主管部门: 中国航天科技集团有限公司
主办单位: 中国航天空气动力技术研究院
中国宇航学会
中国宇航出版有限责任公司
刘汉伦, 张忠强, 郝茂磊, 等. 纳米孔隙内混合气体流动特性的分子动力学模拟[J]. 气体物理, 2018, 3(4): 32-40. DOI: 10.19527/j.cnki.2096-1642.2018.04.004
引用本文: 刘汉伦, 张忠强, 郝茂磊, 等. 纳米孔隙内混合气体流动特性的分子动力学模拟[J]. 气体物理, 2018, 3(4): 32-40. DOI: 10.19527/j.cnki.2096-1642.2018.04.004
LIU Han-lun, ZHANG Zhong-qiang, HAO Mao-lei, et al. Molecular Dynamics Simulations on Flow Properties of Gas Mixture in Nanochannels[J]. PHYSICS OF GASES, 2018, 3(4): 32-40. DOI: 10.19527/j.cnki.2096-1642.2018.04.004
Citation: LIU Han-lun, ZHANG Zhong-qiang, HAO Mao-lei, et al. Molecular Dynamics Simulations on Flow Properties of Gas Mixture in Nanochannels[J]. PHYSICS OF GASES, 2018, 3(4): 32-40. DOI: 10.19527/j.cnki.2096-1642.2018.04.004

纳米孔隙内混合气体流动特性的分子动力学模拟

Molecular Dynamics Simulations on Flow Properties of Gas Mixture in Nanochannels

  • 摘要: 纳米孔隙内气体流动的理论预测对气体微流控器件的设计和制造具有重要的理论指导作用,文章采用分子动力学方法研究了氮气、氧气和二氧化碳混合气体在平行壁纳米孔隙内的剪切流动特性和边界滑移特性.研究结果表明:随着加入二氧化碳比例的不断增加,混合气体滑移速度不断增大,并且当二氧化碳的比例低于20%时,混合气体流动速度沿孔隙宽度方向呈线性分布;而当比例达到40%后,其速度轮廓将呈现非线性趋势.当二氧化碳所占比例为20%时,随着孔隙宽度的增加,混合气体的整体边界滑移随之减小.探究了混合气体密度和气-固耦合强度对混合气体流动及边界滑移的影响机理.发现随着混合气体密度的减小,气流边界滑移增大;随着气-固界面耦合强度的增强,边界气体分子易被吸附而出现黏滑运动,气体分子在边界处的积聚现象增强,剪切应变率增大,边界滑移减小.

     

    Abstract: The simulations for gas flow in nanochannels has attracted considerable attention in design and manufacturing of gas nanofluidic control devices. Molecular dynamics simulations were used to study the flow properties of gas mixture including nitrogen (N2), oxygen (O2) mixture and carbon dioxide (CO2) confined in parallel-plate. Results show that the boundary slip velocity of the gas mixture increases with increasing the percentage of CO2. When the component ratio of CO2 is less than 20%, the velocity profile of the gas mixture along the channel width direction exhibits linearity. As the component ratio of CO2 increases up to 40%, the nonlinear velocity profile appears. For the component ratio of 20%-CO2, the boundary slip decreases with the increase of the width of the nanochannel. The influences of gas density and gas-solid coupling intensity on the boundary slip of gas mixture are explored, and the boundary slip increases with decreasing the density of the mixture. As the gas-solid coupling strength is enhanced, more gas molecules are adsorbed on the solid surface, further resulting in the stick-slip state at the solid-gas interfaces. Therefore, the shear strain rate increases and the boundary slip decreases with increasing the coupling strength caused by the accumulation of gas molecules at the boundaries.

     

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