Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing | |
| Peng, Xuan; Zhou, Jing; Wang, Wenchuan; Cao, Dapeng | |
| 2010-11 | |
| Source Publication | CARBON
 |
| ISSN | 0008-6223 |
| Volume | 48Issue:13Pages:9,3760-3768 |
| Contribution Rank | [Peng, Xuan] Beijing Univ Chem Technol, Coll Informat Sci & Technol, Beijing 100029, Peoples R China; [Peng, Xuan] Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Peoples R China; [Zhou, Jing] Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China; [Wang, Wenchuan; Cao, Dapeng] Beijing Univ Chem Technol, Key Lab Nanomat, Minist Educ, Div Mol & Mat Simulat, Beijing 100029, Peoples R China |
| Corresponding Author | pengxuan@mail.buct.edu.cn |
| Other Abstract | We perform a molecular simulation study on methane and carbon dioxide storage in carbon nanoscrolls. The effects of temperature and pressure, interlayer spacing, VDW gap and innermost radius on the gas storage have been examined extensively. It is found that the adsorption of gases on pristine carbon nanoscrolls is relatively low. However, once the interlayer spacing is expanded, both adsorption capacities of methane and carbon dioxide exhibit a significant improvement. In particular, the excess uptake of methane reaches 13 mmol/g at p = 6.0 MPa and T = 298.15 K and VDW gap Delta = 1.1 nm, which is about 3.5 times of uptake of the pristine carbon nanoscrolls; while the uptake of carbon dioxide could also be raised by 294.9% at T = 298.15 K and p = 3.0 MPa and Delta = 1.5 nm, reaching 30.21 mmol/g at 6.0 MPa. This work demonstrates that carbon nanoscrolls with an expansion of interlayer spacing may be a suitable material for methane storage and carbon dioxide capture. |
| Keyword | Monte-carlo-simulation Covalent Organic Frameworks Activated Carbon Hydrogen Storage Gibbs Ensemble Pore-size Nanostructured Carbon Molecular Simulation Nanotube Arrays Slit Pores |
| Subject Area | Chemistry ; Materials Science |
| URL | 查看原文 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Organization | NSF of China [20806003, 20736002]; National Scientific Research Funding [ZD0901]; Beijing University of Chemical Technology (BUCT); Guangzhou Center for Gas Hydrate Research, Chinese Academy of Sciences [CASHYD0907s3] |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/8473 |
| Collection | 中国科学院广州能源研究所 |
| Recommended Citation GB/T 7714 | Peng, Xuan,Zhou, Jing,Wang, Wenchuan,et al. Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing[J]. CARBON,2010,48(13):9,3760-3768. |
| APA | Peng, Xuan,Zhou, Jing,Wang, Wenchuan,&Cao, Dapeng.(2010).Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing.CARBON,48(13),9,3760-3768. |
| MLA | Peng, Xuan,et al."Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing".CARBON 48.13(2010):9,3760-3768. |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
| Computer simulation （1273KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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