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• W2949667541 endingPage "4887" @default.
• W2949667541 startingPage "4875" @default.
• W2949667541 abstract "Understanding the effect of solvent on the polymer conformations is a fundamental problem in materials science and engineering. Here, we have developed, the first of its kind, a coarse-grained (CG) model of poly(acrylic acid) (PAA) that can reproduce its experimental glass transition temperature (Tg) and conformation of a single chain in the presence of explicit solvents along with capturing the structure of solvents at the PAA–solvent interface. The PAA model was based on a CG model of propionic acid, an analogue of the PAA monomer. The accuracy of both the propionic acid and PAA models was validated by employing uncertainty quantifications. The cross-interaction parameters between CG PAA and one-site water model and between CG PAA and DMF models were optimized to reproduce the radius of gyration (Rg) of an all-atom 30-monomer (30-mer) PAA chain in pure solvents. These interaction parameters were further used to explore the PAA conformation in the presence of binary mixtures of water and DMF with different compositions. A PAA chain was in a globule-like and a coil-like state in binary solvents with low and high mass fractions of DMF, respectively. Moreover, the local structure of solvent suggests that even at a low mass fraction of DMF in a binary solvent, there is an enhanced ordering of DMF molecules at the polymer–solvent interface. Furthermore, an increase in the coordination number of DMF molecules within the first solvation shell of PAA suggests that DMF molecules form a shielding layer and protect PAA from water molecules. These results are in excellent agreement with the results of all-atom MD simulations." @default.
• W2949667541 created "2019-06-27" @default.
• W2949667541 creator A5043558999 @default.
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• W2949667541 date "2019-06-20" @default.
• W2949667541 modified "2023-10-18" @default.
• W2949667541 title "Development of an Accurate Coarse-Grained Model of Poly(acrylic acid) in Explicit Solvents" @default.
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• W2949667541 doi "https://doi.org/10.1021/acs.macromol.9b00615" @default.
• W2949667541 hasPublicationYear "2019" @default.
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