How Rigid Are Anthranilamide Molecular Electrets?

ABSTRACT: As important as molecular electrets are for electronic materials and devices, conformational fluctuations strongly impact their macrodipoles and intrinsic properties. Herein, we employ molecular dynamics (MD) simulations with the polarizable charge equilibrium (PQEq) method to investigate the persistence length (L_P) of molecular electrets composed of anthranilamide (Aa) residues. The PQEq-MD dissipates the accepted static notions about Aa macromolecules, and L_P represents the shortest Aa rigid segments. The classical model with a single L_P value does not describe these oligomers. Introducing multiple L_P values for the same macromolecule follows the observed trends and discerns the enhanced r

SUBMITTER: O'Mari O 

PROVIDER: S-EPMC11831674 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature