DOI: 10.1063/1.472721. Efficient pressure estimation in molecular simulations without evaluating the virial

Efficient pressure estimation in molecular simulations without evaluating the virial

10.1063/1.472721

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A method for calculating the pressure in molecular simulations that does not require calculation of the virial is proposed, building on earlier work by [R. Eppenga and D. Frenkel, Mol. Phys. 52, 1303 (1984)]. The method requires ‘‘test’’ volume changes and it is particularly efficient for ensembles demanding volume fluctuations, such as the Gibbs ensemble. The method is validated by calculating the pressure in Gibbs ensemble simulations for monoatomic and polyatomic fluids.

Bibliography

Harismiadis, V. I., Vorholz, J., & Panagiotopoulos, A. Z. (1996). Efficient pressure estimation in molecular simulations without evaluating the virial. The Journal of Chemical Physics, 105(18), 8469â8470.

Authors 3

V. I. Harismiadis (first)
J. Vorholz (additional)
A. Z. Panagiotopoulos (additional)

References 11 Referenced 80

{'key': '2024021101305135700_r1'}
10.1002/mats.1993.040020204 / Makromol. Chem. Theory Simul. (1993)
10.1021/jp952646x / J. Phys. Chem. (1996)
10.1080/00268978400101951 / Mol. Phys. (1984)
10.1080/00268978700101491 / Mol. Phys. (1987)
10.1080/00268978800100361 / Mol. Phys. (1988)
10.1021/j100031a034 / J. Phys. Chem. (1995)
10.1021/j100007a006 / J. Phys. Chem. (1995)
10.1063/1.1734110 / J. Phys. Chem. (1963)
10.1080/00268978900102651 / Mol. Phys. (1989)
10.1080/00268979200102111 / Mol. Phys. (1992)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:31 p.m.)
Indexed	3 months, 2 weeks ago (May 14, 2025, 4:05 p.m.)
Issued	28 years, 9 months ago (Nov. 8, 1996)
Published	28 years, 9 months ago (Nov. 8, 1996)
Published Print	28 years, 9 months ago (Nov. 8, 1996)

Funders 0

None

BibTeX

@article{Harismiadis_1996, title={Efficient pressure estimation in molecular simulations without evaluating the virial}, volume={105}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.472721}, DOI={10.1063/1.472721}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Harismiadis, V. I. and Vorholz, J. and Panagiotopoulos, A. Z.}, year={1996}, month=nov, pages={8469–8470} }

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