Title: A MATLAB programme for quantitative simulation of self-assembly of polymer blend films with nanoscaled features

Authors: Yingrui Shang; David Kazmer

Addresses: Department of Plastics Engineering, University of Massachusetts Lowell, 1 University Avenue, Lowell, MA 01854, USA. ' Department of Plastics Engineering, University of Massachusetts Lowell, 1 University Avenue, Lowell, MA 01854, USA

Abstract: A MATLAB programme has been developed for simulation of polymer blend self-assembly with nanoscaled features. The Cahn-Hilliard equation is implemented to calculate the free energy profile of the polymer blends. The Flory-Huggins type of energy is used to estimate the local free energy. This programme is capable to quantitatively simulate the phase separation of polymer blends. The effects of the substrate functionalisation, solvent evaporation and polymer materials properties are considered in the programme. Researchers can use the programme to estimate the model parameters from the real experimental processing parameters and the material properties. The simulation results can be evaluated quantitatively and compared with the experimental results with analysis tools provided with the programme.

Keywords: self-assembly; simulation; substrate functionalisation; evaporation; phase separation; polymer blend films; nanoscale; nanotechnology; free energy profile; polymer blends.

DOI: 10.1504/IJCAET.2012.045656

International Journal of Computer Aided Engineering and Technology, 2012 Vol.4 No.2, pp.181 - 192

Published online: 22 Feb 2012 *

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