DOI: 10.1063/1.1842068. Further application of the constrained fluid λ-integration method

Further application of the constrained fluid λ-integration method

10.1063/1.1842068

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Previously we proposed a three stage, and recently a single stage nonphysical λ-integration path for thermodynamically coupling bulk solid and liquid states directly. In this work we further apply these paths, specifically the newer single stage path, to the calculation of the complete truncated and shifted Lennard-Jones (Rcutoff=2.5σ) and aluminum glue potential melting lines, and the zero pressure melting point for a commonly used gold glue potential. The results showed accurate agreement with presently available literature. We found the single stage constrained fluid λ-integration methodology to be robust in terms of reversibility over this extended range of temperatures, pressures, and intermolecular potentials.

Bibliography

Grochola, G. (2005). Further application of the constrained fluid Î»-integration method. The Journal of Chemical Physics, 122(4).

Authors 1

Gregory Grochola (first)

References 9 Referenced 17

10.1063/1.1637575 / J. Chem. Phys. (2004)
{'key': '2023070823575252900_r2'}
10.1209/0295-5075/26/8/005 / Europhys. Lett. (1994)
10.1080/01418618808205184 / Philos. Mag. A (1988)
10.1103/PhysRevB.65.214105 / Phys. Rev. B (2002)
10.1080/00268979500100921 / Mol. Phys. (1995)
{'key': '2023070823575252900_r7'}
{'key': '2023070823575252900_r8', 'first-page': '9352', 'volume': '116', 'year': '2001', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (2001)
{'key': '2023070823575252900_r9'}

Dates

Type	When
Created	20 years, 7 months ago (Jan. 15, 2005, 11 a.m.)
Deposited	2 years, 1 month ago (July 8, 2023, 7:58 p.m.)
Indexed	1 month ago (July 30, 2025, 6:43 a.m.)
Issued	20 years, 7 months ago (Jan. 6, 2005)
Published	20 years, 7 months ago (Jan. 6, 2005)
Published Online	20 years, 7 months ago (Jan. 6, 2005)
Published Print	20 years, 7 months ago (Jan. 22, 2005)

Funders 0

None

BibTeX

@article{Grochola_2005, title={Further application of the constrained fluid λ-integration method}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1842068}, DOI={10.1063/1.1842068}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Grochola, Gregory}, year={2005}, month=jan }

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