Generic polymer models capturing the chain connectivity and the non-bonded excluded-volume interactions between polymer segments can be classified into hard- and soft-core models depending on their non-bonded pair potential. Here we compared the correlation effects on the structural and thermodynamic properties of the hard- and soft-core models given by the polymer reference interaction site model (PRISM) theory. The behavior of soft-core models at large invariant degree of polymerization depends on how it is varied, i.e., whether by changing the chain length N at fixed segment number density ρ (thus the excluded-volume interaction parameter ε is fixed) or by changing ρ at fixed N (thus ε is also varied as being inversely proportional to ρ). We also proposed an efficient numerical approach, which enables us to accurately solve the PRISM theory for N as large as 106.

Correlations in hard- and soft-core generic polymer models

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.