结合分子模拟和积分方程理论预测聚合物共混物的χ参数,The Journal of Physical Chemistry B

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结合分子模拟和积分方程理论预测聚合物共混物的χ参数
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-09-17 , DOI: 10.1021/acs.jpcb.8b06684
Ashwin Ravichandran ₁ , Chau-Chyun Chen ₁ , Rajesh Khare ₁

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结合分子模拟和积分方程理论来预测聚合物共混物的χ参数。从分子动力学（MD）与原子论模型，这反过来，被用于计算使用所述积分方程理论χ参数（χ仿真得到的聚合物共混物的间和分子内的结构_我）。这种方法是用于确定χ的温度和浓度依赖性_我在无规立构聚丙烯（APP）的二元混合物-head对头聚丙烯（hhPP）和聚乙烯（PE）聚丙烯-isotactic（IPP），分别。从这种方法计算出的χ参数（χ_我）与文献中从aPP-hhPP共混物的相平衡模拟数据中估计的χ参数进行比较。在PE-的iPP共混物的情况下，χ_我与从结构因子装配到随机相位近似得到的χ参数进行比较。我们用于计算χ的方法不需要任何拟合，并且该方法所需的唯一输入是径向分布函数，可以从MD仿真计算得出。因此，将这种方法与原子模型结合使用可提供一种预测任何化学聚合物系统的χ参数的通用方法。

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Prediction of χ Parameter of Polymer Blends by Combining Molecular Simulations and Integral Equation Theory

A combination of molecular simulations and integral equation theory is applied to predict the χ parameter for polymer blends. The inter- and intramolecular structures of the polymer blends are obtained from molecular dynamics (MD) simulations with atomistic models, which, in turn, are used to calculate the χ parameter using the integral equation theory (χ_I). This approach was employed to determine the temperature and concentration dependence of χ_I in the binary blends of atactic polypropylene (aPP)–head-to-head polypropylene (hhPP) and polyethylene (PE)–isotactic polypropylene (iPP), respectively. The χ parameter calculated from this approach (χ_I) is compared with the χ parameter estimated in the literature from phase equilibrium simulation data for aPP–hhPP blends. In the case of PE–iPP blends, χ_I is compared with the χ parameter obtained from fitting the structure factor to the random phase approximation. Our approach for calculating χ does not require any fitting, and the only input required for the approach is the radial distribution function which can be calculated from MD simulations. Thus, using this approach in conjunction with atomistic models provides a general methodology for predicting χ parameter of polymeric systems of any chemistry.

更新日期：2018-09-17

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