In this contribution, we develop a coarse-graining methodology for mapping specific block copolymer systems to bead-spring particle-based models. We map the constituent Kuhn segments to Lennard-Jones particles, and establish a semi-empirical correlation between the experimentally determined Flory-Huggins parameter χ and the interaction of the model potential. For these purposes, we have performed an extensive set of isobaric–isothermal Monte Carlo simulations of binary mixtures of Lennard-Jones particles with the same size but with asymmetric energetic parameters. The phase behavior of these monomeric mixtures is then extended to chains with finite sizes through theoretical considerations. Such a top-down coarse-graining approach is important from a computational point of view, since many characteristic features of block copolymer systems are on time and length scales which are still inaccessible through fully atomistic simulations. We demonstrate the applicability of our method for generating parameters by reproducing the morphology diagram of a specific diblock copolymer, namely, poly(styrene-b-methyl methacrylate), which has been extensively studied in experiments.
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7 February 2014
Research Article|
February 06 2014
Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts
Alexandros Chremos;
Alexandros Chremos
1Department of Chemical Engineering, Centre for Process Systems Engineering,
Imperial College London
, South Kensington Campus, London SW7 2AZ, United Kingdom
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Arash Nikoubashman;
Arash Nikoubashman
2Department of Chemical and Biological Engineering,
Princeton University
, Princeton, New Jersey 08544, USA
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Athanassios Z. Panagiotopoulos
Athanassios Z. Panagiotopoulos
2Department of Chemical and Biological Engineering,
Princeton University
, Princeton, New Jersey 08544, USA
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a)
Electronic mail: [email protected].
b)
A. Chremos and A. Nikoubashman contributed equally to this work.
c)
Electronic mail: [email protected].
J. Chem. Phys. 140, 054909 (2014)
Article history
Received:
August 20 2013
Accepted:
January 09 2014
Citation
Alexandros Chremos, Arash Nikoubashman, Athanassios Z. Panagiotopoulos; Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts. J. Chem. Phys. 7 February 2014; 140 (5): 054909. https://doi.org/10.1063/1.4863331
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