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Collaborative Research: Development and Application of a Molecular and Process Design Framework for the Separation of Hydrofluorocarbon Mixtures

合作研究：氢氟碳化合物混合物分离的分子和工艺设计框架的开发和应用

基本信息

批准号：
1917480
负责人：
Mark Shiflett
金额：
$ 29.97万
依托单位：
University of Kansas Center for Research Inc
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2019
资助国家：
美国
起止时间：
2019-09-01 至 2024-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1917480&HistoricalAwards=false
关键词：
Collaborative Research Development Application Molecular

项目摘要

Refrigerators and heat pumps use a substance called a refrigerant to move heat between two spaces. Prior to the late 1980s, refrigerants often contained chlorfluorocarbons, but these materials were phased out because of their high ozone depletion potential. Mixtures of hydrofluorocarbons appeared on the market as replacement refrigerants. Hydrofluorocarbons (HFC) do not deplete the Earth's ozone layer, but they to do tend to trap greenhouse gases in the atmosphere, measured as global warming potential, prompting a concerted effort to phase out the use of high global warming potential HFCs. The phase out of these materials is complicated by the fact that there are thousands of tons of refrigerant mixtures that contain both low and high global warming potential compounds, and there is no viable method for separating and reclaiming the components. The separation of low and high global warming HFCs is complex because they are azeotropic or near-azeotropic materials, meaning they are chemically similar and behave like a single (pure) fluid. The goal of the project is to develop tools and processes that enable the separation of high and low global warming potential HFCs, allowing the recovery and reuse of the low global warming potential HFCs. To accomplish this goal, an integrated molecular and chemical process design framework will be developed to engineer novel ionic liquid-based HFC separation technologies. The approach will unify "top-down" computer-aided molecular design with "bottom-up" experimentally-driven approaches to more efficiently identify new separation agents for HFC azeotropic mixtures. The engineering framework will be widely applicable to other chemical separation processes, including that of next-generation refrigerants such as hydrofluoro-olefins and hydrochlorofluoro-olefins. The physical property data and computational tools will be disseminated through national data repositories and open source agreements, respectively. The project also provides experiential training opportunities for two graduate students who will interface with industrial partners. It is hypothesized that ionic liquids can be designed to achieve unprecedented separation efficiency for azeotropic HFC mixtures. However, there are millions of potential ionic liquids, making a trial-and-error search infeasible. The overall goals of this project are: i) to establish a unified framework for ionic liquid molecular design and separation process configuration optimization and ii) to engineer new technologies to enable recycling of HFC refrigerants. The collaborative project integrates state-of-the-art methods in pure and mixed gas solubility measurements, high throughput molecular simulations, and superstructure optimization into a single, unified framework. Both experimental physical property measurements and laboratory-scale demonstrations will be used to validate the multiscale computational models. The proposed framework offers a systematic approach to rapidly engineer ionic liquid solvent and separation processes. The framework is general purpose and has the potential to enable dramatically faster discovery of novel separation solvents and systems well beyond the HFC domain.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

冰箱和热泵使用一种叫做制冷剂的物质在两个空间之间传递热量。在20世纪80年代末之前，制冷剂通常含有氯氟化碳，但由于这些材料极有可能消耗臭氧，因此已逐步淘汰。市场上出现了氢氟碳化合物混合物作为替代制冷剂。氢氟碳化合物（HFC）不会消耗地球的臭氧层，但它们确实倾向于将温室气体困在大气中，以全球变暖潜势来衡量，这促使人们共同努力逐步淘汰使用高全球变暖潜势的氢氟碳化合物。这些材料的逐步淘汰是复杂的，因为有成千上万吨的制冷剂混合物含有低和高全球变暖潜能值的化合物，而且没有可行的方法来分离和回收这些成分。低全球变暖氢氟碳化物和高全球变暖氢氟碳化物的分离是复杂的，因为它们是共沸或近共沸材料，这意味着它们的化学性质相似，行为像单一（纯）流体。该项目的目标是开发能够分离高、低全球变暖潜势氢氟碳化物的工具和流程，从而使低全球变暖潜势氢氟碳化物得以回收和再利用。为了实现这一目标，将开发一个集成的分子和化学过程设计框架来设计新型离子液体基HFC分离技术。该方法将“自上而下”的计算机辅助分子设计与“自下而上”的实验驱动方法相结合，从而更有效地识别HFC共沸混合物的新分离剂。该工程框架将广泛适用于其他化学分离过程，包括下一代制冷剂，如氢氟烯烃和氢氯氟烯烃。实物财产数据和计算工具将分别通过国家数据存储库和开源协议传播。该项目还为两名研究生提供了体验式培训机会，他们将与工业合作伙伴接触。假设离子液体的设计可以达到前所未有的共沸氢氟烃混合物的分离效率。然而，有数百万种潜在的离子液体，使得试错搜索不可行。本项目的总体目标是：1)建立离子液体分子设计和分离工艺配置优化的统一框架；2)设计HFC制冷剂循环利用的新技术。该合作项目将纯气体和混合气体溶解度测量、高通量分子模拟和上层结构优化等最先进的方法集成到一个统一的框架中。实验物理性质测量和实验室规模的演示将用于验证多尺度计算模型。提出的框架提供了一个系统的方法来快速工程离子液体溶剂和分离过程。该框架是通用的，并且有可能大大加快发现新型分离溶剂和系统，远远超出HFC领域。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（6）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Phase Equilibria and Diffusivities of HFC-32 and HFC-125 in Ionic Liquids for the Separation of R-410A

用于分离 R-410A 的离子液体中 HFC-32 和 HFC-125 的相平衡和扩散率

DOI：
10.1021/acssuschemeng.1c06252
发表时间：
2022
期刊：
ACS Sustainable Chemistry & Engineering
影响因子：
8.4
作者：
Baca, Kalin R.;Olsen, Greta M.;Matamoros Valenciano, Lucia;Bennett, Madelyn G.;Haggard, Dorothy M.;Befort, Bridgette J.;Garciadiego, Alejandro;Dowling, Alexander W.;Maginn, Edward J.;Shiflett, Mark B.
通讯作者：
Shiflett, Mark B.

First Measurements for the Simultaneous Sorption of Difluoromethane and Pentafluoroethane Mixtures in Ionic liquids Using the Integral Mass Balance Method

使用积分质量平衡法首次测量离子液体中二氟甲烷和五氟乙烷混合物的同时吸附

DOI：
10.1021/acs.iecr.2c00497
发表时间：
2022
期刊：
Industrial & Engineering Chemistry Research
影响因子：
4.2
作者：
Baca, Kalin R.;Broom, Darren P.;Roper, Mark G.;Benham, Michael J.;Shiflett, Mark B.
通讯作者：
Shiflett, Mark B.

Phase Equilibria, Diffusivities, and Equation of State Modeling of HFC-32 and HFC-125 in Imidazolium-Based Ionic Liquids for the Separation of R-410A

DOI：
10.1021/acs.iecr.0c02820
发表时间：
2020-09
期刊：
Industrial & Engineering Chemistry Research
影响因子：
4.2
作者：
A. Morais;Abby N. Harders;Kalin R. Baca;Greta M. Olsen;Bridgette J. Befort;A. Dowling;E. Maginn;M. Shiflett
通讯作者：
A. Morais;Abby N. Harders;Kalin R. Baca;Greta M. Olsen;Bridgette J. Befort;A. Dowling;E. Maginn;M. Shiflett

Process Designs for Separating R-410A, R-404A, and R-407C Using Extractive Distillation and Ionic Liquid Entrainers