کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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204456 | 460732 | 2011 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Correlation of thermodynamic modeling and molecular simulations for liquid–liquid equilibrium of ternary polymer mixtures based on a phenomenological scaling method Correlation of thermodynamic modeling and molecular simulations for liquid–liquid equilibrium of ternary polymer mixtures based on a phenomenological scaling method](/preview/png/204456.png)
In our previous study [S.Y. Oh, Y.C. Bae, J. Phys. Chem. B 114 (2010) 8948–8953], we presented a new method to predict liquid–liquid equilibria in ternary simple liquid mixtures by using a combination of a thermodynamic model and molecular simulations. As a continuation of that effort, we extend our previously developed method to ternary polymer systems. In the simulations, we used the dummy atoms to calculate the pair interaction energy values between the polymer segments and the solvent molecules. Furthermore, a thermodynamic model scaling concept is introduced to consider the chain length dependence of the energy parameters. This method was applied to ternary mixtures incorporating low to high molecular weight polymers. The method presented here well described the experimental observations using one or no adjustable parameters.
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► A novel approach to calculations of LLE of ternary polymer mixtures is introduced.
► We use a combination of a thermodynamic model and molecular simulations.
► A scaling on the energy values is employed for correlations.
► Good agreement was obtained using one or no adjustable parameters.
Journal: Fluid Phase Equilibria - Volume 307, Issue 2, 25 August 2011, Pages 202–207