Phase equilibria and surface tension of pure fluids using a molecular layer structure theory (MLST) model |
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| Affiliation: | 1. Department of Chemistry, Keio University, Hiyoshi, Yokohama 223-8522, Japan;2. Department of Molecular Physiology, School of Medicine, Niigata University, Niigata 951-8510, Japan;3. ACCEL, Japan Science and Technology Agency (JST), 5-3 Yonbancho, Chiyoda 102-8666, Japan;1. Center for Computational and Data-Intensive Science and Engineering, Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, bld. 1, Moscow 121205, Russia;2. Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, 98 Brett Rd, Piscataway, NJ 08854, USA;1. State Key Laboratory of Applied Organic Chemistry and Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, China;2. Joint Research Center of Urban Resource Recycling Technology of Graduate School at Shenzhen, Tsinghua University and Shenzhen Green Eco-Manufacturer High-Tech, Shenzhen, 518055, China;1. College of Science, Health, Engineering and Education, Murdoch University, WA, 6150, Australia;2. Research Initiative for Supra-Materials, Shinshu University, Nagano, 380-8553, Japan;3. Deptartment of Food Science, University of Copenhagen, 1958, Frederiksberg, Denmark;4. Physicochemistry of Carbon Materials Research Group, Faculty of Chemistry, N. Copernicus University in Toruń, 7 Gagarin St., 87-100, Toruń, Poland;5. Department of Materials Chemistry, Faculty of Engineering, Shinshu University, Nagano, 380-8553, Japan;6. Department of Electrical Engineering, Shinshu University, Nagano, 380-8553, Japan;7. Nano-Carbon Research Institute, Ltd., Ueda, Nagano, 386-8567, Japan;8. Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224, Warszawa, Poland;1. School of Engineering and Information Technology, Murdoch University, Murdoch, 6150 Western Australia, Australia;2. Faculty of Chemistry, Physicochemistry of Carbon Materials Research Group, Nicolaus Copernicus University in Toruń, Gagarin Street 7, 87-100 Toruń, Poland;3. Faculty of Chemistry, Synthesis and Modification of Carbon Materials Research Group, Nicolaus Copernicus University in Toruń, Gagarin Street 7, 87-100 Toruń, Poland;4. A. Chelkowski Institute of Physics, University of Silesia, Uniwersytecka Street 4, 40-007 Katowice, Poland;5. Silesian Center for Education and Interdisciplinary Research, 75 Pułku Piechoty Street, 41-500 Chorzów, Poland;6. Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, 98 Brett Road, Piscataway, NJ 08854-8058, United States |
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| Abstract: | ![]()
This paper presents a new model based on thermodynamic and molecular interaction between molecules to describe the vapour–liquid phase equilibria and surface tension of pure component. The model assumes that the bulk fluid can be characterised as set of parallel layers. Because of this molecular structure, we coin the model as the molecular layer structure theory (MLST). Each layer has two energetic components. One is the interaction energy of one molecule of that layer with all surrounding layers. The other component is the intra-layer Helmholtz free energy, which accounts for the internal energy and the entropy of that layer. The equilibrium between two separating phases is derived from the minimum of the grand potential, and the surface tension is calculated as the excess of the Helmholtz energy of the system. We test this model with a number of components, argon, krypton, ethane, n-butane, iso-butane, ethylene and sulphur hexafluoride, and the results are very satisfactory. |
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