ITR: Development of a SimulationTool to Model the Complex Dynamics in Reacting Monomer/Polymer Mixtures

该奖项是应国际交易日志征集活动NSF-02-168提交的一个“小”类别提案而颁发的。它支持聚合物物理领域的计算研究和教育。这项研究的目的是建立一个理论模型，以捕捉复杂的三元A/B/C流体混合物的结构演变，其中不相容的组分A和B经历可逆的化学反应，形成不断增长的高分子链C，然后C从母体物种中分离出来。该模型将基于三元混合物的修正的Flory-Huggins自由能。动力学速率方程将包含在聚合度模型中。将施加流量，并将确定加工条件对反应的影响。该计算模型与实际的实验系统有一定的相关性。因此，它也与优化设计和实施一类重要的聚合工艺有关，即界面聚合，在A和B的界面形成聚合物。该项目集研究和教育于一体，具有提高聚合物生产效率的潜力。模拟工具代码将向更广泛的材料研究社区提供。使用这些模拟，研究人员可能能够控制或定制系统的属性。这些模拟工具可以减少概念和实施之间的滞后时间，并有助于为广泛类别的聚合物材料设计有效的制造工艺。这些模拟也可以作为本科生和研究生水平课程的组成部分来实施。在本科阶段，这些计算机实验将得到物理实验的补充，这些实验是学生作为聚合物科学实验室课程的一部分进行的。这种方法可以帮助培训一代科学家，将模拟和实验视为互补的工具，可以携手解决具有挑战性的问题。在研究生阶段，模拟工具提供了一种令人兴奋和创新的方法来介绍相分离、流体动力相互作用和聚合动力学的理论模型。%该奖项是根据响应ITR征集而提交的“小”类别建议书NSF-02-168颁发的。它支持计算研究，以开发一种模拟工具，使科学家、工程师和学生能够：o对反应中的单体混合物进行建模，其中流体动力相互作用、聚合过程、相分离和施加的流动同时影响系统的复杂结构和动力学行为o设计更高效的制造工艺来制造具有重要技术价值的材料，以了解计算机建模如何与物理实验相结合来解决科学问题。该项目集研究和教育于一体，具有提高聚合物生产效率的潜力。模拟工具代码将向更广泛的材料研究社区提供。使用这些模拟，研究人员可能能够控制或定制系统的属性。这些模拟工具可以减少概念和实施之间的滞后时间，并有助于为广泛类别的聚合物材料设计有效的制造工艺。这些模拟也可以作为本科生和研究生水平课程的组成部分来实施。在本科阶段，这些计算机实验将得到物理实验的补充，这些实验是学生作为聚合物科学实验室课程的一部分进行的。这种方法可以帮助培训一代科学家，将模拟和实验视为互补的工具，可以携手解决具有挑战性的问题。在研究生阶段，模拟工具提供了一种令人兴奋和创新的方法来介绍相分离、流体动力相互作用和聚合动力学的理论模型。***

This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational research and education in the area of polymer physics. The aim of the research is to develop a theoretical model that captures the structural evolution of a complex ternary A/B/C fluid mixture, where incompatible components A and B undergo a reversible chemical reaction to form a growing polymer chain, C, which in turn phase segregates from the parent species. The model will be based on a modified Flory-Huggins free energy for the ternary mixture. A kinetic rate equation will be included in the model for the degree of polymerization. Flows will be imposed and the effect of processing conditions on the reaction will be determined. This computational model is relevant to actual experimental systems. So it is also technologically relevant to optimizing the design and implementation of an important class of polymerization processes, namely, interfacial polymerization, where polymers are formed at the interfaces between A and B. This project integrates research and education and has the potential to enhance the efficiency of polymer production. Simulation tool codes will be made available to the broader materials research community. Using these simulations, researchers may be able to control or tailor the properties of the system. These simulation tools may reduce the lag time between concept and implementation and facilitate the design of efficient manufacturing processes for a broad class of polymeric materials. The simulations can also be implemented as an integral part of both undergraduate and graduate level classes. At the undergraduate level, these computer experiments would be supplemented by physical experiments that students perform as part of a laboratory course in polymer science. This approach can help train a generation of scientists to view simulation and experiment as complementary tools that can be used hand-in-hand to solve challenging problems. At the graduate level, the simulation tools provide an exciting and innovative means of introducing theoretical models of phase separation, hydrodynamic interactions, and polymerization kinetics. %%%This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational research to develop a simulation tool that enables scientists, engineers and students to: o Model reacting monomer mixtures where hydrodynamic interactions, polymerization processes, phase separation and imposed flows are simultaneously affecting the complex structure and kinetic behavior of the system o Design more efficient manufacturing processes for fabricating technologically important materials o Understand how computer modeling can be integrated with physical experiments to solve scientific problems. This project integrates research and education and has the potential to enhance the efficiency of polymer production. Simulation tool codes will be made available to the broader materials research community. Using these simulations, researchers may be able to control or tailor the properties of the system. These simulation tools may reduce the lag time between concept and implementation and facilitate the design of efficient manufacturing processes for a broad class of polymeric materials. The simulations can also be implemented as an integral part of both undergraduate and graduate level classes. At the undergraduate level, these computer experiments would be supplemented by physical experiments that students perform as part of a laboratory course in polymer science. This approach can help train a generation of scientists to view simulation and experiment as complementary tools that can be used hand-in-hand to solve challenging problems. At the graduate level, the simulation tools provide an exciting and innovative means of introducing theoretical models of phase separation, hydrodynamic interactions, and polymerization kinetics. ***