Molecular Dynamics Simulations of NXT-Modified Silica Dispersion Mechanism in Natural Rubber.

ABSTRACT: To tackle the critical challenges of silica dispersion and interfacial compatibility in natural rubber composites, this study investigated the dispersion behavior of 3-Octanoylthio-1-propyltriethoxysilane (NXT)-modified silica in natural rubber (NR) and the mechanism by which it affects mechanical properties. Three distinct models were constructed: an NR model, an NR composite model containing unmodified silica (SiO₂), and an NR composite model containing NXT-modified silica (NXT-SiO₂). The radial distribution function (RDF) was used to characterize the dispersion of fillers. The results of filler-filler interactions revealed a reduction in the number of hydrogen bonds between NXT-SiO₂ fillers, weakening the filler network strength and enabling NXT-SiO

SUBMITTER: Lv C 

PROVIDER: S-EPMC12736809 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature