Rate Constants and Toxicity Estimation for the Computer Discovery of Byproducts Fate in Advanced Oxidation Systems

计算机发现高级氧化系统中副产物命运的速率常数和毒性估计

基本信息

  • 批准号:
    0854416
  • 负责人:
  • 金额:
    $ 39.9万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2009
  • 资助国家:
    美国
  • 起止时间:
    2009-09-01 至 2013-08-31
  • 项目状态:
    已结题

项目摘要

"This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5)."0854416CrittendenAdvanced oxidation processes (AOPs) have shown promise to destroy many of the emerging organic contaminants in water, and are being considered in potable water treatment, wastewater treatment, site remediation, and industrial applications. AOPs are mechanistically complex in nature and are difficult and expensive to study experimentally relative to the degradation kinetics and pathways of each contaminant and the fate of the intermediates and byproducts. With more than 90,000 organic chemicals produced annually, the increasing concerns about emerging contaminants make the need for an analytical computational tool more urgent. The principal objective of this project is to develop computational tool of predicting reaction pathways that are involved in the AOPs. The fundamental approach is to represent chemical molecules numerically and to enumerate the reaction possibilities using a numerical algorithm. Graph theory will be applied as a basic methodology for species formation and reaction generation. The reactants and reaction types are expressed by a two dimensional matrix called the bond and electron matrix. Manipulating the matrices of reactants and the products according to reaction rules generates the reaction pathway network. The risks of all the intermediates and byproducts will be screened. Quantum theory and quantitative structure-activity relationships (QSARs) will be applied to estimate the rate constants for the reaction pathway network. An algorithm will be developed to write and solve the ordinary differential equations that comprise the reaction pathway to predict the concentration time profile of each species. The model will be validated using several case studies that have been reported in the literature. A new ASU supercomputer facility will be used to aid in simulating reaction schemes, rate constants, and toxicity. The proposed project is a step towards building a comprehensive pathway generator. The ultimate goal of this effort would be to predict the fate of all byproducts that are formed in complex oxidation reaction systems. The broader impact of the generator includes: 1) providing a tool for better understanding of chemical reaction mechanisms that potentially could be extended to other systems; 2) predicting the formation of trace byproducts in chemical oxidation processes; 3) providing an excellent complementary tool for risk screening of all the byproducts, and helping select more environmentally-friendly oxidants and chemical treatment processes; 4) providing a comprehensive interdisciplinary teaching and training tool for students to study the chemical kinetics of processes that include the formation of intermediates; and, 5) providing chemical insight so that time consuming experimental mechanistic studies can be planned carefully. As part of this project, The PIs will develop course modules that will be able to provide chemical intuition for complex radical chemistry reactions.
“该奖项是根据 2009 年美国复苏和再投资法案(公共法 111-5)提供资金的。”0854416Crittenden 高级氧化工艺 (AOP) 已显示出消除水中许多新兴有机污染物的前景,并且正在考虑用于饮用水处理、废水处理、现场修复和工业应用。 AOP 本质上机制复杂,相对于每种污染物的降解动力学和途径以及中间体和副产物的命运,通过实验研究是困难且昂贵的。每年生产超过 90,000 种有机化学品,对新兴污染物的日益关注使得对分析计算工具的需求更加迫切。该项目的主要目标是开发预测 AOP 中涉及的反应途径的计算工具。基本方法是用数字表示化学分子并使用数值算法枚举反应的可能性。图论将用作物种形成和反应生成的基本方法。反应物和反应类型由称为键和电子矩阵的二维矩阵表示。根据反应规则操纵反应物和产物的矩阵生成反应路径网络。所有中间体和副产品的风险都会被筛查。量子理论和定量构效关系(QSAR)将用于估计反应路径网络的速率常数。将开发一种算法来编写和求解构成反应路径的常微分方程,以预测每个物质的浓度时间曲线。该模型将使用文献中报道的几个案例研究进行验证。新的 ASU 超级计算机设施将用于帮助模拟反应方案、速率常数和毒性。拟议的项目是朝着建立综合路径生成器迈出的一步。这项工作的最终目标是预测复杂氧化反应系统中形成的所有副产物的命运。生成器更广泛的影响包括:1)提供了一种工具,可以更好地理解化学反应机制,并有可能扩展到其他系统; 2)预测化学氧化过程中痕量副产物的形成; 3)为所有副产物的风险筛查提供优秀的补充工具,帮助选择更环保的氧化剂和化学处理工艺; 4)为学生提供全面的跨学科教学和培训工具,以研究包括中间体形成在内的过程的化学动力学; 5)提供化学见解,以便可以仔细计划耗时的实验机制研究。作为该项目的一部分,PI 将开发课程模块,为复杂的自由基化学反应提供化学直觉。

项目成果

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John Crittenden其他文献

Performance of Modified LaxSr1-xMnO3 Perovskite Catalysts for NH3 Oxidation: TPD, DFT, and Kinetic Studies
改性 LaxSr1-xMnO3 钙钛矿催化剂的 NH3 氧化性能:TPD、DFT 和动力学研究
  • DOI:
    10.1021/acs.est.8b01352
  • 发表时间:
    2018
  • 期刊:
  • 影响因子:
    11.4
  • 作者:
    Wang Dong;Peng Yue;Yang Qilei;Xiong Shangchao;Li Junhua;John Crittenden
  • 通讯作者:
    John Crittenden
Tandem photocatalysis of nitrate to nitrogen on Cu@CN/TiOsubx/sub S-scheme heterojunction
在Cu@CN/TiOₓ S型异质结上光催化串联将硝酸盐转化为氮气
  • DOI:
    10.1016/j.seppur.2024.127686
  • 发表时间:
    2024-11-25
  • 期刊:
  • 影响因子:
    9.000
  • 作者:
    Yuanzheng Zhang;Chao Liang;Kaihang Zhang;Yuxin Zeng;Yufei Zhou;Xiaoxia Zhang;Lifeng Yin;John Crittenden;Junfeng Niu
  • 通讯作者:
    Junfeng Niu
g-Csub3/subNsub4/sub doping TiOsub2/sub recovered from spent catalyst for Hsub2/sub evolution from water
从废催化剂中回收的 g-C3N4 掺杂 TiO2 用于水分解制氢
  • DOI:
    10.1016/j.ijhydene.2023.01.296
  • 发表时间:
    2023-06-05
  • 期刊:
  • 影响因子:
    8.300
  • 作者:
    Xiaoqing Jing;Yan Zhang;Weiting Yang;Qing Liu;Huaqing Zhao;Hongbo Xie;Wenqi Wang;Mingzhi Zhang;Haita Lu;Stephen Nyabire Akanyange;Xiutong Wang;John Crittenden;Xianjun Lyu;Hui Chang
  • 通讯作者:
    Hui Chang
Photodegradation behavior and mechanism of dibutyl phthalate in water under flood discharge atomization
溢流雾化水中邻苯二甲酸二丁酯的光降解行为及机理
  • DOI:
    10.1016/j.scitotenv.2023.161822
  • 发表时间:
  • 期刊:
  • 影响因子:
    9.8
  • 作者:
    Li Lin;Sheng Zhang;Lei Dong;Yueqi Cao;Wei Zhang;Xiong Pan;Yi Li;Chi Zhang;Jingxiang Tao;Di Jia;John Crittenden
  • 通讯作者:
    John Crittenden
KW-GO, a graphene-like carbon extracted from kitchen waste (KW) advances the hydrogen production of Vsub2/subOsub5/sub
  • DOI:
    10.1016/j.ijhydene.2021.11.093
  • 发表时间:
    2022-01-22
  • 期刊:
  • 影响因子:
    8.300
  • 作者:
    Xiaohan Zhao;Huaqing Zhao;Yan Zhang;Xianjun Lyu;Stephen Nyabire Akanyange;Cosmos Anning;John Crittenden;Xue Li
  • 通讯作者:
    Xue Li

John Crittenden的其他文献

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{{ truncateString('John Crittenden', 18)}}的其他基金

EAGER: SSDIM: Superimposed Simulations: Fast Generation of Synthetic Data of Interdependent Critical Infrastructures
EAGER:SSDIM:叠加模拟:快速生成相互依赖的关键基础设施的综合数据
  • 批准号:
    1745580
  • 财政年份:
    2017
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Standard Grant
RIPS Type 2: Participatory Modeling of Complex Urban Infrastructure Systems (Model Urban SysTems)
RIPS 类型 2:复杂城市基础设施系统的参与式建模(模型城市系统)
  • 批准号:
    1441208
  • 财政年份:
    2014
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Standard Grant
Symposium on Resilience and Sustainability
韧性和可持续性研讨会
  • 批准号:
    1247729
  • 财政年份:
    2012
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Standard Grant
NSF EFRI-RESIN: Sustainable Infrastructures for Energy and Water Supply (SINEWS)
NSF EFRI-RESIN:能源和供水可持续基础设施 (SINEWS)
  • 批准号:
    0836046
  • 财政年份:
    2008
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Standard Grant
BE MUSES:Decision Support for Urban Development: Air Quality, Social Justice, Material, and Energy and the Impact of Social Decision Making
BE MUSES:城市发展的决策支持:空气质量、社会正义、材料和能源以及社会决策的影响
  • 批准号:
    0438447
  • 财政年份:
    2004
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Standard Grant
NER: Design, Synthesis, and Characterization of Nanotube p-n Junction Photocatalyst for Destruction of Environmental Pollutants
NER:用于破坏环境污染物的纳米管 p-n 结光催化剂的设计、合成和表征
  • 批准号:
    0102983
  • 财政年份:
    2001
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Standard Grant
Removal of Organic Pollutants From Water Fixed-Bed Adsorption and Photocatalytic Regeneration of the Adsorbent
水固定床吸附去除有机污染物及吸附剂光催化再生
  • 批准号:
    9103307
  • 财政年份:
    1991
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Continuing Grant
Fixed-Bed Adsorption Modeling of Known and Unknown Components in a Complex Mixture
复杂混合物中已知和未知组分的固定床吸附建模
  • 批准号:
    8603615
  • 财政年份:
    1986
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Continuing Grant
Modeling the Fate of a Complex Mixture and Known Components in Fixed-Bed Adsorbers
对固定床吸附器中复杂混合物和已知组分的命运进行建模
  • 批准号:
    8300213
  • 财政年份:
    1983
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Continuing Grant
Mathematical Modeling of Fixed Bed Adsorption Systems For Water Treatment
水处理固定床吸附系统的数学模型
  • 批准号:
    7924589
  • 财政年份:
    1980
  • 资助金额:
    $ 39.9万
  • 项目类别:
    Continuing Grant

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Schubert Structure Constants via Kohnert Combinatorics
通过 Kohnert 组合学计算舒伯特结构常数
  • 批准号:
    2246785
  • 财政年份:
    2023
  • 资助金额:
    $ 39.9万
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Realization of a stand-alone power conversion system with a high-precision measurement mechanism and automatic adjustment of control constants
实现具有高精度测量机构和控制常数自动调整的独立电源转换系统
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A Unified Theory of Electronic Transition Rate Constants for High Throughput Materials Screening
高通量材料筛选的电子跃迁速率常数统一理论
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    2022
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Accelerating the development of novel clocks for measuring varying fundamental constants
加速开发用于测量不同基本常数的新型时钟
  • 批准号:
    ST/W006138/1
  • 财政年份:
    2022
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使用代数分析研究完整常数
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加速开发用于测量不同基本常数的新型时钟
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用于计算旋转振动谱和非弹性速率常数的新迭代、张量和配置方法
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Henry's law, hydrolysis rate, and octanol-water partitioning constants of PAN and PPN
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    Alexander Graham Bell Canada Graduate Scholarships - Master's
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物理常数有多恒定?
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    559127-2021
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