Molecular Modeling of Membranes

Project ID: 1933
Principal Investigator: Kevin Kelly
Research Topic: Desalination and Water Treatment
Funded Fiscal Years: 2005
Keywords: None

Research Question

* Can reverse osmosis polymer membrane system performance be accurately modeled based on molecular structure?

* Can such a model be used to predict the molecular structures of next generation membrane systems with optimum flux and percent salt rejection?

Need and Benefit

Approximately 80 percent of the reverse osmosis (RO) membranes commercially available are based on the polyamide chemical structure and the other 20 percent on the cellulose acetate chemical structure. The performance of these RO membranes (i.e., flux and percent salt rejection) are based on molecular structures that are still poorly understood. New membranes are developed based on empirical data, which can be time-consuming and difficult to produce. There are currently a large amount of performance data that can be correlated with molecular structure. It should be possible to find this correlation by using molecular modeling to simulate the movement of water and solute molecules through the membrane.

ThisScience and Technology (S&T) Program research project seeks to learn how to use the software package and to seek collaboration with different membrane research projects within Reclamation. The software package consists of 18 separate modules working together to provide the tools to calculate a wide array of chemical and polymer properties. The hope is that this information can be used to optimize membrane products and processes. For example, this modeling may be used to understand water seepage through the membrane covering on irrigation or transport canals. It can be used to understand the correlation between molecular structure of membranes and RO performance criteria such as percent salt rejection and flux. Such an understanding may lead to predicting next generation polymer membranes. It can also to help guide research in developing RO membranes that are resistant to chlorine attacks.

Contributing Partners

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Research Products

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Last Updated: 4/4/17