Title: Mesoscale modelling: recent developments and applications to nanocomposites, drug delivery and precipitation membranes

Authors: Amitesh Maiti, James Wescott, Gerhard Goldbeck-Wood

Addresses: Lawrence Livermore National Laboratory, Livermore, CA 94551, USA. ' Accelrys Inc., 334 Cambridge Science Park, Cambridge CB4 0WN, UK. ' Accelrys Inc., 334 Cambridge Science Park, Cambridge CB4 0WN, UK

Abstract: Mesoscale simulations have traditionally been used to investigate structural morphology of polymers in solution, melts and blends. Recently, such modelling methods are being pushed to important areas of Nanotechnology and Drug delivery that are well out of reach of classical molecular dynamics. This paper describes our current efforts in three important emerging areas: polymer-nanotube composites; drug diffusivity through cell membranes; solvent-exchange in nanoporous membranes. Enhancements to existing codes, and future directions of research are indicated as well.

Keywords: molecular modelling; mesoscale modelling; DPD; MesoDyn; nanocomposites; nanotubes; diffusion; membranes; solvent-exchange; drug delivery; nanotechnology; precipitation membranes; dissipative particle dynamics.

DOI: 10.1504/IJNT.2005.008059

International Journal of Nanotechnology, 2005 Vol.2 No.3, pp.198 - 214

Published online: 11 Nov 2005 *

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