The project is of vital industrial interest due to its potential for being used as an energy source in transportation. Future phases will involve the application of low pressure storage to gas mixtures, especially to natural gas. A number of multicomponent gas adsorption models are being evaluated with respect to their applicability for highly non-ideal systems. Literature data is being compiled and organized as a data base. The goal is to accumulate knowledge useful for the selection of a model for a specific system.
Project involves heavy computer application and some theoretical development.
A very important class of applications involves shape selective systems which operate in a region where the molecules barely fit in the pore structure. Several computational techniques such as direct integration of potential, Monte Carlo and molecular dynamic simulations are being used to understand equilibrium and kinetic behavior of systems when molecular diameter approaches pore diameter. A variety of computational machines such as personal computers to Cray are being used in this project. Int. conf. on Fund. of Adsorption, Asilomar, California, May 1995. Conf. on Fund. of Adsorption, Asilomar, California, May 1995.