Exploring the Role of Hydroxy- and Phosphate-Terminated cis-1,4-Polyisoprene Chains in the Formation of Physical Junction Points in Natural Rubber: Insights from Molecular Dynamics Simulations.

ABSTRACT: This study elucidates the pivotal role of terminal structures in cis-1,4-polyisoprene (PI) chains, contributing to the exceptional mechanical properties of Hevea natural rubber (NR). NR's unique networking structure, crucial for crack resistance, elasticity, and strain-induced crystallization, involves two terminal groups, ω and α. The proposed ω terminal structure is dimethyl allyl-(trans-1,4-isoprene)2, and α terminals exist in various forms, including hydroxy, ester, and phosphate groups. Among others, we investigated three types of cis-1,4-PI with different terminal combinations: HPIH (pure PI with H terminal), ωPIα6 (PI with ω and α6 terminals), and ωPIPO4 (PI with ω and PO4 terminals) and revealed significant dynamics variations. Hydrogen bonds between α6 and α6 and PO4 and PO4 resid

SUBMITTER: Dixit M 

PROVIDER: S-EPMC11328332 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature