Calculation of free energies of Lennard-Jones crystals via molecular dynamics

Pierre Deymier; Gretchen Kalonji

doi:10.1063/1.451003

Calculation of free energies of Lennard-Jones crystals via molecular dynamics

Pierre Deymier, Gretchen Kalonji

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

6 Scopus citations

Abstract

The effectiveness of the determinant method and of energy distribution methods for the calculation of free energies with molecular dynamics sampling in the isothermal-isobaric ensemble has been demonstrated. The accuracy of the methods employed has been characterized. The quasiharmonic and anharmonic free energies of two-dimensional and three-dimensional crystals have been estimated over a wide range of temperatures.

Original language	English (US)
Pages (from-to)	2937-2942
Number of pages	6
Journal	The Journal of chemical physics
Volume	85
Issue number	5
DOIs	https://doi.org/10.1063/1.451003
State	Published - 1986
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.451003

Cite this

@article{e4f5deb89bf247338e4c826dc963b0b5,

title = "Calculation of free energies of Lennard-Jones crystals via molecular dynamics",

abstract = "The effectiveness of the determinant method and of energy distribution methods for the calculation of free energies with molecular dynamics sampling in the isothermal-isobaric ensemble has been demonstrated. The accuracy of the methods employed has been characterized. The quasiharmonic and anharmonic free energies of two-dimensional and three-dimensional crystals have been estimated over a wide range of temperatures.",

author = "Pierre Deymier and Gretchen Kalonji",

year = "1986",

doi = "10.1063/1.451003",

language = "English (US)",

volume = "85",

pages = "2937--2942",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "5",

}

TY - JOUR

T1 - Calculation of free energies of Lennard-Jones crystals via molecular dynamics

AU - Deymier, Pierre

AU - Kalonji, Gretchen

PY - 1986

Y1 - 1986

N2 - The effectiveness of the determinant method and of energy distribution methods for the calculation of free energies with molecular dynamics sampling in the isothermal-isobaric ensemble has been demonstrated. The accuracy of the methods employed has been characterized. The quasiharmonic and anharmonic free energies of two-dimensional and three-dimensional crystals have been estimated over a wide range of temperatures.

AB - The effectiveness of the determinant method and of energy distribution methods for the calculation of free energies with molecular dynamics sampling in the isothermal-isobaric ensemble has been demonstrated. The accuracy of the methods employed has been characterized. The quasiharmonic and anharmonic free energies of two-dimensional and three-dimensional crystals have been estimated over a wide range of temperatures.

UR - http://www.scopus.com/inward/record.url?scp=36549097179&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36549097179&partnerID=8YFLogxK

U2 - 10.1063/1.451003

DO - 10.1063/1.451003

M3 - Article

AN - SCOPUS:36549097179

SN - 0021-9606

VL - 85

SP - 2937

EP - 2942

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 5

ER -

Calculation of free energies of Lennard-Jones crystals via molecular dynamics

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this