| 项目编号: | 1434964
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| 项目名称: | EAGER: COMPUTER AIDED MOLECULAR DESIGN (CAMD) FOR NEW ADSORBENTS FOR NORM REMOVAL FROM NATURAL GAS FRACKING PRODUCED WATER |
| 作者: | Urmila Diwekar
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| 承担单位: | Vishwamitra Research Institute
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| 批准年: | 2013
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| 开始日期: | 2014-07-15
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| 结束日期: | 2015-06-30
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| 资助金额: | USD135275
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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: | camd
; norm removal
; norm
; group
; water
; pi
; refrigerant design
; shale gas
; camd method
; water return
; natural gas fracking industry
; polymer design
; gcm
; new adsorbent
; gas tecnology institute
; molecular property cluster
; new group contribution method
; produced water
; unconventional gas
; flowback water
; hydraulic fracturing
; adsorbent
; norm separation
; molecular design
; natural gas fracking
; fresh water
|
| 英文摘要: | 1434964
Diwekar
Vishwamitra Reserach Institute
To 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. |
| 资源类型: | 项目
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/96340
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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: | |
Urmila Diwekar. EAGER: COMPUTER AIDED MOLECULAR DESIGN (CAMD) FOR NEW ADSORBENTS FOR NORM REMOVAL FROM NATURAL GAS FRACKING PRODUCED WATER. 2013-01-01.
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