Integration of rotational algorithms into dissipative particle dynamics: modeling polyaromatic hydrocarbons on the meso-scale
文献类型：期刊论文
| 作者 | Zhang, Sheng-Fei1,2; Xu, Jun-Bo1; Wen, Hao1; Bhattacharjee, Subir3 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2011 |
| 卷号 | 109期号:15页码:1873-1888 |
| 关键词 | heavy crude oil rotational algorithm DPD diffusion aggregate structure |
| ISSN号 | 0026-8976 |
| 通讯作者 | Wen, H |
| 英文摘要 | Heavy crude oil consists of thousands of compounds, a significant fraction of which have fairly large molecular weights and complex structures. Our work aims at constructing a meso-scale platform to explore this complex fluid in terms of microstructure, phase behavior, stability and rheology. In the present study, we focus on the treatment of the structures of fused aromatic rings as rigid body fragments in fractions such as asphaltenes and resins. To derive the rotational motion of rigid bodies in a non-conservative force field, we conduct a comparison of three rigid body rotational algorithms integrated into a standard dissipative particle dynamics (DPD) simulation. The simulation results confirm the superiority of the Quaternion method. To ease any doubt concerning the introduction of rigid bodies into DPD, the performance of the Quaternion method was tested carefully. Finally, the aggregation dynamics of asphaltene in very diluted toluene was investigated. The nanoaggregates are found to experience forming, breaking up and reforming. The sizes of the asphaltene monomer and nanoaggregate are identified. The diffusion coefficient of diluted asphaltene in toluene is similar to that found experimentally. All these results verify the rotational algorithm and encourage us to extend this platform to study the rheological and colloidal characteristics of heavy crude oils in the future. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | X-RAY-DIFFRACTION ; MOLECULAR-DYNAMICS ; COMPUTER-SIMULATION ; CRUDE-OIL ; ASPHALTENE NANOAGGREGATION ; MESOSCOPIC SIMULATION ; COLLOIDAL STRUCTURE ; AGGREGATION ; RHEOLOGY ; PETROLEOMICS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000295459800003 |
| 公开日期 | 2013-10-30 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4576]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Univ Alberta, Dept Mech Engn, Edmonton, AB T6G 2G8, Canada |
| 推荐引用方式 GB/T 7714 | Zhang, Sheng-Fei,Xu, Jun-Bo,Wen, Hao,et al. Integration of rotational algorithms into dissipative particle dynamics: modeling polyaromatic hydrocarbons on the meso-scale[J]. MOLECULAR PHYSICS,2011,109(15):1873-1888. |
| APA | Zhang, Sheng-Fei,Xu, Jun-Bo,Wen, Hao,&Bhattacharjee, Subir.(2011).Integration of rotational algorithms into dissipative particle dynamics: modeling polyaromatic hydrocarbons on the meso-scale.MOLECULAR PHYSICS,109(15),1873-1888. |
| MLA | Zhang, Sheng-Fei,et al."Integration of rotational algorithms into dissipative particle dynamics: modeling polyaromatic hydrocarbons on the meso-scale".MOLECULAR PHYSICS 109.15(2011):1873-1888. |
入库方式： OAI收割
来源：过程工程研究所
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