| 项目编号: | 1604375
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| 项目名称: | Identifying and Utilizing Upper Bounds for Diffusion-based Separations using Metal Organic Frameworks |
| 作者: | David Sholl
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| 承担单位: | Georgia Tech Research Corporation
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| 批准年: | 2016
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| 开始日期: | 2016-08-15
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| 结束日期: | 2019-07-31
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| 资助金额: | 306042
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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: | membrane
; mof
; separation
; membrane-based separation
; upper bounds
; metal organic frameworksbulk chemical separation
; diffusion-based separation
; upper bound
; conventional separation
; metal-organic framework
; large-volume chemical separation
; gas separation
; commercial gas separation application
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| 英文摘要: | Proposal Number: 1604375, PI: Sholl, David
Title: Identifying and Utilizing Upper Bounds for Diffusion-based Separations using Metal Organic Frameworks
Bulk chemical separations are vital to the world-wide chemicals and fuels industries. Because these separations are largely performed with thermally-driven methods (e.g. distillation), they consume vast amounts of energy. Membrane-based separations offer a powerful alternative to conventional separations for a range of large-volume chemical separations. Commercial gas separations applications of membranes are dominated by polymeric membranes, but these membranes are limited by a fundamental trade-off between selectivity and throughput. Considerable progress has been made in recent years in making membranes from porous materials including metal-organic frameworks (MOFs). The crystalline nature of MOFs means that the fundamental tradeoff that exists for polymeric membranes can in principle be overcome. It seems likely, however, that other physical phenomena will place bounds on the ultimate performance that is possible with MOF membranes. This project will use a combination of atomically-detailed modeling and experiments to establish upper bounds on the performance of MOFs as membranes for gas separations. This work will be critical in guiding the development of these membranes for key industrial applications.
The project will focus on small pore MOFs such as zeolitic imidazolate frameworks (ZIFs) and hybrid ZIFs in which separations can be achieved by both adsorption and diffusion selectivity. The work will build upon recent work by the PIs that demonstrates the ability to predict molecular diffusivities in materials of this kind using molecular simulations. These calculations rely on free energy sampling techniques, since the diffusion of species that is of practical interest occurs far too slowly for direct molecular dynamics simulations to be used. It is also vital that the models accounting for all degrees of freedom in the adsorbent framework be used to accurately describe slowly diffusing species. Detailed molecular simulations will be performed for a series of small pore MOFs that have been selected to explore hypotheses about the existence of upper bound relationships for molecular diffusion in MOFs. Simulations will be tested and validated using direct experimental measurements of diffusion in selected materials. |
| 资源类型: | 项目
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/91452
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| Appears in Collections: | 全球变化的国际研究计划
科学计划与规划
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| Recommended Citation: | |
David Sholl. Identifying and Utilizing Upper Bounds for Diffusion-based Separations using Metal Organic Frameworks. 2016-01-01.
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