(687h) Pscf+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations of Block Copolymer Self-Assembly

We have extended the newly released C++/GPU version of PSCF¹, an open-source software package for real-space self-consistent field (SCF) calculations of the “standard” model (i.e., incompressible melts of continuous Gaussian chains with the Dirac δ-function potential) for block copolymer self-assembly, to include the dissipative particle dynamics (DPD) model (i.e., compressible melts of discrete Gaussian chains with the DPD potential), and used it to study the stability of various Frank-Kasper phases formed by neat diblock copolymer melts. SCF calculations of the DPD model typically having 10 segments on each diblock copolymer chain are at least one order of magnitude faster than, and give qualitatively different phase diagrams from, those of the “standard” model. We have also improved several aspects of PSCF¹, making it much more suitable for efficient construction of accurate phase diagrams for block copolymer self-assembly.

1. Cheong, G. K.; Chawla, A.; Morse, D. C.; Dorfman, K. D., Open-source code for self-consistent field theory calculations of block polymer phase behavior on graphics processing units. Eur. Phys. J. E 2020,43(2), 15.