(597h) Correlations in Hard- and Soft-Core Generic Polymer Models
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Materials Engineering and Sciences Division
Polymer Simulations 2
Wednesday, November 8, 2023 - 5:30pm to 5:45pm
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 Ï (thus the excluded-volume interaction parameter ε is fixed) or by changing Ï at fixed N (thus ε is also varied as being inversely proportional to Ï). We also proposed an efficient numerical approach, which enables us to accurately solve the PRISM theory for N as large as 106.