A modified cell model is used for the solid-liquid phase transition in the low-pressure region for Lennard-Jones systems. Effects due to randomness of neighboring atomic positions are included in the cell potential. The free energy is then calculated after imposing self-consistent conditions on cell
Freezing of the Lennard-Jones liquid
β Scribed by C. Marshall; B.B. Laird; A.D.J. Haymet
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 286 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Solid-liquid
coexistence in the Lennard-Jones syswm is examined using the densily runclional theory of freezing. Gd agreement is round with the results of cornpurer simulations and real experiments on argon.
π SIMILAR VOLUMES
A method for the cticulation of thermcdynamic functions of binary mixtures from Monte Carlo data is outlined. Values obtained for the excess free energy, volume and enthalpy for a range of binary Lennard-Jones (12-6) Iiquids are compared with the predictions of three versions of the APM-theory.
A molecular dynamics simulation of the three phases of the Lennard-Jones (12-6) system in coexistence is reported. The triple-point properties of a 1500-atom model are obtained and found to compare moderately well with the values obtained from bulk-phase Monte Carlo data by Hansen and Verlet. The de
## Abstract A oneβparameter model constitutive transport equation for the viscosity of the LennardβJones (LβJ) fluid that is accurate for all equilibrium states of liquid and gas is proposed: equation image The form of this equation is based upon the softβsphere scaling laws for the residual dens