A Monte Carlo Framework for the Design of Polymeric Materials

该研究计划的主要目标是开发一个完整的建模框架，利用蒙特卡罗模拟技术设计具有可控分子结构的聚合物。这一计划将建立在我的研究小组自1995年以来所开展的工作的基础上，并扩大其范围。它的主要目标是将聚合动力学、数学模型和深入的聚合物结构测量集成到一个连贯的框架中，用于在与行业相关的条件下制造具有精确设计的微观结构的聚合物。近年来，在计算加工时间方面的进步使蒙特卡罗模拟作为聚合反应器的一种替代数学建模技术越来越受欢迎。我的研究小组率先使用蒙特卡罗方法模拟聚合过程；我们很可能是加拿大第一个使用这种模拟方法系统研究烯烃聚合的小组。现在，通过开发一种使用稳态和动态蒙特卡罗方法来模拟所有类型的聚合过程的通用方法，是时候扩展我们最初成功的努力了。这些模型将预测各种聚合条件下的聚合物结构细节。没有其他数学建模技术可以提供关于聚合物微结构细节的同样丰富的信息。当结合结构-性能关系时，这些蒙特卡罗模型将成为无价的工具，帮助设计具有先进性能的聚合物，用于许多不同的应用。*遵循我在过去20年中建立并不断发展的方法，我所在团队的研究人员将进行广泛的聚合实验和聚合物表征分析，以开发和验证这些数学模型。根据我的团队二十多年来积累的经验，我计划研究三类主要的聚合物：1)特种聚乙烯和聚丙烯，2)具有增强絮凝性能的新型微结构的水溶性聚合物，以及3)用于薄膜过滤膜的聚合物。*本研究计划的重点将是使用聚合反应工程原理来开发聚合的蒙特卡罗模型，这些模型可以方便地放大到工业生产，并生产对社会有用的聚合物。这些聚合物可能会在家居用品、汽车和航空应用以及环境修复中得到应用。*除了上面提到的三个主要应用领域外，本计划中设想的蒙特卡罗建模框架将适用于任何聚合物类型、聚合机理和反应器类型。因此，这项研究计划是对聚合物科学和工程的一项无止境的贡献，将超越我的小组目前追求的两个主要重点领域。**

The main objective of this research program is to develop an integrated modelling framework to design polymers with controlled molecular architectures using Monte Carlo simulation techniques. This program will build on, and extent, the work pursued in my research group since 1995. It main aim is to integrate polymerization kinetics, mathematical modelling, and in-depth polymer architecture measurement into a coherent framework that can be used to make polymers with precisely designed microstructures under conditions that are relevant to the industry.******In recent years, progress in computing processing time is making Monte Carlo simulation increasingly more attractive as an alternative mathematical modelling technique for polymerization reactors. My research group pioneered the use of Monte Carlo methods for the simulation of polymerization processes; we were, most likely, the first group to use this modelling approach in Canada to systematically investigate olefin polymerization. Now, time has come to extend our initial successful efforts, by developing a general methodology that uses steady-state and dynamic Monte Carlo methods to model all types of polymerization processes. These models will predict polymer architecture details under a variety of polymerization conditions. No other mathematical modelling technique can provide the same wealth of information on polymer microstructure details. When coupled with structure-property relationships, these Monte Carlo models will become invaluable tools to help design polymers with advanced properties for many different applications.******Following an approach that I have established and continuously developed over the last 20 years, researchers in my group will perform extensive polymerization experiments and polymer characterization analyses to develop and validate these mathematical models. I plan to investigate 3 main classes of polymers, building on the experience my group has accumulated over more than two decades: 1) specialty polyethylenes and polypropylenes, 2) water-soluble polymers with novel microstructures for enhanced flocculation performance, and 3) polymers for thin-film filtration membranes. ******The emphasis of this research program, as usual in my group, will be to use polymerization reaction engineering principles to develop Monte Carlo models for polymerizations that can be conveniently scaled-up to industrial production and produce polymers that are useful to society. These polymers may find applications in household items, automotive and aeronautical applications, and environmental remediation. ******In addition to the 3 main application areas cited above, the Monte Carlo modelling framework envisioned in this program will be applicable to any polymer type, polymerization mechanism and reactor type. Consequently, this research program constitutes an open-ended contribution to polymer science and engineering that will extend beyond the two main focus areas currently pursued in my group.**