Diffusion on (110) surface of molecular crystal pentaerythritol tetranitrate

摘要

Using classical molecular dynamics simulations, the authors investigate the diffusion mechanisms of admolecules on the (110) surface of molecular crystal pentaerythritol tetranitrate. The results show that admolecules (1) are stable at off-lattice sites, (2) diffuse along close-packed [111] and [111] directions, and (3) detach from the surface at 350 K and above. Based on the number of diffusion jumps as a function of temperature, The authors estimate the jump frequency to be υ = 1.14 X 10~(12) e~(-0.08eV/kT)/s.