Abstract
An empirical formula for the Helmholtz free energy of a system of particles interacting through the Lennard-Jones 12-6 potential is derived on the basis of Monte Carlo computations of the internal energy and pressure. The calculations cover the reduced temperature range from [Ttilde] = 0·551 to [Ttilde] = 1·237 and reduced pressures up to [ptilde] = 1·6. The results are used to assess the adequacy of the 12-6 potential model for a number of simple liquids (Ar, Kr, Xe, CH4, N2, O2, CO) and values of the effective 12-6 potential parameters are proposed for each.
Keywords
Helmholtz free energyMonte Carlo methodSimple (philosophy)Statistical physicsEquation of stateComputationRange (aeronautics)ThermodynamicsCover (algebra)Lennard-Jones potentialInternal energyEnergy (signal processing)Basis (linear algebra)PhysicsMolecular dynamicsChemistryComputational chemistryMaterials scienceMathematicsQuantum mechanicsStatisticsAlgorithm
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Publication Info
- Year
- 1972
- Type
- article
- Volume
- 23
- Issue
- 1
- Pages
- 29-40
- Citations
- 141
- Access
- Closed
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Cite This
Ian R. McDonald,
K. Singer
(1972).
An equation of state for simple liquids.
Molecular Physics
, 23
(1)
, 29-40.
https://doi.org/10.1080/00268977200100021
Identifiers
- DOI
- 10.1080/00268977200100021