Derivation of operational definitions for the computer calculation of partial molar properties in multicomponent mixtures

Pablo G. Debenedetti

doi:10.1016/0009-2614(86)80133-6

Derivation of operational definitions for the computer calculation of partial molar properties in multicomponent mixtures

Pablo G. Debenedetti

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

6 Scopus citations

Abstract

Two sets of fluctuation-explicit operational definitions for partial molar enthalpies, energies and volumes are derived. The equations are valid for multicomponent and binary mixtures, respectively, and allow the calculation of partial molar volumes, energies, and enthalpies through both deterministic and stochastic computer simulations.

Original language	English (US)
Pages (from-to)	325-329
Number of pages	5
Journal	Chemical Physics Letters
Volume	132
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(86)80133-6
State	Published - Dec 12 1986

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

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10.1016/0009-2614(86)80133-6

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title = "Derivation of operational definitions for the computer calculation of partial molar properties in multicomponent mixtures",

abstract = "Two sets of fluctuation-explicit operational definitions for partial molar enthalpies, energies and volumes are derived. The equations are valid for multicomponent and binary mixtures, respectively, and allow the calculation of partial molar volumes, energies, and enthalpies through both deterministic and stochastic computer simulations.",

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AU - Debenedetti, Pablo G.

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N2 - Two sets of fluctuation-explicit operational definitions for partial molar enthalpies, energies and volumes are derived. The equations are valid for multicomponent and binary mixtures, respectively, and allow the calculation of partial molar volumes, energies, and enthalpies through both deterministic and stochastic computer simulations.

AB - Two sets of fluctuation-explicit operational definitions for partial molar enthalpies, energies and volumes are derived. The equations are valid for multicomponent and binary mixtures, respectively, and allow the calculation of partial molar volumes, energies, and enthalpies through both deterministic and stochastic computer simulations.

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JO - Chemical Physics Letters

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Derivation of operational definitions for the computer calculation of partial molar properties in multicomponent mixtures

Abstract

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