Molecular dynamics simulations of lauric acid confined in carbon nanotube with high thermal conductivity

Abstract

ABSTRACT In this study, the structure and thermal behaviour of lauric acid (LA) confined in carbon nanotube (CNT) were analysed by the molecular dynamics (MD) method with filling ratios from 10% to 60%. The results showed that LA molecules exhibited a concentric structure from outside to inside. Under the hydrogen bond action, the confined LA molecules moved as a whole cluster and travelled much faster than the bulk. The diffusion ability of confined molecules decreased with the increase of filling ratios under the crowded environment. The thermal conductivity of LA/CNT composites was 116–131 times higher than that of bulk LA.