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Solid–fluid coexistence of the Lennard-Jones system from absolute free energy calculations (2002)

Barroso, M. A. ; Ferreira, A. L.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 116 (2002), S. 7145-7150

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The thermodynamic properties of coexisting solid and fluid phases are computed for the Lennard-Jones system. We make absolute Helmholtz free energy calculations for fluid and solid reference thermodynamic states and we compute differences in free energy relatively to these states in order to obtain thermodynamic properties in a range of temperatures and densities. For the free energy difference calculations we use a previously developed method [A. L. Ferreira and M. A. Barroso, Phys. Rev. E 61, 1195 (2000)]. Our results are compared with others available in the literature. Furthermore, we present absolute values of the Helmholtz free energy along solid–fluid coexistence lines. © 2002 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1464828

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