Literature DB >> 26283427

Kirkwood-Buff Integrals for Finite Volumes.

Peter Krüger1, Sondre K Schnell, Dick Bedeaux2, Signe Kjelstrup2, Thijs J H Vlugt, Jean-Marc Simon1.   

Abstract

Exact expressions for finite-volume Kirkwood-Buff (KB) integrals are derived for hyperspheres in one, two, and three dimensions. These integrals scale linearly with inverse system size. From this, accurate estimates of KB integrals for infinite systems are obtained, and it is shown that they converge much better than the traditional expressions. We show that this approach is very suitable for the computation of KB integrals from molecular dynamics simulations, as we obtain KB integrals for open systems by simulating closed systems.

Keywords:  liquids; mixtures; molecular dynamics simulation; pair correlation functions; small systems; thermodynamic properties

Year:  2012        PMID： 26283427     DOI： 10.1021/jz301992u

Source DB:  PubMed          Journal:  J Phys Chem Lett        ISSN： 1948-7185            Impact factor:   6.475


  13 in total

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5.  Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects.

Authors:  Noura Dawass; Peter Krüger; Sondre K Schnell; Othonas A Moultos; Ioannis G Economou; Thijs J H Vlugt; Jean-Marc Simon
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10.  Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics.

Authors:  Seyed Hossein Jamali; Remco Hartkamp; Christos Bardas; Jakob Söhl; Thijs J H Vlugt; Othonas A Moultos
Journal:  J Chem Theory Comput       Date:  2018-10-23       Impact factor: 6.006
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