Statistical associating fluid theory for chains of attractive hard-spheres: Optimized equations of state
文献情報
New equations of state for chain molecules are proposed. The equations of state are physically sound and have a simple mathematical structure. The equations combine the recently developed simplified hard-sphere equations with the first order thermodynamic perturbation theory for chain molecules. The resulting equations of state show almost identical thermodynamic properties compared to the original equation of state for chains of attractive hard spheres. The advantage of the equations proposed here is the simple mathematical structure. They can be written as fourth order or cubic polynomial in the molar volume for which the molar volume can be calculated analytically for given temperature and pressure. This work shows that physically based model equations of state and simple equation structures can be incorporated. Furthermore the equations presented here enlarge the applicability of the statistical associating fluid theory for chain molecules.
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掲載誌
Physical Chemistry Chemical Physics

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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