A study of pigment solubility in model compounds that represent a polycarbonate — Poly(butylene terephthalate) blend

Fagelman, K; Guthrie, James T.

doi:10.1007/bf02699640

Cited by 3 publications

(1 citation statement)

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“…The burgeoning manufacturing field, for example, often makes use of blends such as acrylonitrile‐butadiene‐styrene (ABS) and polycarbonate (PC) . Whereas designing new polymers from the ground up to obtain any target properties is typically expensive, slow, and subject to experimental error, polymer blend approaches are popular because they offer a convenient way to easily tailor the properties of a system by mixing given polymeric materials ,…”

Section: Introductionmentioning

confidence: 99%

Molecular Modeling Approach to Determine the Flory‐Huggins Interaction Parameter for Polymer Miscibility Analysis

et al. 2018

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In this work, we present a thorough procedure for estimating the Flory-Huggins χ-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 χ-parameter for miscibility analysis compared to traditional experimental and computational methods. There are still several factors that cause the magnitude of the χ-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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Section: Introductionmentioning

confidence: 99%