Journal ArticleDOI
Soft‐Sphere Equation of State
William G. Hoover,Marvin Ross,Keith W. Johnson,Douglas Henderson,John Adair Barker,Bryan C. Brown +5 more
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In this paper, the pressure and entropy for soft-sphere particles interacting with an inverse twelfth-power potential were determined using the Monte Carlo method, and the results were compared with the predictions of the virial series, lattice dynamics, perturbation theories, and cell models.Abstract:
The pressure and entropy for soft‐sphere particles interacting with an inverse twelfth‐power potential are determined using the Monte Carlo method. The solid‐phase entropy is calculated in two ways: by integrating the single‐occupancy equation of state from the low density limit to solid densities, and by using solid‐phase Monte Carlo pressures to evaluate the anharmonic corrections to the lattice‐dynamics high‐density limit. The two methods agree, and the entropy is used to locate the melting transition. The computed results are compared with the predictions of the virial series, lattice dynamics, perturbation theories, and cell models. For the fluid phase, perturbation theory is very accurate up to two‐thirds of the freezing density. For the solid phase, a correlated cell model predicts pressures very close to the Monte Carlo results.read more
Citations
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Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
G.M. Torrie,John P. Valleau +1 more
TL;DR: In this paper, the authors describe the use of arbitrary sampling distributions chosen to facilitate the estimate of the free energy difference between a model system and some reference system, but the conventional Monte Carlo methods of obtaining such averages are inadequate for the free-energy case.
Journal ArticleDOI
Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
Glenn Torrie,John P. Valleau +1 more
TL;DR: In this paper, the free energy of a Lennard-Jones fluid in the liquid-vapour coexistence region was estimated by relating it to that of the inverse-twelve (soft sphere) fluid, which itself shows no condensation.
Journal ArticleDOI
Molecular dynamics simulations.
TL;DR: Simulations aid the understanding of biochemical processes and give a dynamic dimension to structural data; for example, the transformation of harmless prion protein into the disease-causing agent has been modeled.
Journal ArticleDOI
Computer-simulation study of free-energy barriers in crystal nucleation
TL;DR: In this article, the free energy barrier for the formation of body-centered-cubic (bcc) crystallites from the melt was shown to be a surprisingly low free-energy barrier.
Journal ArticleDOI
Thermodynamic Properties of the Fluid and Solid Phases for Inverse Power Potentials
TL;DR: In this paper, Monte Carlo and lattice dynamics were used to determine fluid and face centered cubic solid thermodynamic properties for classical particles interacting with pairwise-additive inverse 4th, 6th, and 9th power potentials.
References
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Book
Molecular theory of gases and liquids
TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز
Book
Dynamical Theory of Crystal Lattices
Max Born,Kʿun Huang +1 more
TL;DR: Born and Huang's classic work on the dynamics of crystal lattices was published over thirty years ago, and it remains the definitive treatment of the subject as mentioned in this paper. But it is not the most complete work on crystal lattice dynamics.
Journal ArticleDOI
High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
TL;DR: In this article, a perturbation theory is developed, by which the thermodynamic properties of one system may be related to those of a slightly different system and to the difference in the intermolecular potentials of the two systems.
Journal ArticleDOI
Melting Transition and Communal Entropy for Hard Spheres
William G. Hoover,Francis H. Ree +1 more
TL;DR: In this article, the authors made a Monte Carlo determination of the pressure and absolute entropy of the hard-sphere solid, and used these solid-phase thermodynamic properties, coupled with known fluid-phase data, to confirm the existence of a first-order melting transition for a classical many-body system of hard spheres and to discover the densities of the coexisting phases.