Molecular Dynamics Simulation Of The Mechanical And Thermal Properties Of Nano-Zinc Oxide Modified Cellulose Insulating Paper

Abstract

With the surge in electrical loads and increasing voltage levels, insulating paper's mechanical performance and thermal stability face severe challenges. However, due to the lack of direct scientific theories or simulation guidance, traditional inefficient "trial-and-error" experiments struggle to develop new cellulose composite insulating papers efficiently. Addressing this issue, this paper proposes studying the enhancement effects of nanoscale zinc oxide (nano-ZnO) on the mechanical and thermal properties of cellulose through molecular dynamics simulations. Initially, a model of nano-ZnO/cellulose composite material is designed, followed by a microscopic analysis of the mechanical performance and thermal stability of modified cellulose with varying nano-ZnO content, thus determining the optimal ratio of nano-ZnO to cellulose. The results indicate that compared to the unmodified model, the mechanical performance, cohesive energy density, glass transition temperature, and thermal conductivity of the nano-ZnO-modified cellulose model are all improved, with the highest increase in elastic modulus reaching 45.31% and the highest increase in thermal conductivity reaching 41.49%. The addition of nano-ZnO effectively fills the gaps in the fiber network and enhances the interactions between cellulose chains and thermal conduction channels, thereby improving the thermodynamic performance of cellulose. This work provides valuable theoretical references for rapidly preparing modified cellulose insulating papers with excellent thermodynamic performance.