Recent theoretical studies in molecular gas dynamics.

Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics

s the hydrogen atom from the other, the products would be HC(O)OH and CO2. If the two HOCO radicals form an intermediate oxalic acid (HOC(O)C(O)OH) complex, the products could be H2O, CO and CO2, or two CO2 and H2. The dynamics will be carried out using a dual level ab initio method. The aim of this research is to determine the mechanism and product branching ratio as well as rate coefficients....

Theoretical studies of molecular scale near-field electron dynamics.

Near-field scanning microscopy and nonlinear spectroscopy on a molecular scale involve weakly interacting subsystems that dynamically exchange electrons and electromagnetic energy. The theoretical description of such processes requires unified approach to the electron-near-field dynamics. By considering electronic structure and dynamics of two distant clusters or atoms we show that adiabatic lo...

Molecular dynamics studies of straight-chain alkanes diffusion in SiO2 ceramic versus Bosanquet formula

Molecular Dynamics (MD) simulations were applied to calculate self-diffusion coefficients (Di ) and heats of adsorption for ethane, propane and n-butane. The simulations were done in temperature range of 300-525 K for various concentrations inside the pores of silicalite type zeolite. The calculated values of self-diffusion coefficients and heats of adsorption resulted from the current wo...

Recent Advances in Molecular Dynamics Simulations of Gas Diffusion in Metal Organic Frameworks

Considerations and Recent Advances in Molecular Dynamics

Molecular dynamics simulations were first proposed in the 1950-60s as a method to study the motions of atoms at the molecular level. Today, the most prominent use of molecular dynamics is the study of biological molecules and materials science. Molecular dynamics is the study of the motions of atoms and molecules by numerically simulating Newtonian dynamics. Since computers are discrete, they m...