The equation of state of hard-spherocylinder fluid mixtures
Literature Information
Luís E. S. de Souza, Sylvio Canuto
This work reports the density dependence of the compressibility factor of fifty binary mixtures of prolate spherocylinders, obtained by Monte Carlo simulation. The results are combined with other simulation results, including those for the pure fluid, to test existing equations of state (EOS) for the mixture. Best results are obtained with the EOS by Pavlíček and co-workers (T. Boublík and I. Nezbeda, Collect. Czech. Chem. Commun., 1986, 51, 2301, eqn. 5.79). We suggest a modification in this EOS, which improves its accuracy. At the same time, the new EOS still reduces to the Boublík-Mansoori-Carnahan-Starling equation of state for the particular case of hard-sphere mixtures. The proposed EOS is able to reproduce with good accuracy the compressibility factor of binary mixtures with 1 ≤ γ ≤ 4, where γ is the ratio of maximum length to breadth of each species, and with a ratio of the largest spherocylinder volume to the smallest one of up to 10.
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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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