Coarse Graining of Short Polythylene Chains for Studying Polymer Crystallization

Area of Science:

• Polymer Science
• Computational Chemistry
• Materials Science

Background:

• Studying polymer crystallization requires accurate molecular models.
• Coarse-grained models offer computational efficiency but must retain essential physics.

Purpose of the Study:

• To derive and validate low-level coarse-grained models of polyethylene in the melt state.
• To assess the models' capability in describing polymer crystallization and phase transitions.

Main Methods:

• Mapping two CH2 groups to a single bead for coarse-graining.
• Utilizing harmonic springs, optimized angular, and torsional potentials.
• Deriving coarse-grained potentials from all-atom simulations and optimizing force fields.

Main Results:

• The optimized force field accurately reproduces the static properties of polyethylene chains.
• The models qualitatively describe the behavior of short polyethylene chains.
• The most accurate model approaches the experimental melting temperature of C44H90.

Conclusions:

• Low-level coarse-grained models are suitable for studying polyethylene crystallization.
• The developed models show good accuracy in predicting static properties and phase transitions.