# Absolute entropy and free energy of fluids using the hypothetical scanning method. II. Transition probabilities from canonical Monte Carlo simulations of partial systems

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- Absolute entropy and free energy of fluids using the hypothetical scanning method. I. Calculation of transition probabilities from local grand canonical partition functions. Szarecka, Agnieszka; White, Ronald P.; Meirovitch, Hagai // Journal of Chemical Physics;12/15/2003, Vol. 119 Issue 23, p12084
The hypothetical scanning (HS) method provides the absolute entropy and free energy from a Boltzmann sample generated by Monte Carlo, molecular dynamics or any other exact simulation procedure. Thus far HS has been applied successfully to magnetic and polymer chain models; in this paper and the...

- A computational study of 13-atom Ne-Ar cluster heat capacities. Frantz, D. D. // Journal of Chemical Physics;8/8/1997, Vol. 107 Issue 6, p1992
Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ne13-nArn clusters (0â‰¤nâ‰¤13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. The J-walking (or jump-walking) method was used to...

- Modeling of ionization of argon in an analytical capacitively coupled radio-frequency glow discharge. Bogaerts, Annemie; Yan, Min // Journal of Applied Physics;9/15/1999, Vol. 86 Issue 6, p2990
Presents information on a study which described the use of a hybrid Monte Carlo-fluid model in modeling of electrons, argon ions and fast argon atoms in a capacitively coupled radio frequency glow discharge. Description of the model; Calculation results; Conclusions.

- Characterization of Ar[sub n]O[sup -] clusters from ab initio and diffusion Monte Carlo calculations. Jakowski, Jacek; Chałasinski, Grzegorz; Gallegos, Joseph; Severson, Mark W.; Szczesniak, M. M. // Journal of Chemical Physics;2/8/2003, Vol. 118 Issue 6, p2748
The structure and energetics of the Ar[sub n]O[sup -] clusters for n=1, â€¦,13 have been modeled in the framework of Diffusion Monte Carlo (DMC), using two- and three-body ab initio determined potentials derived previously by Buchachenko et al. [J. Chem. Phys. 112, 5852 (2000)], and Jakowski...

- The melting of Ar[sub 54]-HF: A canonical parallel tempering simulation. Ghayal, Madhavi Rajan; Curotto, E. // Journal of Chemical Physics;9/8/2000, Vol. 113 Issue 10
A classical canonical Monte Carlo computation for Ar[sub 54]-HF between 1 and 50 K is performed. The results demonstrate that the Ar-HF exchange is significantly different in Ar[sub 54]-HF compared to what has been found for Ar[sub 12]-HF. The HF molecule in Ar[sub 54]-HF does not leave the...

- Grand canonical Monte Carlo simulation of liquid argon. Ruff, Imre; Baranyai, András; Pálinkás, Gábor; Heinzinger, Karl // Journal of Chemical Physics;8/15/1986, Vol. 85 Issue 4, p2169
A grand canonical Monte Carlo procedure with fixed values of the chemical potential Î¼, volume V, and temperature T, is described which is suitable to simulate simple fluids with only a minor increase in computer time in comparison with canonical (N,V,T) simulations and considerably faster...

- Cavities in the hard-disk crystal: A Monte Carlo simulation study. Sturgeon, Kathy S.; Stillinger, Frank H. // Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4651
The equilibrium pressure in a crystal composed of hard spheres or disks may be determined from the statistical geometry of a single isolated monocavity (one large enough for addition of only one particle). Additional knowledge of the equilibrium concentration of monocavities permits evaluation...

- On the acceptance probability of replica-exchange Monte Carlo trials. Kofke, David A. // Journal of Chemical Physics;10/15/2002, Vol. 117 Issue 15, p6911
An analysis is presented of the average probability of accepting an exchange trial in the parallel-tempering Monte Carlo molecular simulation method. Arguments are given that this quantity should be related to the entropy difference between the phases, and results from simulations of a simple...

- DSMC calculation of supersonic expansion at a very large pressure ratio. Teshima, Koji; Usami, Masaru // AIP Conference Proceedings;2001, Vol. 585 Issue 1, p737
Supersonic expansion of room temperature argon from a sonic orifice at a very large pressure ratio up to 16000 for different stagnation Knudsen numbers, 2Ã—10[SUP-3] and 4Ã—10[SUP-4] is simulated by the DSMC method. In order to calculate a large flowfield different sized cells and a...