Determination of excess gibbs free energy of quantum mixtures by path integral Monte Carlo simulations

Anping Liu; Thomas L. Beck

doi:10.1080/00268979500101961

Determination of excess gibbs free energy of quantum mixtures by path integral Monte Carlo simulations

Anping Liu, Thomas L. Beck

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

14 Scopus citations

Abstract

We report a new path integral method for calculating the difference in chemical potentials for a quantum mixture, which is a combination of the difference method and the ‘f−g’ method. The method is based on distribution functions of Active changes of paths of real particles in the system. We applied the new method to the isotopic mixture,³He +⁴He, at T = 2 K. The excess Gibbs free energy was computed over a range of compositions; the results are in relatively good agreement with experimental data. The method thus shows promise for further applications in the study of thermodynamic properties of dense quantum mixtures.

Original language	English
Pages (from-to)	225-233
Number of pages	9
Journal	Molecular Physics
Volume	86
Issue number	2
DOIs	https://doi.org/10.1080/00268979500101961
State	Published - Oct 10 1995
Externally published	Yes

Funding

The authors thank the National Science Foundation (CHE-9225123) for financial support and the Ohio Supercomputer Center for providing the computer time.

Funders	Funder number
National Science Foundation	CHE-9225123

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1080/00268979500101961

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abstract = "We report a new path integral method for calculating the difference in chemical potentials for a quantum mixture, which is a combination of the difference method and the {\textquoteleft}f−g{\textquoteright} method. The method is based on distribution functions of Active changes of paths of real particles in the system. We applied the new method to the isotopic mixture,3He +4He, at T = 2 K. The excess Gibbs free energy was computed over a range of compositions; the results are in relatively good agreement with experimental data. The method thus shows promise for further applications in the study of thermodynamic properties of dense quantum mixtures.",

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AB - We report a new path integral method for calculating the difference in chemical potentials for a quantum mixture, which is a combination of the difference method and the ‘f−g’ method. The method is based on distribution functions of Active changes of paths of real particles in the system. We applied the new method to the isotopic mixture,3He +4He, at T = 2 K. The excess Gibbs free energy was computed over a range of compositions; the results are in relatively good agreement with experimental data. The method thus shows promise for further applications in the study of thermodynamic properties of dense quantum mixtures.

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Determination of excess gibbs free energy of quantum mixtures by path integral Monte Carlo simulations

Abstract

Funding

UN SDGs

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