Lorena Tribe and Michael Fox. Penn State Berks, Reading, PA
The interactions of small particles with surfaces are of interest in atmospheric chemistry. The influence of pH on the residence time of particles at surfaces is being surveyed with experimental techniques for surfaces ranging form concentrated acids to molten hydroxides. Here we complement the experimental results with molecular dynamics simulations for argon atoms scattering off the surface of a KOH/NaOH melt, an extremely basic environment. Both the details of the nature of the interaction at the atomic level and the total energy transferred during the collisions are of interest. Simulations were carried out for one hundred initial positions of the argon atom with respect to a stabilized surface of the liquid. Trajectories were generated for each of the six hundred twenty one atoms in the simulation and analyzed to extract the final velocity of the argon atom when it leaves the surface. The software package Tinker was used for the calculations and code was developed for the data analysis.
Back to Poster Session I
Back to The Middle Atlantic Regional Meeting (May 16 - 18, 2007)