RAPID: Computation of accurate binding energies of emerging organic contaminants on environmental and infrastructural interfaces

RAPID：准确计算新兴有机污染物在环境和基础设施界面上的结合能

• 批准号: 1435289
• 负责人: William Alexander
• 金额: $ 4.99万
• 依托单位: University of Memphis
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-04-01 至 2016-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1435289&HistoricalAwards=false
• 关键词: RAPID; Computation; accurate; binding; energies

Alexander1435289On January 9, 2014, Freedom Industries in Charleston, West Virginia accidentally discharged approximately 10,000 gallons of chemicals, including 4-methylcyclohexanemethanol (MCHM), from their storage tanks, an unknown portion of which then flowed into the Elk River. On Tuesday, January 21, it was disclosed that about 7.3 % glycol ether (known a PPh; propylene glycol phenyl ether) was in the "leaked fluids," as well. Before anyone was notified of the chemical spill, it was at the intake of the main water source for West Virginia American Water in Charleston. After discovering the contamination, the State issued "A Do Not Use Order" for 300,000 people in 9 counties of West Virginia. A "Do Not Use Order" means not to drink the water, and not to use the water for bathing or showering, cooking or clothes washing! Essentially, all that the water is good for is flushing the toilet. Over the next two weeks, residents of the affected areas were presented with conflicting orders and large gaps in information by the State government, The Department of Environmental Protection, West Virginia American Water, and Freedom Industries.This proposed project aims to investigate quantum chemical computational methods to provide binding energies of all the major crude MCHM and PPh ( a chemical that was not disclosed as present in the spill until 1.5 weeks after the chemical release) components with simple models of polymer surfaces used in domestic water systems (i.e. PVC and PE), environmental interfaces prevalent in silts and clays (i.e. silicates and carbonates), and materials used within water processing filtration (silica and carbon). With the high-performance computing resources available to our Nation, high-accuracy information about specific binding behavior of emerging contaminants can be obtained essentially on-demand. The only requirement is a well-validated model and knowledge of the particular calculations needed to obtain this information. Our goal is to build these models.We will:1) Build and test useful chemical models of silica, calcite, polymer clusters, activated charcoal, and/or other relevant surfaces where the released compounds may adsorb;2) Determine binding energies of previously established organic contaminants (to calibrate our models with extant experimental data) and crude MCHM and PPh with the surface models;3) Investigate and identify faster and cheaper computational methods which give acceptable accuracy when compared to calibrated data;4) Examine the importance of treating solvation and conformational complexity on the accuracy of binding energy calculations.This RAPID grant will lay the foundation for development of models for accurate and predictive determination of binding energies of future emerging contaminants with surfaces of environmental and infrastructural importance. Our methods will be made available to the public domain and will allow emergency responders to obtain on-demand and on-the-fly estimates of the behavior of these contaminants and can help direct remediation or prevention strategies on the ground in a timely manner in future incidents.

亚历山大1435289 2014年1月9日，西弗吉尼亚州查尔斯顿的自由工业公司从其储罐中意外排放了大约10,000加仑的化学品，其中包括4-甲基环己烷甲醇（MCHM），其中一部分流入麋鹿河。 1月21日，星期二，据披露，大约7.3%的乙二醇醚（已知的PPh;丙二醇苯基醚）也在“泄漏的流体”中。 在任何人被通知化学品泄漏之前，它是在查尔斯顿西弗吉尼亚美国水的主要水源的取水口。 在发现污染后，该州向西弗吉尼亚州9个县的30万人发出了“禁止使用令”。 “禁止使用令”是指禁止饮用这些水，禁止将这些水用于洗澡、淋浴、做饭或洗衣服！ 基本上，所有的水是好的是冲厕所。 在接下来的两周里，受影响地区的居民收到了州政府、环境保护部、西弗吉尼亚州美国水务公司、本项目旨在研究量子化学计算方法，以提供所有主要粗MCHM和PPh的结合能（一种化学品，直到化学品泄漏后1.5周才被披露存在于泄漏中）家用水系统中使用的具有简单模型聚合物表面的组件这些材料包括：聚氯乙烯（PVC）和聚乙烯（PE）、淤泥和粘土中普遍存在的环境界面（即硅酸盐和碳酸盐）以及水处理过滤中使用的材料（二氧化硅和碳）。随着高性能的计算资源提供给我们的国家，高精度的信息特定的结合行为的新兴污染物可以获得基本上按需。唯一的要求是一个经过充分验证的模型和获得此信息所需的特定计算知识。我们的目标是建立这些模型。我们将：1）建立和测试二氧化硅，方解石，聚合物簇，活性炭和/或其他相关表面的释放的化合物可能吸附的化学模型;2）确定先前建立的有机污染物的结合能（用现有的实验数据校准我们的模型）和粗糙的MCHM和PPh表面模型; 3）研究和确定更快、更便宜的计算方法，与校准数据相比，这些方法提供了可接受的精度; 4）研究溶剂化和构象复杂性对结合能计算准确性的重要性。这笔RAPID拨款将为开发模型奠定基础，以便准确和预测未来出现的污染物与环境和基础设施重要表面的结合能。我们的方法将提供给公共领域，并将允许应急响应人员获得对这些污染物行为的按需和即时估计，并有助于在未来的事件中及时指导现场的补救或预防策略。