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; 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 1403423GREANEYTHIS项目将确定金属有机框架材料中的热传输机制，以及如何将过程与材料分子结构绑定。金属有机框架（MOF）是最近发现的一类材料，是人类已知的最多孔材料，因此，它们是为涉及涉及气体存储应用的关键能源应用而积极开发的。令人惊讶的是，在这些应用中，MOF的限制因素不是材料中的气体渗透率，而是可以去除热量的速度。 MOF是较差的热导体，其导热率与混凝土相似。该项目获得的知识将使这些重要应用的新MOF系统设计，并具有大大提高的导热率。这项研究将首次确定使用气体的加载MOF如何影响其导热率。除了气体存储应用之外，MOF的开放分子结构为工程外来的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用于外部调整导热率的机制。晶体管在1947年的发明使我们能够外部调节电导率，并导致现代计算和当今的信息时代。通过允许我们以全新的方式使用热量，找到外部调整导热率的方法可能会带来类似的变化。该项目具有两个技术目标：（1）对LADEN MOF的热传输进行科学和理论上的理解，以使LADEN MOF中的热传输能够为关键能源应用开发新材料。 （2）将计算方法应用于测试机制，以外部调整MOF的导热率，并确定MOF的热性能的变化是否可以用于化学识别。该研究将使用经典的分子动力学（MD）模拟来确定MOF的同核家族的热传输机制。同核系列具有系统变化的结构，因此一组模拟将揭示结构和热性能之间的关系。模拟还将确定框架变形和互穿的热性能的影响。该研究将通过计算瞬时热电流中的互相关来开发一种从平衡MD模拟中阐明热传输过程的新方法。 MD揭示的机械见解将在适用于其他大分子材料的热性质的新理论描述中进行编纂。