Regensburg 2013 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 23: Polymer Dynamics

CPP 23.11: Talk

Wednesday, March 13, 2013, 12:30–12:45, H39

Multi-scale Modelling of Phase Inversion Membranes — •Richard J Broadbent, James S Spencer, Andrew G Livingston, Arash A Mostofi, and Adrian P Sutton — Imperial College London, United Kingdom

It is expected that by 2025 two-thirds of the world's population will live in countries with water supply problems[1]. Separation processes account for 40-70% of capital and operating costs in industry[2]. Membrane technology is expected to be key to addressing both these issues. Organic solvent nano-filtration membranes are widely used by industry.

Understanding and predicting the performance of nano-filtration membranes remains unsolved and is an area in which theory and simulation is yet to have a major impact. One of the challenges for the development of accurate and predictive models of the structure of polymer membranes is that they must span multiple length- and time-scales: the membranes are manufactured over a period of seconds from chemicals which diffuse on a picosecond time scale; the pores within the membranes are often less than a nanometer in size, while the polymers they are made from are often almost a micrometer long. By combining Density Functional Theory, Molecular Dynamics and Monte Carlo methods it is possible to capture all these key scales and advance our understanding of this important technology.

[1] http://www.un.org/ecosocdev/geninfo/sustdev/waterrep.htm

[2] Jimmy L. Humphrey and George E. Keller II. Separation Process Technology. New York, McGraw-Hill, 1997.