Chemical dynamics simulations of energy transfer in CH and N collisions.

Chemical dynamics simulations have been performed to study the energy transfer from a hot N bath at 1000 K to CH fuel at 300 K at different bath densities ranging from 1000 kg m to 30 kg m. At higher bath densities, the energy transfer from the bath to the fuel was rapid and as the density was decreased, the energy transfer rate constant decreased. The results show that in combustion systems with CH as a prototype fuel, the super pressure regimes control the fuel heating and combustion processes.

Mechanism and kinetics for the reaction of methyl peroxy radical with O.

Quantum chemical calculations and dynamics simulations were performed to study the reaction between methyl peroxy radical (CHO) and O. The reaction proceeds through three different pathways (1) H-atom abstraction, (2) O addition and (3) concerted H-atom shift and O addition reactions. The concerted H-atom shift and O addition pathway is the most favourable reaction both kinetically and thermodynamically.

Sampling initial positions and momenta for nuclear trajectories from quantum mechanical distributions.

We compare algorithms to sample initial positions and momenta of a molecular system for classical trajectory simulations. We aim at reproducing the phase space quantum distribution for a vibrational eigenstate, as in Wigner theory. Moreover, we address the issue of controlling the total energy and the energy partition among the vibrational modes.

Direct Dynamics Simulations of the CH + O Reaction at High Temperature.

Direct dynamics simulations with the M06/6-311++G(d,p) level of theory were performed to study the CH + O reaction at 1000 K temperature on the ground state singlet surface. The reaction is complex with formation of many different product channels in highly exothermic reactions. CO, CO, HO, OH, H, O, H, and HCO are the products formed from the reaction.

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations.

Thermometer ions are widely used to calibrate the internal energy of the ions produced by electrospray ionization in mass spectrometry. Typically, benzylpyridinium ions with different substituents are used. More recently, benzhydrylpyridinium ions were proposed for their lower bond dissociation energies.