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

Authors: Maiti, Amitesh¹; Wescott, James²; Goldbeck-Wood, Gerhard³

Source: International Journal of Nanotechnology, Volume 2, Number 3, 2005 , pp. 198-214(17)

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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: SCIENCE, ENGINEERING AND TECHNOLOGY; Materials and Manufacturing; Nanoscience and Nanotechnology

Document Type: Research article

DOI: http://dx.doi.org/10.1504/IJNT.2005.008059

Affiliations: 1: Lawrence Livermore National Laboratory, Livermore, CA 94551, USA. 2: Accelrys Inc., 334 Cambridge Science Park, Cambridge CB4 0WN, UK. 3: Accelrys Inc., 334 Cambridge Science Park, Cambridge CB4 0WN, UK

Publication date: 2005-11-01

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