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- W4295128498 abstract "Quantifying inter-chain interaction and determining Θ point is of fundamental importance in polymer science and engineering. Here, we apply a constrained self-consistent field theory which can fully capture the coupling between the position-dependent interaction and chain conformation. By tracking the density profile and free energy as a function of center-of-mass separation distance, we analyze the kinetic process of fission/fusion and calculate the potential of mean force as well as the second virial coefficient B2 thereby in poor solvents. We show that the fission of the two-chain associate exhibits a necking behavior and a discontinuous breaking point, which shares the similarity with the tensile process of typical macroscopic bulk materials. The Θ point is determined by extrapolating the χ-dependence of B2 plot to the vanishing point for very long chains. Our theory predicts a linear relationship between χΘ(N) and N−1/2, with a positive slope. The intercept yields χΘ(∞) = 0.5, which coincides with the prediction from Flory-Huggins theory and verifies the consistency of the Θ point defined by different criteria in the limit of infinitely long chain. Furthermore, the slope of χΘ(N) versus N−1/2 becomes larger as chain stiffness increases. χΘ(N) = 0.5 for infinitely flexible polymers. Our theoretical predictions are in good agreement with the results obtained by off-lattice Monte Carlo simulation." @default.
- W4295128498 created "2022-09-11" @default.
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- W4295128498 date "2022-10-01" @default.
- W4295128498 modified "2023-09-26" @default.
- W4295128498 title "Theory of polymers in poor solvents: Inter-chain interaction, second virial coefficient, and Θ point" @default.
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- W4295128498 doi "https://doi.org/10.1016/j.polymer.2022.125312" @default.
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