Search results for "Kirkwood–Buff integrals"

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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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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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