Molecular dynamics studies on the local composition in Lennard-Jones liquid mixtures and mixtures of nonspherical molecules

Koichiro Nakanishi; Hideki Tanaka

doi:10.1016/0378-3812(83)80108-3

Molecular dynamics studies on the local composition in Lennard-Jones liquid mixtures and mixtures of nonspherical molecules

Koichiro Nakanishi, Hideki Tanaka

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

12 Citations (Scopus)

Abstract

Molecular dynamics calculations have been carried out both for various kinds of mixtures of spherical molecules interacting pairwisely with Lennard-Jones(LJ) potential and for mixtures of diatomic molecules having two centers of LJ-type interaction. Radial distribution function(RDF) and internal energy have been calculated. The local composition(LC) around each kind of central molecule has been evaluated from RDF data. The effect of attractive interaction on LC and the validity of the Wilson and related equations for LC have been discussed.

Original language	English
Pages (from-to)	371-380
Number of pages	10
Journal	Fluid Phase Equilibria
Volume	13
Issue number	C
DOIs	https://doi.org/10.1016/0378-3812(83)80108-3
Publication status	Published - 1983
Externally published	Yes

ASJC Scopus subject areas

Chemical Engineering(all)
Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/0378-3812(83)80108-3

Cite this

@article{4cb67390d5774214913d97dddf2ebf3f,

title = "Molecular dynamics studies on the local composition in Lennard-Jones liquid mixtures and mixtures of nonspherical molecules",

abstract = "Molecular dynamics calculations have been carried out both for various kinds of mixtures of spherical molecules interacting pairwisely with Lennard-Jones(LJ) potential and for mixtures of diatomic molecules having two centers of LJ-type interaction. Radial distribution function(RDF) and internal energy have been calculated. The local composition(LC) around each kind of central molecule has been evaluated from RDF data. The effect of attractive interaction on LC and the validity of the Wilson and related equations for LC have been discussed.",

author = "Koichiro Nakanishi and Hideki Tanaka",

year = "1983",

doi = "10.1016/0378-3812(83)80108-3",

language = "English",

volume = "13",

pages = "371--380",

journal = "Fluid Phase Equilibria",

issn = "0378-3812",

publisher = "Elsevier",

number = "C",

}

TY - JOUR

T1 - Molecular dynamics studies on the local composition in Lennard-Jones liquid mixtures and mixtures of nonspherical molecules

AU - Nakanishi, Koichiro

AU - Tanaka, Hideki

PY - 1983

Y1 - 1983

N2 - Molecular dynamics calculations have been carried out both for various kinds of mixtures of spherical molecules interacting pairwisely with Lennard-Jones(LJ) potential and for mixtures of diatomic molecules having two centers of LJ-type interaction. Radial distribution function(RDF) and internal energy have been calculated. The local composition(LC) around each kind of central molecule has been evaluated from RDF data. The effect of attractive interaction on LC and the validity of the Wilson and related equations for LC have been discussed.

AB - Molecular dynamics calculations have been carried out both for various kinds of mixtures of spherical molecules interacting pairwisely with Lennard-Jones(LJ) potential and for mixtures of diatomic molecules having two centers of LJ-type interaction. Radial distribution function(RDF) and internal energy have been calculated. The local composition(LC) around each kind of central molecule has been evaluated from RDF data. The effect of attractive interaction on LC and the validity of the Wilson and related equations for LC have been discussed.

UR - http://www.scopus.com/inward/record.url?scp=0020830415&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0020830415&partnerID=8YFLogxK

U2 - 10.1016/0378-3812(83)80108-3

DO - 10.1016/0378-3812(83)80108-3

M3 - Article

AN - SCOPUS:0020830415

SN - 0378-3812

VL - 13

SP - 371

EP - 380

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

IS - C

ER -

Molecular dynamics studies on the local composition in Lennard-Jones liquid mixtures and mixtures of nonspherical molecules

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this