Computation Chemistry

      A series of molecular dynamics simulations based on a reactive force field (ReaxFF) are preformed to explore the catalytic activity of functionalized graphene sheets (FGS) in the thermal decay of nitromethane. FGS and pristine graphene sheets are oxidized in hot NM liquid to increase their functionalities and subsequently show self-enhanced CAs during the decay. Based on a systemic analysis of the crystal packing of low-sensitivity and high-energy explosives (LSHE) and impace-sensitive high-energy explosives (SHE), we find that the planar conjugated molecular structure and intermolecular hydrogen bonding supporting the p-p stacking are necessary for crystal engineering of LSHE.

ACS Appl. Mater. Interfaces. 2014, 6, 12235.

Cryst. Growth Des., 2014, 14, 4703

Cryst. Growth Des., 2014, 14, 6101

Cryst. Growth Des., 2014, 14, 3923.