Engineering Smart Thermal Properties in Metal-Organic-Frameworks

金属有机框架中的工程智能热性能

• 批准号: 1403423
• 负责人: Peter Greaney
• 金额: $ 29.67万
• 依托单位: Oregon State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1403423&HistoricalAwards=false
• 关键词: Engineering; Smart; Thermal; Properties; Metal

CBET 1403423GreaneyThis project will determine mechanisms of heat transport in metal-organic framework materials and how the processes are tied to the materials molecular architecture. Metal-organic frameworks (MOFs) are a recently discovered class of materials that are the most porous materials known to humanity and as such they are being aggressively developed for key energy applications involving gas storage applications such as adsorption refrigeration and vehicular hydrogen storage. Surprisingly the limiting factor for MOFs in these applications is not the rate of gas permeation into the materials but the speed with which heat can be removed. MOFs are poor thermal conductors with a thermal conductivity that is similar to concrete. The knowledge gained in this project will enable the systematic design of new MOFs for these important applications with greatly improved thermal conductivity. The research will, for the first time, determine how loading MOFs with gas affects their thermal conductivity. Beyond gas storage applications, the open molecular structure of MOFs provides a number of exciting avenues for engineering exotic thermal properties. In particular this work will test mechanisms for externally tuning the thermal conductivity. The invention of the transistor in 1947 gave us ability to externally tune electrical conductivity and led to modern computing and today's information age. Finding ways to externally tune thermal conductivity could bring about a similarly dramatic change by allowing us to use heat in entirely new ways.The project has two technical objectives: (1) Advance scientific and theoretical understanding of heat transport in gas laden MOFs to enable the development of new materials for key energy applications. (2) Apply computational methods to test mechanisms for externally tuning the thermal conductivity of MOFs and determine if changes in thermal properties of MOFs could be used for chemical recognition. The research will use classical molecular dynamics (MD) simulations to determine thermal transport mechanisms across the isoreticular family of MOFs. The isoreticular series have systematically varying structures so that taken together the battery of simulations will reveal relationships between structure and thermal properties. Simulations will also determine the effects on thermal properties from deformation and interpenetration of frameworks. The research will develop a new approach for elucidating thermal transport processes from equilibrium MD simulations by computing cross-correlations in the instantaneous heat current. The mechanistic insights revealed by MD will be codified in new theoretical descriptions of thermal properties that will be applicable to other macromolecular materials.

CBET 1403423Greaney该项目将确定金属有机框架材料中的热传输机制以及这些过程如何与材料分子结构联系在一起。金属有机框架（M0F）是最近发现的一类材料，其是人类已知的最多孔的材料，因此它们正被积极开发用于涉及气体储存应用的关键能源应用，例如吸附制冷和车辆储氢。令人惊讶的是，在这些应用中，MOF的限制因素不是气体渗透到材料中的速率，而是可以移除热量的速度。MOF是导热性差的热导体，其导热性与混凝土相似。在这个项目中获得的知识将使这些重要应用的新的MOFs的系统设计，大大提高了热导率。这项研究将首次确定MOFs装载气体如何影响其热导率。除了气体存储应用之外，MOFs的开放分子结构为工程化外来热性能提供了许多令人兴奋的途径。特别是这项工作将测试机制，外部调整的热导率。1947年晶体管的发明使我们能够从外部调节电导率，并导致了现代计算和今天的信息时代。该项目有两个技术目标：（1）推进对含气MOFs中热传输的科学和理论理解，以开发用于关键能源应用的新材料。(2)将计算方法应用于测试用于外部调整MOFs热导率的机制，并确定MOFs热性质的变化是否可用于化学识别。该研究将使用经典的分子动力学（MD）模拟来确定整个等网格MOFs家族的热传输机制。的isoreticular系列有系统地变化的结构，使电池的模拟一起将揭示结构和热性能之间的关系。模拟还将确定框架的变形和相互渗透对热性能的影响。这项研究将开发一种新的方法来阐明热输运过程的平衡MD模拟计算在瞬时热流的互相关。MD揭示的机理见解将被编入适用于其他高分子材料的热性能的新理论描述中。