Systematic and simulation-free coarse graining of homopolymer melts: a relative-entropy-based study

摘要: We applied the systematic and simulation-free strategy proposed in our previous work (D. Yang Q. Wang, J. Chem. Phys., 2015, 142, 054905) to relative-entropy-based (RE-based) coarse graining of homopolymer melts. RE-based provides a quantitative measure coarse-graining performance can be used select appropriate analytic functional forms pair potentials between coarse-grained (CG) segments, which are more convenient use than tabulated (numerical) CG obtained from structure-based graining. In general for melts using RE framework here, bonding non-bonded coupled need solved simultaneously. Taking hard-core Gaussian thread model (K. S. Schweizer G. Curro, 1990, 149, 105) as original system, we performed polymer reference interaction site theory under assumption that intrachain segment correlation functions systems same those de-couples simplifies calculations (that is, only calculated latter). compared various potential closures graining, well structural thermodynamic properties at levels. Our results also with