EAGER: COMPUTER AIDED MOLECULAR DESIGN (CAMD) FOR NEW ADSORBENTS FOR NORM REMOVAL FROM NATURAL GAS FRACKING PRODUCED WATER

渴望：计算机辅助分子设计 (CAMD) 用于新型吸附剂，用于从天然气压裂产生的水中去除标准

• 批准号: 1434964
• 负责人: Urmila Diwekar
• 金额: $ 13.53万
• 依托单位: Vishwamitra Research Institute
• 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: 2014-07-15 至 2015-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1434964&HistoricalAwards=false
• 关键词: EAGER; COMPUTER; AIDED; MOLECULAR; DESIGN

1434964DiwekarVishwamitra Reserach InstituteTo produce large volumes of newly discovered unconventional gas, hydraulic fracturing of wells is commonly practiced in basins where shale gas and coal bed methane are extracted. Hydraulic fracturing of wells during oil and gas (O&G) exploration consumes large volumes of fresh water and generates larger volumes of contaminated wastewater. About 15-25% of this water returns to the surface as flowback water within 30 days of hydraulic fracturing. Produced water continues to flow for the life of the well. In addition to high salinity and hardness, the water may also contain significant levels of natural occurring radioactive materials (NORM). It is very difficult to selectively remove NORM from these waters.New and novel model adsorbents will be researched in this work. The reserachers will collaborate of the Gas Tecnology Institute (GTI)to identify a simplified list of functions expected from high performance adsorbents and to correlate that list with the adsorbents commonly found. The PI will use computer aided molecular design (CAMD) methods for developing new environmentally benign adsorbents for NORM removal. CAMD is generally the reverse use of the group contribution method (GCM) that is used to generate molecules having desirable properties. GCM has been used to predict state properties like selectivity, relative volatility, surface tension, density, viscosity, and reactivity. The PI will develop new group contribution methods for important properties of adsorbents based on thermodynamics. Preliminary results have been obtained using GCM for physical adsorption. The PI proposes to study chemical adsorption and the Langmuir isotherm. GCM will identify the groups for environmentally benign adsorbents. These groups will be uniquely designed to generate all possible molecules by exploring all possible combinations. The properties of each group and/or the interaction parameters between groups can be theoretically calculated, experimentally obtained, or statistically regressed. From this set of groups, desired molecules can be generated by group combinations. Constraints from physical and chemical properties, as well as those from regulatory restrictions, may be imposed, and hence the number of combinations can be reduced. However, this is the first time such an approach is proposed for generation of adsorbents for NORM separation. The PI will select top 30 from the list of new adsorbents obtained by CAMD for further study. In order to identify potentially desirable chemicals various solution algorithms are used. These include heuristic numeration, knowledge-base approaches, molecular property clusters with algebraic equations and optimization-based methods. The PI will use optimization approach for this work. CAMD methods have been applied to many areas, such as extraction solvents, polymer designs, degreasing solvents, blanket wash solvents, absorption solvents, refrigerant design, distillation solvents, reaction solvents, catalysts, value added products, crystallization solvents and foaming agents. The proposed research is of considerable fundamental and practical significance to natural gas fracking industries. Proposed investigations concern the development of novel and powerfultools for identifying novel adsorbents for NORM removal in natural gas fracking. Adsorbents are used in numerous applications apart from hydraulic fracturing. Therefore, the framework developed in this work has a broader commercial and societal impact. The team is planning to collaborate with researchers from industries and national laboratories, building upon their prior interactions on other previous programs.

1434964 DiwekarVishwamitra油藏研究所为了生产大量新发现的非常规天然气，通常在开采页岩气和煤层气的盆地进行井的水力压裂。在石油和天然气(O&amp；G)勘探过程中对油井进行水力压裂会消耗大量淡水，并产生更多受污染的废水。大约15-25%的水在水力压裂后30天内以回流水的形式返回地面。产出的水在油井的生命周期内持续流动。除了高盐度和高硬度外，水中还可能含有大量的天然放射性物质(正常)。从这些水中选择性地去除常量是非常困难的，本工作将研究新型的新型吸附剂。研究人员将与天然气技术研究所(GTI)合作，确定高性能吸附剂预期功能的简化列表，并将该列表与常见的吸附剂进行关联。PI将使用计算机辅助分子设计(CAMD)方法开发新的环境友好型吸附剂，用于去除标准。CAMD通常是基团贡献法(GCM)的反向使用，该方法用于生成具有所需性质的分子。GCM已被用于预测状态性质，如选择性、相对挥发度、表面张力、密度、粘度和反应性。该等电点将根据热力学原理开发新的基团贡献方法，用于研究吸附剂的重要性质。用GCM进行物理吸附，得到了初步的结果。PI建议研究化学吸附和朗缪尔等温线。GCM将确定环境友好型吸附剂的基团。这些基团将被独特地设计成通过探索所有可能的组合来产生所有可能的分子。每个基团的性质和/或基团之间的相互作用参数可以从理论上计算、实验获得或统计回归。从这组基团中，可以通过基团组合来生成所需的分子。可以施加来自物理和化学性质的限制，以及来自监管限制的限制，因此可以减少组合的数量。然而，这是第一次提出这样一种方法来产生用于标准分离的吸附剂。PI将从CAMD获得的新吸附剂列表中选择前30名进行进一步研究。为了识别可能需要的化学品，使用了各种解决方案算法。这些方法包括启发式计算、基于知识的方法、具有代数方程的分子属性簇和基于最优化的方法。PI将使用最优化方法进行这项工作。CAMD方法已应用于许多领域，如萃取溶剂、聚合物设计、脱脂溶剂、毛毯洗涤溶剂、吸收溶剂、制冷剂设计、蒸馏溶剂、反应溶剂、催化剂、附加值产品、结晶溶剂和发泡剂。本文的研究对天然气水力压裂行业具有重要的基础和现实意义。拟议的研究涉及开发新的和强大的工具，以确定用于天然气水力压裂脱除标准的新型吸附剂。除水力压裂外，吸附剂还可用于多种用途。因此，这项工作中开发的框架具有更广泛的商业和社会影响。该团队计划与来自行业和国家实验室的研究人员合作，建立在他们之前在其他项目上的互动基础上。