| DOI: | 10.2172/1082428
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| 报告号: | None
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| 报告题名: | Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration |
| 作者: | Goddard, William
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| 出版年: | 2012
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| 发表日期: | 2012-11-30
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| 国家: | 美国
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| 语种: | 英语
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| 英文摘要: | To further our understanding and develop the method for measuring the DICs under geological sequestration conditions, we studied the infrared spectra of DICs under high pressure and temperature conditions. First principles simulations of DICs in brine conditions were performed using a highly optimized ReaxFF-DIC forcefield. The thermodynamics stability of each species were determined using the 2PT method, and shown to be consistent with the Reax simulations. More importantly, we have presented the IR spectra of DIC in real brine conditions as a function of temperature and pressure. At near earth conditions, we find a breaking of the O-C-O bending modes into asymmetric and symmetric modes, separated by 100cm{sup -1} at 400K and 5 GPa. These results can now be used to calibrate FTIR laser measurements. |
| URL: | http://www.osti.gov/scitech/servlets/purl/1082428
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| Citation statistics: |
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| 资源类型: | 研究报告
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/40462
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| Appears in Collections: | 过去全球变化的重建
影响、适应和脆弱性
科学计划与规划
气候变化与战略
全球变化的国际研究计划
气候减缓与适应
气候变化事实与影响
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| 1082428.pdf（752KB） | 研究报告 | -- | 开放获取 | | View
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| Recommended Citation: | |
Goddard, William. Recovery Act: Molecular Simulation of Dissolved Inorganic Carbons for Underground Brine CO2 Sequestration. 2012-01-01.
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