Abstract We develop scenarios for orientational ordering of an in-plane system small flat octupolar molecules at the low-concentration limit, aiming towards nonlinear-optical (NLO) applications room temperatures. The octupoles interact with external electric poling fields and intermolecular interactions are neglected. Simple statistical-mechanics models used to analyze order in very weak suffic...

The structure and properties of nano-carbon materials formed in explosives detonation are always a challenge, not only for the designing manufacturing these but also clearly understanding performance explosives. Herein, we study dynamic evolution process condensed-phase carbon involved 2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) using quantum-based molecular dynamics method. Various structures ...