Weeks−Chandler−Andersen Model for Solid−Liquid Equilibria in Lennard-Jones Systems

2002 ◽  
Vol 106 (32) ◽  
pp. 7878-7881 ◽  
Author(s):  
Sugata Pikatan Tan ◽  
Hertanto Adidharma ◽  
Maciej Radosz
Keyword(s):  
Lennard Jones ◽  
Andersen Model ◽  
Solid Liquid

scholarly journals Representation of Solid, Liquid, and Vapor phases of Binary Lennard Jones Mixtures using the SLV-EoS

2013 ◽  
Vol 3 ◽  
pp. 01082
Author(s):  
P. Stringari ◽  
M. Campestrini ◽  
C. Coquelet ◽  
P. Arpentinier
Keyword(s):  
Lennard Jones ◽  
Solid Liquid ◽  
Liquid And Vapor Phases

Density-Functional Thermodynamic Perturbation Theory of Lennard-Jones Solids

1992 ◽  
Vol 278 ◽  
Author(s):  
Agathagelos Kyrlidis ◽  
Robert A. Brown
Keyword(s):  
Density Functional ◽  
Interatomic Potential ◽  
Structural Information ◽  
Hard Spheres ◽  
Energy Functional ◽  
Thermodynamic Perturbation Theory ◽  
Lennard Jones ◽  
Dependent Potential ◽  
Solid Liquid ◽  
Thermodynamic Perturbation

AbstractThe thermodynamics of a fcc hard spheres solid is accurately described by recent density-functional approximations. This state is used as a reference in a thermodynamic perturbation analysis for a density-functional theory of Lennard-Jones solids. The free energy functional incorporates liquid state structural information and a density dependent potential decomposition for the Lennard-Jones interatomic potential. The computed free energies of the solids compare very well with the predictions of atonlistic simulations. Solid-liquid coexistence is predicted consistently to within 15% of results of Monte Carlo simulations, over the temperature range 0.75 ≤ kT/c ε ≤ 10.

COMPARISON BETWEEN MOLECULAR DYNAMICS AND MONTE CARLO DESCRIPTIONS OF SOLID–LIQUID PHASE-TRANSITION OF LENNARD–JONES FLUIDS

2010 ◽  
Vol 21 (03) ◽  
pp. 349-363 ◽  
Author(s):  
A. S. MARTINS ◽  
C. X. S. SEIXAS ◽  
L. B. dos SANTOS ◽  
P. R. RIOS
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Evolution ◽  
Liquid Phase Transition ◽  
Monte Carlo Techniques ◽  
Lennard Jones ◽  
Liquid Transition ◽  
Solid Liquid

Molecular dynamics and Monte Carlo techniques are employed for the study of Lennard–Jones fluids near the solid–liquid transition region. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the structural evolution and location of the transition (melting) temperature Tm.

Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid

2013 ◽  
Vol 139 (17) ◽  
pp. 174706 ◽  
Author(s):  
Chandan K. Das ◽  
Jayant K. Singh
Keyword(s):  
Lennard Jones ◽  
Solid Liquid
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