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

Yingrui Shang; David Kazmer

doi:10.1504/IJCAET.2012.045656

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

Yingrui Shang, David Kazmer

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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.

Original language	English
Pages (from-to)	181-192
Number of pages	12
Journal	International Journal of Computer Aided Engineering and Technology
Volume	4
Issue number	2
DOIs	https://doi.org/10.1504/IJCAET.2012.045656
State	Published - 2012
Externally published	Yes

Keywords

Evaporation
Phase Separation
Self-Assembly
Simulation
Substrate Functionalisation

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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.",

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AB - 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.

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KW - Self-Assembly

KW - Simulation

KW - Substrate Functionalisation

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

Abstract

Keywords

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