Nanoengineered Materials: From Polymer Composites to Structured Adsorbents

该项目是匹兹堡大学和麻省理工学院的科学家合作开展的，旨在研究用于储氢的纳米复合材料、聚合物电池和吸附剂以及用于气体分离的分子筛的高效设计问题。该项目利用了一套全面的技术，从量子力学到粗粒度模型再到宏观有限元方法。包括碳纳米管在内的各种纳米粒子正在被研究。预测聚合物/纳米管复合材料的电气和机械性能的可能性将使设计出既具有优异强度又具有高导电性的材料成为可能。促进轻质聚合物电池发展的聚合物纳米复合材料也将作为这项研究的一部分进行研究。嵌入在聚合物基质中的金属氧化物的量子计算将与固体/两嵌段共聚物相互作用的粗粒度模型和有限元方法相结合，以预测得到的材料的形态和电子性质。同样的一般方案将适用于两嵌段共聚物和碳纳米管的混合物。这种结合的方法将允许从电子到宏观层面的下一代聚合物电池的设计。此外，正在开发“计算科学”的本科生课程和并行代码开发、计算方法和纳米材料建模的研究生课程。麻省理工学院计算材料科学中心也在发起一项全面的研究生级别的计算材料科学倡议。

This project is a collaborative effort between scientists at the University of Pittsburgh and MIT to investigate the problem of efficient design of nanocomposites, polymeric batteries, and adsorbents for hydrogen storage and molecular sieves for gas separations. The project takes advantage of a comprehensive suite for techniques, ranging from quantum mechanics to coarse-grained models to macroscopic finite element methods. A variety of nanoparticles including carbon nanotubes are being investigated. A possibility for prediction of electrical and mechanical properties of polymer/nanotube composites will allow the design of materials that exhibit both superior strength and high electrical conductivity.Polymer nanocomposites that facilitate the development of lightweight polymeric batteries will also be studied as part of this research. Quantum calculations of metal oxides embedded in a polymer matrix will be coupled with coarse-grained models of solid/diblock copolymer interactions and finite element methods to predict both the morphology and electronic properties of the resulting materials. This same general scheme will be applied to mixtures of diblock copolymers and carbon nanotubes. The combined approach will allow the design of next-generation of polymeric batteries from the electronic to the macroscopic levels.In addition, new courses at the undergraduate level in "Computational Science" and graduate level courses in parallel code development, computational methods, and modeling of nanostructred materials are being developed. The MIT Center for Computational Materials Science is also launching a comprehensive graduate-level initiative in Computational Materials Science.