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集成的建模框架，使用Monte Carlo模拟技术设计具有受控分子结构的聚合物。该计划将建立在我的研究小组自1995年以来所从事的工作的基础上，并将其扩展。其主要目的是将聚合动力学，数学建模和深入的聚合物结构测量整合到一个连贯的框架中，该框架可用于在与工业相关的条件下制造具有精确设计的微结构的聚合物。近年来，在计算处理时间的进展是越来越有吸引力的Monte Carlo模拟作为一种替代的数学建模技术的聚合反应器。我的研究小组率先使用蒙特卡罗方法模拟聚合过程;我们很可能是第一个在加拿大使用这种建模方法系统研究烯烃聚合的小组。现在，是时候扩展我们最初的成功努力，通过开发一种通用方法，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。这些模型将预测在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同样丰富的信息聚合物微观结构的细节。当与结构-性能关系相结合时，这些Monte Carlo模型将成为帮助设计具有许多不同应用的高级性能的聚合物的宝贵工具。按照我在过去20年中建立并不断发展的方法，我小组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。我计划研究3大类聚合物，基于我的团队二十多年来积累的经验：1）特种聚乙烯和聚丙烯，2）具有新型微结构的水溶性聚合物，用于增强絮凝性能，3）薄膜过滤膜聚合物。** 本研究计划的重点，像往常一样，在我的小组，将使用聚合反应工程原理开发Monte Carlo模型的聚合，可以方便地扩大到工业生产，并生产对社会有用的聚合物。这些聚合物可应用于家居用品、汽车和航空应用以及环境修复。** 除了上述3个主要应用领域外，本计划中设想的Monte Carlo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，这项研究计划构成了对聚合物科学和工程的开放式贡献，将超越我的团队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.**