| 项目编号: | 1435926
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| 项目名称: | Coupling Experimental and Theoretical Molecular-Level Investigations to Visualize the Fate of Degradation of Organic Compounds in Aqueous Phase Advanced Oxidation Systems |
| 作者: | Daisuke Minakata
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| 承担单位: | Michigan Technological 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: | 2018-08-31
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| 资助金额: | USD330000
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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: | organic compound
; fate
; stable-byproduct
; agent-based model
; agent-based
; initial fate
; aqueous phase advanced oxidation systemsthe lack
; major degradation pathway
; peroxyl radical bimolecular decay
; unknown fate
; theoretical molecular-level investigation
; advanced oxidation
|
| 英文摘要: | 1435926
Minakata
Coupling Experimental and Theoretical Molecular-Level Investigations to Visualize the Fate of Degradation of Organic Compounds in Aqueous Phase Advanced Oxidation Systems
The lack of an overarching management plan combined with uncertainty about the adverse human health and ecological impacts of trace amounts of known and emerging organic compounds have raised public concerns about water. These issues also present major challenges to next generation water treatment utilities dealing with de facto and planned wastewater reuse. Advanced oxidation processes that produce highly reactive hydroxyl radicals are promising technologies to control trace amounts of organic compounds. Although the initial fate of hydroxyl radical induced reactions with diverse organic compounds have been studied, the mechanisms that produce intermediate radicals and stable-byproducts are not well understood. Significant barriers remain in our understanding of complex multi-channel elementary reaction pathways embedded in peroxyl radical bimolecular decay that produce identical intermediate-radicals and stable-byproducts. The model developed in the course of this research will give researchers and policy makers the ability to predict the likely chemical by-products and alternative options to provide least adverse impact on the general public who will directly consume this water or other ecological organisms who will be exposed indirectly.
The proposed study will integrate three thrusts to discover the currently unknown fate of the three major degradation pathways. First, we will perform pulse-photolysis kinetic measurement to determine the temperature-dependent overall reaction rate constants for multi-channel peroxyl radical reactions. We will also measure the resulting byproducts using a mass spectrometry. Second, we will employ quantum mechanical theoretical calculations to determine the elementary reaction pathways and associated reaction rate constants. Third, we will then combine our kinetic measurements with our theoretical calculations to develop an agent-based model that will enable us to visualize and predict the fate of organic compounds. With explicitly assigned reaction rules and molecular behavior embedded within a simulated reaction network, the resulting agent-based model will use software agents to represent radical species and organic compounds and then simulate their interactions to predict corresponding consequences (i.e., byproducts) over time and space. Finally, experimental observations will validate the outcomes from the agent-based model. |
| 资源类型: | 项目
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/95718
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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: | |
Daisuke Minakata. Coupling Experimental and Theoretical Molecular-Level Investigations to Visualize the Fate of Degradation of Organic Compounds in Aqueous Phase Advanced Oxidation Systems. 2013-01-01.
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