Fluctuation simulations and the calculation of mechanical partial molar properties

Pablo G. Debenedetti

doi:10.1080/08927028908032782

Fluctuation simulations and the calculation of mechanical partial molar properties

Pablo G. Debenedetti

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

A method for the direct calculation of partial molar volumes, energies, and enthalpies in multicomponent mixtures in which all species have finite concentrations is presented. The approach, which is based on fluctuation theory, allows the simultaneous determination of the properties of all components in the mixture. The advantages and limitations of the method are illustrated through the (N, U, V) molecular dynamics calculation of the mechanical partial molar properties of two binary Lennard-Jones mixtures.

Original language	English (US)
Pages (from-to)	33-53
Number of pages	21
Journal	Molecular Simulation
Volume	2
Issue number	1-2
DOIs	https://doi.org/10.1080/08927028908032782
State	Published - Jan 1 1989

All Science Journal Classification (ASJC) codes

Chemistry(all)
Information Systems
Modeling and Simulation
Chemical Engineering(all)
Materials Science(all)
Condensed Matter Physics

Keywords

Partial molar properties
fluctuations
grand canonical ensemble
molecular dynamics

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10.1080/08927028908032782

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title = "Fluctuation simulations and the calculation of mechanical partial molar properties",

abstract = "A method for the direct calculation of partial molar volumes, energies, and enthalpies in multicomponent mixtures in which all species have finite concentrations is presented. The approach, which is based on fluctuation theory, allows the simultaneous determination of the properties of all components in the mixture. The advantages and limitations of the method are illustrated through the (N, U, V) molecular dynamics calculation of the mechanical partial molar properties of two binary Lennard-Jones mixtures.",

keywords = "Partial molar properties, fluctuations, grand canonical ensemble, molecular dynamics",

author = "Debenedetti, {Pablo G.}",

note = "Funding Information: All calculations were performed on a Cyber 205 machine at the John von Neumann Center for Scientific Computing at Princeton. Supercomputer time grants from the National Science Foundation (CBT-85 17739) and the John von Neumann Center hational Allocations Committee, and the financial support of the h-ational Science Foundation (grant CBT-86570 10) are gratefully acknowledged.",

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N1 - Funding Information: All calculations were performed on a Cyber 205 machine at the John von Neumann Center for Scientific Computing at Princeton. Supercomputer time grants from the National Science Foundation (CBT-85 17739) and the John von Neumann Center hational Allocations Committee, and the financial support of the h-ational Science Foundation (grant CBT-86570 10) are gratefully acknowledged.

PY - 1989/1/1

Y1 - 1989/1/1

N2 - A method for the direct calculation of partial molar volumes, energies, and enthalpies in multicomponent mixtures in which all species have finite concentrations is presented. The approach, which is based on fluctuation theory, allows the simultaneous determination of the properties of all components in the mixture. The advantages and limitations of the method are illustrated through the (N, U, V) molecular dynamics calculation of the mechanical partial molar properties of two binary Lennard-Jones mixtures.

AB - A method for the direct calculation of partial molar volumes, energies, and enthalpies in multicomponent mixtures in which all species have finite concentrations is presented. The approach, which is based on fluctuation theory, allows the simultaneous determination of the properties of all components in the mixture. The advantages and limitations of the method are illustrated through the (N, U, V) molecular dynamics calculation of the mechanical partial molar properties of two binary Lennard-Jones mixtures.

KW - Partial molar properties

KW - fluctuations

KW - grand canonical ensemble

KW - molecular dynamics

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JF - Molecular Simulation

SN - 0892-7022

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Fluctuation simulations and the calculation of mechanical partial molar properties

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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