Theoretical Study of Shocked Formic Acid: Born-Oppenheimer MD Calculations of the Shock Hugoniot and Early-Stage Chemistry.

摘要: Quantum and classical molecular dynamics simulations are used to explore whether chemical reactivity of shocked formic acid occurs at pressures greater than 15 GPa, a question arising from results different shock compression experiments. The were performed using quantum-based nonreactive pair additive interaction potential whereas the full resolution quantum mechanical allow reactions. Although Hugoniot curve calculated MD for is in reasonable agreement with one set experimental results, points Born–Oppenheimer 30 GPa data that suggests these elevated temperatures pressures. Examination atomic positions throughout trajectories clearly indicates extensive complex reaction, chiefly involving hydrogen-atom transfer inte...