PolySMart

PolySMart generates fully equilibrated coarse-grained polymer melts and solutions and models polymerization kinetics to construct initial structures for homo-polymers, co-polymers, long and hyperbranched polymers, and crosslinked networks.

Key Features:

• Topology and Size Flexibility: Handles complex polymer structures of any topology and size, including long polymers, hyperbranched polymers, and crosslinked networks.
• Coarse-grained Bottom-up Modeling: Employs a coarse-grained resolution combined with a bottom-up approach for macroscopic-scale polymer simulation.
• Equilibration Efficiency: Produces fully equilibrated polymer melts and solutions without limitations on topology or size, avoiding packing and equilibration of far-from-equilibrium initial structures.
• Reactive Polymerization Scheme: Incorporates a reactive scheme that models multiple co-occurring polymerization reactions with varying reaction rates and simulates consecutive polymerizations under stoichiometric and non-stoichiometric conditions.
• Initial Structure Construction: Constructs initial structures for homo- and co-polymers, including cases that are unfeasible for other methods.
• Verification and Benchmarking: Performance has been benchmarked and verified across homo-polymers, co-polymers, and crosslinked networks.
• Implementation: Implemented as an open-source Python package.

Scientific Applications:

• Structure–Property Relationship Analysis: Enables simulation-based studies of dynamics and structural characteristics to elucidate structure–property relationships in macroscopic polymer materials.
• Polymer Material Design and Discovery: Supports exploration and design of new polymer materials by providing equilibrated models of complex polymer systems.
• Polymerization Kinetics Investigation: Allows investigation of polymerization kinetics under realistic conditions, including multiple co-occurring and consecutive reactions with varying rates and stoichiometries.

Methodology:

Uses a coarse-grained, bottom-up modeling approach with a reactive scheme that models multiple co-occurring polymerization reactions with varying reaction rates and consecutive polymerizations under stoichiometric and non-stoichiometric conditions; generates equilibrated polymer melts and solutions and has been benchmarked on homo-polymers, co-polymers, and crosslinked networks.