Dynamic Correlation Analysis between Stress-Strain Curve and Polymer Film Structure Using Persistent Homology.

ABSTRACT: Coarse-grained molecular dynamics (CG-MD) simulations and subsequent persistent homology (PH) analysis were performed to correlate the structure and stress-strain behavior of polymer films. During uniaxial tensile MD simulations, the first principal component of the persistence diagram obtained by principal component analysis (PCA) was in good agreement with the stress-strain curve. This indicates that PH + PCA can identify critical ring structures relevant to the dynamic changes in MD simulations without requiring any prior knowledge. Inverse analysis of the persistence diagram revealed that smaller rings with ten or fewer CG beads mainly contribute to changes in the first principal component of the persistence diagram. This is due to the properties of the poly(ethylene oxide) chain, whic

SUBMITTER: Sato R 

PROVIDER: S-EPMC11673093 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature