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

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...

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Detalles Bibliográficos
Autores principales:	Dawass, Noura, Krüger, Peter, Schnell, Sondre K., Moultos, Othonas A., Economou, Ioannis G., Vlugt, Thijs J. H., Simon, Jean-Marc
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221661/ https://www.ncbi.nlm.nih.gov/pubmed/32316368 http://dx.doi.org/10.3390/nano10040771

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