0000000001314426

AUTHOR

Noura Dawass

showing 5 related works from this author

Finite-size effects of Kirkwood–Buff integrals from molecular simulations

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 liquids with macroscopic properties such as partial derivatives of activity coefficients, partial molar volumes and compressibilities. Originally, KB integrals were formulated for open and infinite systems which are difficult to access with standard Molecular Dynamics (MD) simulations. Recently, KB integrals for finite and open systems were formulated (J Phys Chem Lett. 2013;4:235). From the scaling of KB integrals for finite subvolumes, embedded in larger reservoirs, with the…

Thermodynamic stateGeneral Chemical EngineeringMonte Carlo methodInverse02 engineering and technology01 natural sciencesMolecular dynamicsthermodynamicsKirkwood–Buff integrals0103 physical sciencesfinite-size effectsGeneral Materials ScienceStatistical physicsScalingPhysics010304 chemical physicsIsotropyGeneral Chemistry021001 nanoscience & nanotechnologyCondensed Matter Physicsmolecular dynamicsModeling and SimulationThermodynamic limitPartial derivative0210 nano-technologyInformation Systems
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Kirkwood-Buff integrals from molecular simulation

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 molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density fluctuations in the grand-canonical ensemble. Various methods have been proposed to estimate KB integrals from molecular simulation. In this work, we review the available methods to compute KB integrals from molecular simulations of finite systems, and particular attention is paid to finite-size effects. We also review various applications of KB integrals comput…

Work (thermodynamics)010405 organic chemistryChemistryGeneral Chemical EngineeringIsotropySolution theoryStructure (category theory)Finite systemGeneral Physics and AstronomyMolecular simulation02 engineering and technology01 natural sciences0104 chemical sciencesKirkwood-Buff integrals020401 chemical engineeringVolume (thermodynamics)Statistical physicsKirkwood-Buff theoryMolecular simulations0204 chemical engineeringPhysical and Theoretical ChemistryDensity fluctuationsSmall system methodFluid Phase Equilibria
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Kirkwood–Buff Integrals Using Molecular Simulation: Estimation of Surface Effects

2020

Kirkwood&ndash

Surface (mathematics)PhysicsWork (thermodynamics)Finite volume method010304 chemical physicsScale (ratio)nanothermodynamicsGeneral Chemical Engineeringsurface effectsExtrapolationInverse02 engineering and technology021001 nanoscience & nanotechnology01 natural sciencesArticlemolecular dynamicsKirkwood-Buff integralslcsh:Chemistrylcsh:QD1-9990103 physical sciencesThermodynamic limitGeneral Materials ScienceStatistical physics0210 nano-technologyScalingNanomaterials
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Kirkwood–Buff integrals of finite systems

2018

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 fluctuations inside such subvolumes, or from integrals of radial distribution functions (RDFs). Here, based on the second approach, we establish a framework to compute KB integrals for subvolumes with arbitrary convex shapes. This requires a geometric function w(x) which depends on the shape of the subvolume, and the relative position inside the subvolu…

Physics010304 chemical physicsBiophysicsFinite system02 engineering and technology021001 nanoscience & nanotechnologyCondensed Matter Physicssmall-systems thermodynamics01 natural sciencesConnection (mathematics)Classical mechanicsKirkwood–Buff integrals0103 physical sciencesPhysical and Theoretical Chemistry0210 nano-technologyMolecular BiologyMolecular Physics: an international journal at the interface between chemistry and physics
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Kirkwood–Buff integrals of finite systems: shape effects

2018

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 fluctuations inside such subvolumes, or from integrals of radial distribution functions (RDFs). Here, based on the second approach, we establish a framework to compute KB integrals for subvolumes with arbitrary convex shapes. This requires a geometric function w(x) which depends on the shape of the subvolume, and the relative position inside the subvolu…

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