(5ag) Molecular Simulations to Select and Design Adsorbents for Emerging Contaminats

Authors: 
Yazaydin, O. - Presenter, Worcester Polytechnic Institute


Molecular simulation techniques can be useful to select and design adsorbents for emerging contaminants. This way exposure to these contaminants is avoided or minimized.

Force field development, obtaining adsorption isotherms, self and transport diffusivity coefficients, and investigating the effect of functional groups are parts of my research.

Results from the Monte Carlo and Molecular Dynamics simulations of several molecules including MTBE, 1,4-Dioxane, Estrone will be presented with a discussion of methods and algorithms employed.