| 项目编号: | 1703334
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| 项目名称: | Collaborative Research: Experimental and computational methods to study chemical transformations of solid xylose into useful compounds |
| 作者: | Paul Dauenhauer
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| 承担单位: | University of Minnesota-Twin Cities
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| 批准年: | 2017
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| 开始日期: | 2017-09-01
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| 结束日期: | 2020-08-31
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| 资助金额: | 224999
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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: | research
; metadynamic method
; fuel
; collaborative research study
; project
; fundamental research project
; edge method
; undergraduate researcher
; chemical
; theoretical method
; small molecule compound
; biomass transformation
; research project
; collaborative project mechanism
; chemical transformation
|
| 英文摘要: | The long-term security of our economy requires a portfolio of domestic feedstocks to produce fuels and chemicals. Biomass is a promising choice; however, conversion technologies that are reliable, reproducible and economical have yet to come to market. Because of its low cost and versatility, biomass fast pyrolysis technology is an ideal choice for producing a renewable stream of fuels and chemicals. One issue with this technology that limits its implementation is that the underlying physical and chemical properties of the biomass transformations remain largely unknown. This project is a collaborative research study involving engineering groups at the Universities of Minnesota and Washington. In parallel, the teams are carrying out a detailed fundamental investigation using experimental (Minnesota) and computational (Washington) methods. The research has the overall goal of determining the mechanism of the chemical transformation of xylan, a major constituent of renewable biomass, into small molecule compounds that are precursors for fuels and chemicals. The research will also benefit other high temperature conversions of similar feedstocks to form a wide product slate. The educational benefits of this project are impacting graduate and undergraduate researchers. The collaborative project mechanism is an ideal way to enrich the training of students who specialize in experimental or theoretical methods through regular interactions and joint publication of research. The outcomes of this research project will also enrich chemical engineering coursework by the addition of real world problems and mini-projects stemming from the research results.
The objective of this fundamental research project is to elucidate all of the key pyrolysis reaction pathways in the evolution of xylan, a biopolymer, to products. The experimental effort is based a new technique called PHASR (Pulsed heated analysis of solid reactions), that is capable of measuring rates of conversion in a regime totally free from transport limitations. The simulations and modeling combine graph theory, ab initio dynamics with the metadynamics method, and kinetic Monte Carlo modeling. The team is first investigating the physics of forming a liquid intermediate phase and the properties of the liquid intermediate with experiments and simulations. After determining the structure and dynamics of the transient intermediate, the project will focus on the kinetics and mechanism of biomass conversion. Detailed PHASR analysis is combined with graph theory to determine suggestions for how intermediate and final small molecule products are formed. Building on this, ab initio molecular dynamics (MD) and cutting edge methods developed by the researchers are used to discover individual reaction pathways and characterize their rates. The final step combines the experiments and new mechanistic insights to build a detailed overall model capable of describing both the overall physics and chemistry of this process. |
| 资源类型: | 项目
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/88929
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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: | |
Paul Dauenhauer. Collaborative Research: Experimental and computational methods to study chemical transformations of solid xylose into useful compounds. 2017-01-01.
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