High-order virial coefficients and equation of state for hard sphere and hard disk systems

Literature Information

Publication Date 2009-08-19
DOI 10.1039/B911901A
Impact Factor 3.676
Authors

Yang-Xin Yu


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Abstract

A very simple and accurate approach is proposed to predict the high-order virial coefficients of hard spheres and hard disks. In the approach, the nth virial coefficient Bn is expressed as the sum of nD−1 and a remainder, where D is the spatial dimension of the system. When n≥ 3, the remainders of the virials can be accurately expressed with Padé-type functions of n. The maximum deviations of predicted B5–B10 for the two systems are only 0.0209%–0.0044% and 0.0390%–0.0525%, respectively, which are much better than the numerous existing approaches. The virial equation based on the predicted virials diverges when packing fraction η = 1. With the predicted virials, the compressibility factors of hard sphere system can be predicted very accurately in the whole stable fluid region, and those in the metastable fluid region can also be well predicted up to η = 0.545. The compressibility factors of hard disk fluid can be predicted very accurately up to η = 0.63. The simulated B7 and B10 for hard spheres are found to be inconsistent with the other known virials and therefore they are modified as 53.2467 and 105.042, respectively.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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