Simulation of the flow of aqueous solutions through carbon nanotubes

Beu T.A.

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Simulation of the flow of aqueous solutions through carbon nanotubes

机译：碳纳米管通过碳溶液流动模拟

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The flow of aqueous NaCl and NaI solutions through carbon nanotubes is treated by extensive molecular dynamics simulations. The dependence of diverse transport features on the solute specificity, the nanotube geometry, and the various atomic models employed, including polarizability, is addressed in detail. The interpretations are developed in conjunction with the structural details of the solution and the energy barriers the solute components have to overcome.

机译：通过广泛的分子动力学模拟处理通过碳纳米管的NaCl水溶液和NaI溶液的流动。详细地解决了各种传输特征对溶质特异性，纳米管几何和各种原子模型的依赖性，包括极化性。该解释与解决方案的结构细节以及溶质组分必须克服的结构细节结合开发。

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来源
《Computer physics communications》 |2011年第9期|共5页
作者
Beu T.A.;
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作者单位

Faculty of Physics University Babe?-Bolyai 400084 Cluj-Napoca Romania;

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原文格式 PDF
正文语种 eng
中图分类计算机的应用;
关键词
Carbon nanotubes; Ion transport; Molecular dynamics;

机译：碳纳米管;离子运输;分子动力学;

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专利

1. Simulation of the flow of aqueous solutions through carbon nanotubes [J] . Beu T.A. Computer physics communications . 2011,第9期

机译：碳纳米管通过碳溶液流动模拟
2. Adsorption of uranyl ions from its aqueous solution by functionalized carbon nanotubes: A molecular dynamics simulation study [J] . Chopra Manish, Choudhury Niharendu Journal of Molecular Liquids . 2019,第期

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3. Investigation of the Capability of Carbon Nanotube Membranes in Separating the Heavy Metal Ions from Aqueous Solutions by Molecular Dynamics Simulation [J] . Talati S., Mohebbi A., Dorrani H. Journal of engineering thermophysics . 2019,第1期

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4. Dispersion of Single Walled Carbon Nanotubes by Sodium Dodecyl Sulfonate Surfactants in Aqueous Solution: Molecular Dynamics Simulations [C] . Kelly L. Anderson, E. Manias, R. A. Vaia PMSE Symposia . 2005

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5. Dispersion of Single-Walled Carbon Nanotubes (SWCNTs) in Aqueous Solution and Reversion of SWCNT Aggregates. [D] . Koh, Byumseok Eric. 2013

机译：单壁碳纳米管（SWCNT）在水溶液中的分散和SWCNT聚集体的还原。
6. Free Energetics of Carbon Nanotube Association in Aqueous Inorganic NaI Salt Solutions: Temperature Effects using All-Atom Molecular Dynamics Simulations [O] . Shu-Ching Ou, Di Cui, Matthew Wezowicz, -1

机译：无机盐水溶液中碳纳米管缔合的自由能：使用全原子分子动力学模拟的温度效应
7. Carbon nanotubes and graphene in aqueous surfactant solutions : molecular simulations and theoretical modeling [O] . Lin Shangchao 2012

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Simulation of the flow of aqueous solutions through carbon nanotubes

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