Analytical soft-core potentials for macromolecular fluids and mixtures.
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.
Yatsenko
G
G
Institute of Theoretical Science, Department of Chemistry, University of Oregon, Eugene, Oregon 97403, USA.
Sambriski
E J
EJ
Nemirovskaya
M A
MA
Guenza
M
M
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*
D003102:Colloids; D045424:Complex Mixtures; D046911:Macromolecular Substances; D012996:Solutions