Free energy of the Lennard-Jones solid
| Autor: | Martin Anton van der Hoef |
|---|---|
| Přispěvatelé: | Multi-scale Modelling of Multi-phase Flows |
| Jazyk: | angličtina |
| Rok vydání: | 2000 |
| Předmět: |
Chemical potential
Range (particle radiation) Equation of state Chemistry General Physics and Astronomy Thermodynamics Free energy perturbation Molecular dynamics symbols.namesake Lennard-Jones potential Helmholtz free energy Thermodynamic free energy symbols METIS-106333 IR-69435 Physical and Theoretical Chemistry |
| Zdroj: | Journal of Chemical Physics, 113(18), 8142-8148. American Chemical Society The Journal of chemical physics, 113(18), 8142-8148. American Institute of Physics |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | We have determined a simple expression for the absolute Helmholtz free energy of the fcc Lennard-Jones solid from molecular dynamics simulations. The pressure and energy data from these simulations have been fitted to a simple functional form (18 parameters) for densities ranging from around 0.94–1.20, and temperatures ranging from 0.1 to 2.0 (values in reduced Lennard-Jones units). The absolute free energy at an arbitrary state point in this range is obtained by integrating over density and temperature from the triple-point. Our result for the free energy is in very good agreement with the values reported in literature previously. Also the melting line obtained from our free energy expression, in combination with an equation of state for the liquid phase, is in excellent agreement with results by Agrawal and Kofke [Mol. Phys. 85, 43 (1995)] obtained via the Gibbs–Duhem integration method. |
| Databáze: | OpenAIRE |
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