Molecular dynamics simulations on single-file diffusions: effects of channel potential periods and particle-particle interactions
文献类型：期刊论文
| 作者 | Yang, Xiaofeng1,2,3; Wu, Mingzhong4; Qin, Zhangfeng1; Wang, Jianguo1; Wen, Tindun2 |
| 刊名 | Journal of applied physics
 |
| 出版日期 | 2009-10-15 |
| 卷号 | 106期号:8页码:7 |
| ISSN号 | 0021-8979 |
| DOI | 10.1063/1.3247576 |
| 通讯作者 | Yang, xiaofeng(yangxf@nuc.edu.cn) |
| 英文摘要 | This paper reports molecular dynamics simulations on the diffusion of sulfur hexafluoride sf(6) molecules in one-dimensional zeolite zsm-22 pores. in particular, the simulations explored the effects of the periodic boundary conditions of the zsm-22 pores and the sf(6)-sf(6) molecular interactions on the time (t) dependence of the mean square displacement (d) of the sf(6) molecules. the simulation results clearly indicate that, with time, the molecules undergo three types of diffusions in sequence: a projectile diffusion regime with d similar to t(2), a single-file diffusion regime with d similar to t(0.5), and a normal diffusion regime with d similar to t(1). the time for the transition from the single-file diffusion to the normal diffusion increases with the length of the pores. when the interaction between the sf(6) molecules is sufficiently strong, there exists also a suppressed single-file (ssf) diffusion regime in between the single-file and normal diffusion regimes that is characterized by d similar to t(alpha) with alpha < 0.5. the intermolecule interaction also substantially affects the durations of the single-file diffusion and the ssf diffusion, as well as the time for the transition to the normal diffusion state. a detailed discussion is provided that compares the results from this work with those from previous simulation and experimental works. (c) 2009 american institute of physics. [doi:10.1063/1.3247576] |
| WOS关键词 | ONE-DIMENSIONAL CHANNEL ; ALPO4-5 ; ETHANE ; GASES ; PORE |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Applied |
| 语种 | 英语 |
| WOS记录号 | WOS:000271358100114 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2399456 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Yang, Xiaofeng |
| 作者单位 | 1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China 2.N Univ China, Dept Phys, Taiyuan 030051, Shanxi, Peoples R China 3.Chinese Acad Sci, Grad Univ, Beijing 100041, Peoples R China 4.Colorado State Univ, Dept Phys, Ft Collins, CO 80523 USA |
| 推荐引用方式 GB/T 7714 | Yang, Xiaofeng,Wu, Mingzhong,Qin, Zhangfeng,et al. Molecular dynamics simulations on single-file diffusions: effects of channel potential periods and particle-particle interactions[J]. Journal of applied physics,2009,106(8):7. |
| APA | Yang, Xiaofeng,Wu, Mingzhong,Qin, Zhangfeng,Wang, Jianguo,&Wen, Tindun.(2009).Molecular dynamics simulations on single-file diffusions: effects of channel potential periods and particle-particle interactions.Journal of applied physics,106(8),7. |
| MLA | Yang, Xiaofeng,et al."Molecular dynamics simulations on single-file diffusions: effects of channel potential periods and particle-particle interactions".Journal of applied physics 106.8(2009):7. |
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来源：中国科学院大学
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