Year: 2024
Type: article
Abstract: With the aim of producing realistic coarse-grained models of homopolymers, we introduce a tabulated backbone-oriented anisotropic potential. The parameters of the model are optimized using statistical trajectory matching. The impact of grain anisotropy is evaluated at different coarse-graining levels using cis-polybutadiene as a test case. We show that, at the same time, tuning the aspect ratio of the grains can lead to a better density and structure and may reduce the unphysical bond crossings by up to 90%, without increasing the computation time too much and thereby jeopardizing the main advantage of coarse-grained models.
Source: The Journal of Chemical Physics
DOI: 10.1063/5.0187040
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4391786512