Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts. 2014

Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.

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.

UI MeSH Term Description Entries

Related Publications

Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
July 2017, Physical review letters,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
September 2002, Physical review. E, Statistical, nonlinear, and soft matter physics,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
June 2016, Polymers,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
May 2004, The Journal of chemical physics,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
February 2017, Physical review letters,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
June 2010, Molecular pharmaceutics,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
March 2021, The Journal of chemical physics,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
June 2008, The Journal of chemical physics,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
April 2018, Physical review letters,
Alexandros Chremos, and Arash Nikoubashman, and Athanassios Z Panagiotopoulos
February 1992, Physical review. A, Atomic, molecular, and optical physics,
Copied contents to your clipboard!