Developing an approach to calculate carbon fiber surface energy using molecular simulation and its application to real carbon fibers

Abstract

Carbon fiber surface energy is calculated using molecular mechanics simulations on the basis of variation in nonbond energy of carbon fiber due to the presence of various functional groups i.e., OH, CO, and COOH. A step-wise methodology is adopted so that optimized graphite models are used to build separate models of carbon fibers for discrete percentages of OH, CO, and COOH to know the effect of each functional group. Eventually, models of three real carbon fibers are developed to know the combined effect of functional groups on the surface energy of carbon fibers.