An object-oriented framework that simulates phase morphologies of dense block copolymers melt systems.
PSim quickly solves the numerical self-consistent field theory (SCFT) equations for modeling copolymers.
The SCFT algorithm is rigorous method for coarse-graining models of complex block copolymer mixtures such that sufficient detail is retained to describe the novel morphologies these materials form when they undergo phase segregation. This coarse-graining procedure allows researchers to study block copolymer structure in simulations that can run much faster than more explicit methods such as classical all-atom molecular dynamics.
PSim's built-in three-dimensional visualization capability, multi-platform availability (Linux, Mac OS X, and Windows), and examples will get you up and running quickly.
- Fully flexible chain model
- Neutral, dense polymer melts
- Flory-type interactions
- Pseudo-spectral solution methods
- Arbitrary confinement
- Multi-block Copolymer mixtures
- Confined Copolymers
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Left: A large team, including PSim users at ORNL, published a paper in Journal of Polymer Physics Part B that is featured on the cover of the 15 November 2018 issue. Simulation results produced in PSim, which uses Tech-X's PolySwift++ computational engine, are displayed on the cover in the background and the figure at the lower right.
Chernyy, Sergey, Jyoti P. Mahalik, Rajeev Kumar, Jacob Judas Kain Kirkensgaard, Matthias ML Arras, Hyeyoung Kim, Lars Schulte et al. "On the morphological behavior of ABC miktoarm stars containing poly (cis 1, 4‐isoprene), poly (styrene), and poly (2‐vinylpyridine)." Journal of Polymer Science Part B: Polymer Physics 56, no. 22 (2018): 1491-1504. https://doi.org/10.1002/polb.24733
PSim allows us to spend more time thinking about physics and less time thinking about coding, and it's efficient and easy to use."
—Professor Lisa M. Hall, Ohio State University
Projected monomer density values for phase-segregated linear ABA triblock.
Intermediate morphology for a linear AB diblock. A slab "zone" is moving through the simulation grid that simulates local heating.
2D block copolymer and nanoparticle mixture. The nanocomposite mixture is confined between parallel, flat surfaces.
Monomer density values for an ABC star-copolymer.
3D monomer density isosurfaces for linear diblock chains with cylindrical confinement.
Monomer density isosurfaces for a system of phase-segregating 3D linear diblock chains. This image is produced by PSim using embedded VisIt.
Copolymers in a Cylindrical Pore
Simulation from the self-consistent field theory (SCFT) code PSim. This simulation shows the effects of confinement on the phase-segregated morphologies for diblock copolymers.
PSim packages provide you with a diverse range of relevant examples, macros and the powerful graphical user interface to the simulation engine, together with embedded analysis tools. Functionality is collected in common packages to provide the pricing flexibility and convenience you want.