title: Analytical soft-core potentials for macromolecular fluids and mixtures.
abstract: An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters reproduce those computed from united atom molecular dynamics simulations. The coarse-grained description correctly bridges micro- and mesoscopic fluid properties. Molecular dynamics simulations of soft colloidal particles interacting through the calculated effective pair potentials are consistent with data from microscale simulations and analytical formulas.
authors.affiliation: Institute of Theoretical Science, Department of Chemistry, University of Oregon, Eugene, Oregon 97403, USA.
authors.forename: G
authors.initials: G
authors.lastname: Yatsenko
authors.forename: E J
authors.initials: EJ
authors.lastname: Sambriski
authors.forename: M A
authors.initials: MA
authors.lastname: Nemirovskaya
authors.forename: M
authors.initials: M
authors.lastname: Guenza
mesh_terms: D003102:Colloids / Q000032:analysis / Q000737:chemistry*; D045424:Complex Mixtures / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D046911:Macromolecular Substances / Q000032:analysis / Q000737:chemistry*; D044085:Microfluidics / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D010316:Particle Size; D012996:Solutions / Q000032:analysis / Q000737:chemistry*
chemical_list: D003102:Colloids; D045424:Complex Mixtures; D046911:Macromolecular Substances; D012996:Solutions