Computational Approach for Rapidly Predicting Temperature-Dependent Polymer Solubilities using Molecular-Scale Models.
Computational Approach for Rapidly Predicting Temperature-Dependent Polymer Solubilities using Molecular-Scale Models.
复制标题
使用分子尺度模型快速预测温度依赖性聚合物溶解度的计算方法。
作者：
Panzheng Zhou;Kevin L. Sánchez;G. Huber;R. V. Van Lehn
回收多组分塑料废物(例如，多层塑料薄膜)的一种有前途的方法是选择性溶解。选择性溶解是利用聚合物在精心选择的溶剂体系中的溶解度差异来回收目标聚合物的一种溶剂中介过程。我们提出了一种快速预测随温度变化的聚合物溶解度的计算方法，以指导溶剂介导型聚合物回收的溶剂系统的设计。通过将聚合物模拟为短低聚物，从分子动力学模拟中获得聚合物的构象，然后将其作为输入到真实溶剂的类导体筛选模型(COSMO-RS)进行溶解度预测。以聚乙烯(PE)和乙烯-乙烯醇(EVOH)为代表聚合物，系统地研究了模拟参数的影响，发现预测的溶解度与实验值吻合较好。我们通过从524种溶剂库中识别用于PE和EVOH溶解的选择性溶剂来证明该方法的适用性。
One promising approach to recycle multicomponent plastic waste ( e.g. , multilayer plastic films) is selective dissolution. Selective dissolution is a solvent-mediated process in which differences in polymer solubility in a carefully chosen solvent system are exploited to recover a target polymer. We present a computational approach that rapidly predicts temperature-dependent polymer solubilities to guide the design of solvent systems for solvent-mediated polymer recycling. Polymer conformations are obtained from molecular dynamics simulations by modeling the polymer as a short oligomer and then used as input to the Conductor-like Screening MOdel for Real Solvents (COSMO-RS) for solubility predictions. Using polyethylene (PE) and ethylene vinyl alcohol (EVOH) as representative polymers, we systematically study the effect of simulation parameters and find that predicted solubilities are in good agreement with experimental measurements. We demonstrate the applicability of the approach by identifying selective solvents for PE and EVOH dissolution from a library of 524 solvents.