Diffusivity and Conductivity of Solvent Primitive Model Electrolyte in a Nanopore by Equilibrium and Nonequilibrium Molecular Dyanmics Simulations

Yuk Wai Tang; Istvan Szalai; Kwong-Yu Chan

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Diffusivity and Conductivity of Solvent Primitive Model Electrolyte in a Nanopore by Equilibrium and Nonequilibrium Molecular Dyanmics Simulations

机译：平衡和非平衡分子动力学模拟在纳米孔中溶剂本征模型电解质的扩散系数和电导率

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Equilibrium and nonequilibrium molecular dynamics simulations are performed to calculate the diffusion coefficient and electric conductivity of ions in a 0.1 M concentration solution confined in neutral cylindrical pores.

机译：进行平衡和非平衡分子动力学模拟，以计算离子在受限于中性圆柱孔中的0.1 M浓度溶液中的扩散系数和电导率。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第41期|共8页
作者
Yuk Wai Tang; Istvan Szalai; Kwong-Yu Chan;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Diffusivity and Conductivity of Solvent Primitive Model Electrolyte in a Nanopore by Equilibrium and Nonequilibrium Molecular Dyanmics Simulations [J] . Yuk Wai Tang, Istvan Szalai, Kwong-Yu Chan The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第41期

机译：平衡和非平衡分子动力学模拟在纳米孔中溶剂本征模型电解质的扩散系数和电导率
2. Electric Conductivity in Electrolyte Solution under External Electromagnetic Field by Nonequilibrium Molecular Dynamics Simulation [J] . Lijun Yang, KaMa Huang The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2010,第25期

机译：非平衡分子动力学模拟在外部电场作用下电解液中的电导率
3. Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: A systematic investigation of the SPC/E and TIP4P/2005 models [J] . R?mer F., Lervik A., Bresme F. The Journal of Chemical Physics . 2012,第7期

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4. Thermal conductivity measurements of 2D complex liquids using nonequilibrium molecular dynamics simulations [C] . Shahzad A., Sultana M., Aslam A., Proceedings of 11th International Bhurban Conference on Applied Sciences amp; Technology . 2014

机译：使用非平衡分子动力学模拟测量2D复杂液体的热导率
5. Extracting equilibrium from nonequilibrium: Free energy calculation from steered molecular dynamics simulations. [D] . Park, Sanghyun. 2004

机译：从非平衡中提取平衡：通过分子动力学模拟获得自由能。
6. Using stochastic models calibrated from nanosecond nonequilibrium simulations to approximate mesoscale information [O] . Christopher P. Calderon, Lorant Janosi, Ioan Kosztin -1

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7. Quantitatively analyzing phonon spectral contribution of thermal conductivity based on nonequilibrium molecular dynamics simulations. II. From time Fourier transform [O] . Zhou, Yanguang, Hu, Ming 2015

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Diffusivity and Conductivity of Solvent Primitive Model Electrolyte in a Nanopore by Equilibrium and Nonequilibrium Molecular Dyanmics Simulations

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