Effect of Oil Heat Treatment on Mechanical Properties of Bamboo Fibers in Molecular Dynamics Simulation

Abstract

Abstract The impact of combined oil and thermal modification on the properties of bamboo was explored through macroscopic tests, but the internal mechanism remaine4d challenging to comprehend. To gain further insights, this research employed molecular dynamics simulation to estimate the mechanical properties, diffusion coefficient, cohesive energy density, and chain flexibility of bamboo fibers following oil heat treatment. A model of oil-cellulose composite was established and simulated at varying temperatures. Results showed that oil heat treatment led to higher mechanical strength and modulus of elasticity in bamboo fibers compared to untreated ones. Additionally, the increase in diffusion coefficient and cohesive energy density, as well as the optimization of cellulose chain flexibility, indicated an improvement in the fiber characteristics. Of note, the most significant enhancement in the mechanical properties of cellulose and the utilization rate of bamboo was observed after oil heat treatment at 180℃.