peter (author), Simon, JM (author), Vlugt, T.J.H. (author)The Kirkwood–Buff (KB) theory provides an important connection between microscopic density fluctuations in liquids and macroscopic properties. Recently, Krüger et al. derived equations for KB integrals for finite subvolumes embedded in a reservoir. Using molecular simulation of finite systems, KB integrals can be computed either from density...journal article 2018
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Dawass, N. (author), Krüger, Peter (author), Schnell, S. K. (author), Bedeaux, D. (author), Kjelstrup, S (author), Simon, J. M. (author), Vlugt, T.J.H. (author)The modelling of thermodynamic properties of liquids from local density fluctuations is relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory connects the microscopic structure of isotropic liquids with macroscopic properties such as partial derivatives of activity coefficients, partial molar volumes and...journal article 2018