The legacy Fortran version of PSCF is an open-source program for using SCFT to describe spatially periodic structures formed by liquids containing block polymers. It was designed to treat incompressible liquids that may contain any mixture of linear block copolymers, homopolymers, and small molecule solvents. It can describe 1, 2, and 3 dimensionally periodic ordered phases with any type of unit cell (e.g., cubic, orthorhombic, triclinic, etc.) with any specified space group symmetry. The underlying modified diffusion equation is solved with an efficient pseudo-spectral method. The code was designed for calculating phase diagrams by comparing free energies of competing ordered phases of known space group symmetry, and is particularly rich in features that facilitate such calculations. This version of the program is deprecated and no longer under development.
Relationship to current version:
The pscf_pc CPU-based programs for periodic microstructures in the current version of PSCF provide very similar capabilities to the older Fortran program. The most important differences are:
- The current version of PSCF can treat branched block polymers of arbitrary acyclic topology (e.g., multi-arm stars), whereas the Fortran version was designed specifically for linear block polymers.
- The current pscf_pc programs include features that allow simulation of polymers in thin films or other confined geometry, which did not exist in the Fortran version.
- The current version of PSCF can treat mixed statistical ensembles in which a chemical potential is specified for some species and a volume fraction for other, whereas the Fortran version only allowed canonical (volume fractions specified for all species) or grand-canonical (chemical potentials for all species) ensembles.
- The Fortran version of PSCF include algorithms to perform linear response (RPA) calculations for periodic structures, which can be used to characterize local stability and thermal fluctuations of these structures. This is the only important capability of the Fortran version that has not been ported to the new version.
Links:
Below, we provide links to a user manual for PSCF, the source code repository, a repository of examples, a binary installer, and a developers guide to the source code. Instructions for several ways of installing PSCF are given in the user manual.
- User manual (online)
- Developer API manual (online)
- Source code (github repository)
- Binary installer for Apple Mac OS X
- Examples from Macromolecules publication (link to journal for publication)
- Legacy version of polymer visual from 2018
- Example input files (github repository)
The user manual is available via the above link either as an online web manual or in several downloadable formats, including pdf. To obtain a view that provides access to downloadable formats, click the small arrow next to the word "latest" in the lower left hand corner of the main user manual web page.
Citation:
If you use the Fortran version of PSCF for published work, please cite the following paper:
Akash Arora, Jian Qin, David C. Morse, Kris T. Delaney, Glenn H. Fredrickson, Frank S. Bates and Kevin D. Dorfman, "Broadly accessible self consistent field theory for block polymer materials discovery," Macromolecules 49, 4675-4690 (2016). pdf
Contributors:
- David Morse
- Chris Tyler
- Jian Qin
- Amit Ranjan
- Raghuram Thiagarajan
- Akash Arora
Support:
The Fortran version of PSCF was developed starting in 2002 in the research group of David Morse at the University of Minnesota, with support from National Science Foundation grants DMR-097338, DMR-1310436 and DMR-1333669.