Thermal transport and rectification in molecules and nanoporous materials

内华达大学雷诺分校的大卫·莱特纳获得了化学理论、模型和计算方法计划颁发的奖项，该奖项旨在研究生物和技术中重要的分子系统中的热传输，包括小型集成电路中采用的材料。这项研究结合了材料科学、生物物理学和理论物理化学等一系列学科中制定的原理，并将科学家和工程师社区聚集在一起。首席研究人员通过参加碲科学研究中心和与中学生的外联活动向公众传播科学。这项研究的重点是开发和应用理论和计算方法来研究纳米尺度上的热传输，这通常是通过分子与其局部环境之间的界面来调节的。该提案的一个目标是计算大分子内部和大分子之间的热导。第二个主题集中在纳米多孔材料中热输运的计算，特别是在集成电路中用作高度电子绝缘材料的纳米多孔玻璃材料。该提案的第三个目标涉及计算大分子，特别是蛋白质、多肽和分子链中能量传输的局部探测器的响应时间。

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.