Structure-based coarse graining of diblock copolymer melts using PRISM theory

摘要: Abstract We applied our recently proposed systematic and simulation-free strategy for the structure-based coarse graining of multicomponent polymeric systems (Wang, Q., Polymer 2017, 117, 315) to diblock copolymer melts, where we use well-developed polymer reference interaction site model (PRISM) theory, instead commonly used many-chain molecular simulations, obtain structural thermodynamic properties both original coarse-grained (CG) systems, quantitatively examine how effective non-bonded pair potentials between CG segments vary with coarse-graining level. proved that does not change spinodal curve, regardless system, closures, levels two blocks. Using a simple system symmetric each block as N/2 examined N ranging from 2 100. found (i.e., decreasing N) increases peak value location partial structure factor characterizing composition fluctuations in system. Contrary common practice literature, obtained short-chain cannot be directly long-chain systems; this is fact transferability problem (Louis, A. A., J. Phys.: Condens. Matter 2002, 14, 9187). also give consistency at any level, consistent previous work on homopolymer melts (Yang, D. L.; Wang, Chem. Phys. 2015, 142, 054905; Q.; Yang, L., 111, 103) binary blends 315).