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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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Dettagli Bibliografici
Pubblicato in:Nanomaterials (Basel)
Autori principali: Dawass, Noura, Krüger, Peter, Schnell, Sondre K., Moultos, Othonas A., Economou, Ioannis G., Vlugt, Thijs J. H., Simon, Jean-Marc
Natura: Artigo
Lingua:Inglês
Pubblicazione: MDPI 2020
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7221661/
https://ncbi.nlm.nih.gov/pubmed/32316368
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/nano10040771
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