(159n) Force Field Development for 1,4-Dioxane and Molecular Simulation of Its Adsorption from Water

1,4-dioxane is a cyclic ether and listed as one of the emerging contaminants by US Environmental Protection Agency (EPA). By emerging, it is meant that it has not until recently been seen as a chemical of concern for the EPA's remedial action programs.Molecular simulations can be used to study the adsorption of 1,4-dioxane from water. This way exposure to the contaminant material can be avoided or minimized. We are interested in simulating the adsorption of 1,4-dioxane in nanoporous materials, since other remediation technologies appear to be ineffective.

Silicalite was chosen as the adsorbent material. Water adsorption in silicalite were predicted from grand canonical Monte Carlo simulations and the results are in agreement with experimental data. Then a force field were developed to model the phase equilibria of 1,4-Dioxane accurately. Finally adsorption of water-1,4-Dioxane mixture was studied by grand canonical Monte Carlo simulations. Results from these simulations and a discussion of biasing methods used will be presented.