Fundamental Studies on Transport of Ions and Large Penetrants Through Structured Polymer Matrices

通过结构化聚合物基质传输离子和大渗透剂的基础研究

• 批准号: 1306844
• 负责人: Venkat Ganesan
• 金额: $ 30万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1306844&HistoricalAwards=false
• 关键词: Fundamental; Studies; Transport; Ions; Large

Technical SummaryThis award supports theoretical research and education on polymeric membranes possessing both enhanced mechanical and electrochemical properties. Recent experiments aiming to develop polymeric membranes with these properties explore a variety of strategies, including cross-linking of the conductive homopolymers, use of inorganic fillers to create polymer nanocomposite membranes, and using diblock copolymers in which a mechanically strong block complements the conducting phase. While mechanical properties can be enhanced by such means, intriguing observations have also been noted in the dependencies of transport properties upon the physicochemical parameters that characterize these modified polymer membranes.Motivated to understand the transport properties, the PI plans to study the physics of diffusion processes involving ions and large molecule penetrants in two broad classes of systems: (i) Polymer membranes containing nanoparticulate fillers: the PI aims to use a hybrid simulation approach combining atomistic level molecular dynamics with a coarse-grained kinetic Monte Carlo approach to probe the mechanistic origins of the behavior of the conductivity of polymer nanocomposite membranes. The PI will use such a simulation approach to interrogate the filler-induced modifications to the ion motion, complexation and polymer motion, and to unravel the roles of the polymer-filler interactions and particle concentrations; (ii) Nanostructured/self-assembled block copolymer membranes: The PI plans to use a coarse-grained bond fluctuation Monte Carlo simulation approach to probe the mechanistic underpinnings of the behavior of the conductivity and transport properties of block copolymer membranes. In particular, the PI proposes to use simulations within the context of a non-charged, selective solvent representation of the ion to unravel the interplay between ion motion, polymer dynamics, the morphology of self-assembly, and composition fluctuations upon the macroscopic transport properties of the membrane. This research is expected to result in a better understanding of the mechanisms underlying ion and large molecule penetrant diffusion in such structured and inhomogeneous polymeric matrices. Advances in computational approaches and theoretical models for studying ionic and penetrant transport using atomistic and coarse-grained simulations will be made in the course of this project. Resulting methods may also have applications to fuel cells and water purification membranes.The educational broader impacts are integrated with research aims, and include opportunities for undergraduate researchers to participate in this project with an aim to include students from community colleges. An international workshop devoted to fundamental aspects of coarse-graining the equilibrium and dynamical aspects of soft-matter systems will also be organized.Non-Technical SummaryThis award supports theoretical research and education that can contribute to developing improved batteries and fuel cells. Electrochemical devices such as batteries and fuel cells have recently become popular in the quest for clean and sustainable energy sources. Many present-day batteries involve the presence of a liquid electrolyte which serves to conduct ions between the positively charged terminal and the negatively charged terminal. However, the presence of this liquid component leads to potential safety issues. To enhance safety, researchers seek to develop conducting media, electrolytes, which are non-flammable but still ensure efficient operation of the batteries. In this context, plastics have emerged as potential candidates. However, it remains a challenge to design plastic materials that are strong enough and have properties that lead to efficient battery operation.The PI will develop computer-based tools to investigate new classes of polymeric materials which have been demonstrated to possess properties desirable for batteries. The computer-based tools will provide means to interrogate the operation of the polymeric materials and thereby suggest directions for designing new materials with better and improved properties. The tools developed in this project are can be adapted to study other renewable energy options such as fuel cells and the operation of water purification membranes. This project will create new research opportunities for both undergraduate and graduate students to study the newly emerging classes of materials and thereby suggest strategies for improving their properties. Moreover, new courses and demonstration modules will be designed to educate students and the public on the principles underlying devices such as fuel cells, batteries, and solar cells.

技术摘要这一奖项支持具有增强机械和电化学特性的聚合膜的理论研究和教育。旨在开发具有这些特性的聚合物膜的最新实验探讨了各种策略，包括传导性均聚物的交联，使用无机填充剂来创建聚合物纳米复合膜，并使用双膜共聚物使用二孔共聚物，在此中，机械地构成了强大的块。虽然可以通过这种方式来增强机械性能，但在传输属性的依赖性中也注意到了有趣的观察结果，这些特性对这些修饰的聚合物膜的特征的物理化学参数也有所了解。动机以了解传输特性，以了解涉及离子和大型分层系统的扩散过程的PI计划（纳米核心填充剂：PI旨在使用混合模拟方法，将原子水平分子动力学与粗粒度动力学蒙特卡洛方法相结合，以探测聚合物纳米复合材料的电导率行为的机械起源。 PI将使用这种模拟方法来询问填充物对离子运动，络合和聚合物运动的修饰，并揭示聚合物填充剂相互作用和颗粒浓度的作用； （ii）纳米结构/自组装块共聚物膜：PI计划使用粗粒键波动的蒙特卡洛模拟方法来探测块共聚物膜的电导率和传输性能的机械基础。 特别是，PI提议在离子的非电荷，选择性溶剂表示的背景下使用模拟，以揭示离子运动，聚合物动力学，自组装的形态以及对膜的宏观运输特性上的组成波动之间的相互作用。 预计这项研究将更好地了解这种结构化和不均匀聚合物矩阵中的离子和大分子渗透剂扩散。在本项目的过程中，将进行计算方法和理论模型，用于研究原子和粗粒模拟的离子和渗透传输的理论模型。最终的方法也可能在燃料电池和水净化膜上有应用。教育更广泛的影响与研究目标融为一体，并为本科研究人员提供了参加该项目的机会，目的是包括社区大学的学生。一项致力于粗糙元素的基本方面的国际研讨会也将组织软性系统的平衡和动力学方面。Non-Technical摘要这一奖项支持理论研究和教育，这可以有助于开发改进的电池和燃料电池。电池和燃料电池等电化学设备最近在寻求清洁和可持续的能源方面变得流行。许多当今的电池涉及存在液体电解质，该电解质可以在带正电荷的端子和带负电荷的端子之间进行离子。但是，这种液体成分的存在导致潜在的安全问题。为了提高安全性，研究人员试图开发导电媒体，电解质，这些电解质是不可易能的，但仍能确保电池的有效运行。在这种情况下，塑料已成为潜在的候选者。但是，要设计足够强大并具有导致电池运行的塑料材料仍然是一个挑战。PI将开发基于计算机的工具来研究新的聚合物材料，这些材料已被证明具有对电池所需的特性。基于计算机的工具将提供询问聚合物材料运行的手段，从而提出了设计具有更好和改进特性的新材料的说明。该项目中开发的工具可以适应用于研究其他可再生能源选项，例如燃料电池和水纯化膜的运行。该项目将为本科生和研究生研究新兴材料类别，从而为改善其财产的策略创造新的研究机会。此外，新课程和示范模块将旨在教育学生和公众就燃料电池，电池和太阳能电池等设备的原理进行教育。