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Surface free energy and stress of a Lennard-Jones crystal

✍ Scribed by J.Q. Broughton; G.H. Gilmer

Book ID
107709396
Publisher
Elsevier Science
Year
1983
Weight
721 KB
Volume
31
Category
Article
ISSN
0001-6160

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πŸ“œ SIMILAR VOLUMES

Free energy of solvation of a small Lenn
Free energy of solvation of a small Lennard–Jones particle
✍ Ching-Lung Lin; Robert H. Wood πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 454 KB

In molecular dynamics (MD) and Monte Carlo (MC) free energy calculations, the choices of the thermodynamic paths from state a to state b affect the accuracy of the result and the efficiency of the programs. Most of the problems occur at the initial stages of growing in a new particle into a solvent.

The classical and quantum-mechanical fre
The classical and quantum-mechanical free energy of solid (lennard-jones) argon
✍ K. Singer; W. Smith πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 371 KB

The classical and quantum-mechanical free energies of crystalline (fee) argon were determined at two state points by classical and path integral Monte Carlo methods. The quantum corrections to the free energy, energy and pressure so obtained are compared with corrections based on the harmonic approx