Thermal transport and rectification in molecules and nanoporous materials

内华达大学里诺分校的David Leitner获得了化学理论、模型和计算方法项目的奖项，用于研究在生物和技术中重要的分子系统中的热传输，包括用于小型集成电路的材料。该研究结合了包括材料科学、生物物理学和理论物理化学在内的一系列学科的原理，并汇集了科学家和工程师社区。首席研究员通过参与特柳赖德科学研究中心和与中学生的外展活动，参与向公众传播科学。本研究的重点是发展和应用理论和计算方法来研究纳米尺度上的热传递，这通常是由分子与其局部环境之间的界面介导的。该提案的一个目的是解决大分子内部和分子之间热导的计算。第二个主题是纳米多孔材料的热输运计算，特别是纳米多孔玻璃材料作为集成电路中高度电子绝缘的材料。该提案的第三个目标涉及计算大分子中能量传输的局部探针的响应时间，特别是蛋白质，肽和分子链。

David Leitner of the University of Nevada, Reno is supported by an award from the Chemical Theory, Models and Computational Methods program for the study of heat transport in molecular systems important in biology and technology, including materials adopted in small integrated circuits. The research combines principles developed in a range of disciplines, including materials science, biophysical and theoretical physical chemistry, and brings together communities of scientists and engineers. The principal investigator is involved in communicating science to the public through participation in the Telluride Science Research Center and in outreach activities with students in secondary school.This research centers on development and application of theoretical and computational approaches to study thermal transport on the nanoscale, which is often mediated by interfaces between molecules and their local environment. One aim of the proposal addresses the calculation of thermal conductance in and between large molecules. A second theme focuses on the computation of thermal transport in nanoporous materials, in particular nanoporous glassy materials adopted as highly electronically insulating materials in integrated circuits. A third aim of the proposal concerns the calculation of response times of local probes of energy transport in large molecules, in particular proteins, peptides and molecular chains.