Blar i NTNU Open på forfatter "Dawass, Noura"
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Finite-size effects of Kirkwood–Buff integrals from molecular simulations
Dawass, Noura; Kruger, Pieter; Schnell, Sondre Kvalvåg; Bedeaux, Dick; Kjelstrup, Signe; Simon, Jean Marc; Vlugt, Thijs (Journal article; Peer reviewed, 2017)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 ... -
Kirkwood-Buff integrals from molecular simulation
Dawass, Noura; Krüger, Peter; Schnell, Sondre Kvalvåg; Simon, Jean-Marc; Vlugt, Thijs J.H. (Journal article; Peer reviewed, 2019)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 ... -
Kirkwood–Buff Integrals Using Molecular Simulation: Estimation of Surface Effects
Dawass, Noura; Krüger, Peter; Schnell, Sondre Kvalvåg; Moultos, Othonas A.; Economou, Ioannis; Vlugt, Thijs J.H.; Simon, Jean-Marc (Peer reviewed; Journal article, 2020)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 ... -
Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation
Dawass, Noura; Wanderley, Ricardo Ramos; Ramdin, Mahinder; Moultos, Othonas A.; Knuutila, Hanna K; Vlugt, Thijs J.H. (Peer reviewed; Journal article, 2020)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, ...