| 项目编号: | 1403423
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| 项目名称: | Engineering Smart Thermal Properties in Metal-Organic-Frameworks |
| 作者: | Peter Greaney
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| 承担单位: | Oregon State University
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| 批准年: | 2013
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| 开始日期: | 2014-09-01
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| 结束日期: | 2017-08-31
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| 资助金额: | USD296738
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| 资助来源: | US-NSF
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| 项目类别: | Standard Grant
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| 国家: | US
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| 语种: | 英语
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| 特色学科分类: | Engineering - Chemical, Bioengineering, Environmental, and Transport Systems
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| 英文关键词: | mof
; thermal conductivity
; thermal property
; metal-organic
; simulation
; metal-organic framework material
; mechanism
; research
; metal-organic framework
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| 英文摘要: | CBET 1403423
Greaney
This 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. |
| 资源类型: | 项目
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/95790
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| Appears in Collections: | 影响、适应和脆弱性
气候减缓与适应
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| Recommended Citation: | |
Peter Greaney. Engineering Smart Thermal Properties in Metal-Organic-Frameworks. 2013-01-01.
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