Journal
CHEMPHYSCHEM
Volume 19, Issue 13, Pages 1655-1664Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201701337
Keywords
Flory-Huggins theory; molecular interaction; molecular modeling; multiscale simulation; parameter
Funding
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-03ER15459]
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In this work, we present a thorough procedure for estimating the Flory-Huggins -parameter for use in atomistic and mesoscale molecular simulations in computational materials science. In particular, we propose improvements upon traditional Flory-Huggins theory by implementing a Connolly volume normalization (CVN). We apply this technique to several test systems, including a blend of poly (epichlorohydrin) and poly (methyl acrylate), a blend of polyethylene glycol and poly (methyl methacrylate), a blend of polystyrene and deuterated polystyrene, and three molecular-weight variants (monomer, dimer, and trimer) of a triblock copolymer for use in multicompartment micelle applications. Our results demonstrate that the newly developed procedure offers high accuracy and efficiency in predicting the Flory-Huggins -parameter for miscibility analysis compared to traditional experimental and computational methods. There are still several factors that cause the magnitude of the -parameter to vary between simulations performed on molecular species with the same identity but different degrees of polymerization; although we discuss possible explanations for these factors, this is nonetheless a primary focus for further exploration into this new methodology.
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