(737j) Mechanical and Thermal Properties of Cross-Linked Phenolic Resins Using Molecular Dynamics

Lawson, J. W., NASA Ames Research Center
Monk, J. D., Louisiana State University
Haskins, J. B., NASA Ames Research Center
Bauschlicher, C. W. Jr., NASA Ames Research Center

To gain insight into the design of materials, it is valuable to understand how the chemical make-up at the nano-scale can influence the thermal and mechanical bulk properties. An atomistic computational study allows us to manipulate the structural make-up of individual phenolic chains as well as generate various cross-linked (or cured) systems. In this study, molecular dynamics simulations of bulk phenolic systems were performed with the software LAMMPS. An all-atom force field was chosen to investigate how the strength and thermal conductivity of the phenolic material varies as a function of the degree of cross-linking and chemical make-up of the phenolic chains. Small-scale mechanical tests were performed to compute various moduli for the phenolic systems above and below the glass transition at varied degrees of cross-linking. The thermal conductivity was obtained using the Green-Kubo approach for the virgin phenolic system as well as the strained systems.