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Evaluation of mixing and combining rules for asymmetric Lennard–Jones chain mixtures: Effect of segment diameter,energy interaction,and chain length |
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| Authors: | Rodrigo A Reis Márcio LL Paredes Marcelo Castier Frederico W Tavares |
| Institution: | 1. Instituto de Química, Universidade do Estado do Rio de Janeiro, Rua São Francisco Xavier, 524, PHLC, 411, CEP 20550-011, Rio de Janeiro, RJ, Brazil;2. Department of Chemical and Petroleum Engineering, United Arab Emirates University, P.O. Box 17555, Al Ain, United Arab Emirates;3. Escola de Química, Universidade Federal do Rio de Janeiro, Cidade Universitária, Centro de Tecnologia, Bloco E, 207, CEP 21949-900, Rio de Janeiro, RJ, Brazil |
| Abstract: | |
| Keywords: | 1FMR one-fluid mixing rule CR combining rule EOS equations of state LJ Lennard&ndash Jones LJC Lennard&ndash Jones chain M& CR mixing and combining rules MD molecular dynamics NVT canonical ensemble RDF radial distribution function at the contact point RDFD radial distribution function for dimmers SEXPS SEXP-SAFT model SS Soft-SAFT model SSD Soft-SAFT-dimer model TPT Thermodynamic Polymerization Theory TPTD Dimer Thermodynamic Polymerization Theory vdW1F van der Waals one-fluid approximation |
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