# Free-energy landscape of polymer-crystal polymorphism

Source: [Free-energy landscape of polymer-crystal polymorphism](<https://www.sota2.com/research/paper/68fa3c7b1e209131ce8daf8d>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-25T01:09:54.477Z

Authors: Chan Liu, Jan Gerit Brandenburg, Omar Valsson, Kurt Kremer, Tristan Bereau

Published: 2020-07-23T09:07:55.000Z

## Abstract

Polymorphism rationalizes how processing can control the final structure of a material. The rugged free-energy landscape and exceedingly slow kinetics in the solid state have so far hampered computational investigations. We report for the first time the free-energy landscape of a polymorphic crystalline polymer, syndiotactic polystyrene. Coarse-grained metadynamics simulations allow us to efficiently sample the landscape at large. The free-energy difference between the two main polymorphs, $\\alpha$ and $\\beta$, is further investigated by quantum-chemical calculations. The two methods are in line with experimental observations: they predict $\\beta$ as the more stable polymorph at standard conditions. Critically, the free-energy landscape suggests how the $\\alpha$ polymorph may lead to experimentally observed kinetic traps. The combination of multiscale modeling, enhanced sampling, and quantum-chemical calculations offers an appealing strategy to uncover complex free-energy landscapes with polymorphic behavior.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/2007.11867>)

[PDF](<https://arxiv.org/pdf/2007.11867.pdf>)