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Thermodynamic pressures for hard spheres and closed-virial equation-of-state

Banneman, Marcus N. and Lue, Leo and Woodcock, Leslie V. (2010) Thermodynamic pressures for hard spheres and closed-virial equation-of-state. Journal of Chemical Physics, 132 (8). 084507. ISSN 0021-9606

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Hard-sphere molecular dynamics (MD) simulation results, with six-figure accuracy in the thermodynamic equilibrium pressure, are reported and used to test a closed-virial equation-of-state. This latest equation, with no adjustable parameters except known virial coefficients, is comparable in accuracy both to Pade approximants, and to numerical parameterizations of MD data. There is no evidence of nonconvergence at stable fluid densities. The virial pressure begins to deviate significantly from the thermodynamic fluid pressure at or near the freezing density, suggesting that the passage from stable fluid to metastable fluid is associated with a higher-order phase transition; an observation consistent with some previous experimental results. Revised parameters for the crystal equation-of-state [R. J. Speedy, J. Phys.: Condens. Matter 10, 4387 (1998)] are also reported.

Item type: Article
ID code: 27996
Keywords: equations of state, freezing, molecular dynamics method, phase transformations, Physical and theoretical chemistry, Physics, Physics and Astronomy(all), Physical and Theoretical Chemistry
Subjects: Science > Chemistry > Physical and theoretical chemistry
Science > Physics
Department: Faculty of Engineering > Chemical and Process Engineering
Depositing user: Dr Leo Lue
Date Deposited: 27 Oct 2010 17:23
Last modified: 21 May 2015 12:47

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