The support in part by the Office of Naval Research (Award Number: N00014-09-1-0842) is acknowledged by Mohan. Liang thanks W. Liang and M. Zhou at Georgia Tech for sharing their experiences on the application of molecular dynamics. Thanks to S. Plimpton for the assistance with LAMMPS. The molecular configuration diagrams presented in this chapter were generated using VMD (Humphrey et. al., 1996).
A.G.N. SofiahM. SamykanoJ. Rivas MurilloNurul Akmal Che LahD. RamasamyK. KadirgamaM. M. Rahman
Gürcan AralYun-Jiang WangShigenobu OgataAdri C. T. van Duin
Julien GuénoléJulien GodetS. Brochard