Thermostat effect on water transport dynamics across CNT membranes
文献类型：期刊论文
| 作者 | Tao, Jiabo3,4; Song, Xianyu3,4; Chen, Wei2; Zhao, Shuangliang3,4; Liu, Honglai1 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2020-06-12 |
| 卷号 | 46期号:9页码:699-705 |
| 关键词 | Water transport CNT membrane surface wettability pore size distribution nonequilibrium simulation |
| ISSN号 | 0892-7022 |
| DOI | 10.1080/08927022.2018.1475740 |
| 英文摘要 | Whereas numerous experimental and simulation studies have been contributed to the investigation of fluid transport across membranes in the past decades, there is a significant discrepancy between experiments and simulations in the magnitude of fluid permeability and the degree of flow rate enhancement. Here, we show that one of the causes of the discrepancy is the variety of thermostating object, via which the temperature of fluid flow in non-equilibrium molecular simulations is controlled. By thermostating either the water system or the membrane material with Langevin method, we examine the temperatures of water flows in two types of membranes, the amounts of absorbed water molecules, fluid velocities, slip lengths and water fluxes. We show that thermostating the CNT membrane brings overall enhanced water flow than directly thermostating the water system. Moreover, increasing the temperature coupling time in the thermostat gives rise to an enhancement of water flux, while weakens the stability of system temperature. In addition to explaining the disparate simulation results on fluid transport in nanopores, this work provides guidelines for diagnosing the setting of NEMD simulations. |
| WOS关键词 | MOLECULAR-DYNAMICS ; CARBON NANOTUBES ; FLOW ENHANCEMENT ; FLUID-FLOW ; NANOPORES |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000539468600005 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/41038]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Zhao, Shuangliang; Liu, Honglai |
| 作者单位 | 1.East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China 3.East China Univ Sci & Technol, Sch Chem Engn, Shanghai, Peoples R China 4.East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tao, Jiabo,Song, Xianyu,Chen, Wei,et al. Thermostat effect on water transport dynamics across CNT membranes[J]. MOLECULAR SIMULATION,2020,46(9):699-705. |
| APA | Tao, Jiabo,Song, Xianyu,Chen, Wei,Zhao, Shuangliang,&Liu, Honglai.(2020).Thermostat effect on water transport dynamics across CNT membranes.MOLECULAR SIMULATION,46(9),699-705. |
| MLA | Tao, Jiabo,et al."Thermostat effect on water transport dynamics across CNT membranes".MOLECULAR SIMULATION 46.9(2020):699-705. |
入库方式： OAI收割
来源：过程工程研究所
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