Long-timescale simulations of diffusion in molecular solids

Long-timescale simulations of diffusion in molecular solids.

Kinetic processes play a crucial role in the formation and evolution of molecular layers. In this perspective we argue that adaptive kinetic Monte Carlo is a powerful simulation technique for determining key kinetic processes in molecular solids. The applicability of the method is demonstrated by simulating the diffusion of a CO admolecule on a water ice surface, which is an important process f...

Simulstion of Gas Diffusion in Capillaries and Porous Solids

Ambipolar-diffusion Timescale, Star-formation Timescale, and the Ages of Molecular Clouds: Is There a Discrepancy ?

We re-examine critically the estimates of the duration of different phases of star formation and the lifetimes of molecular clouds, based on the ages of T-Tauri stars, age spreads of stars in clusters, and statistics of pre-stellar cores. We show that all available observational data are consistent with lifetimes of molecular clouds comparable to ≈ 10 yr, as well as with the predictions of the ...

Molecular reordering processes on ice (0001) surfaces from long timescale simulations.

We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The simulations are based on a force field for flexible molecules and span a time interval of up to 50 μs at a temperature of 100 K, which represents a lower bound ...

Simulstion of Gas Diffusion in Capillaries and Porous Solids