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首页> 外文会议>6th international conference on nanochannels, microchannels and minichannels 2008 >VELOCITY CORRELATIONS BETWEEN IMPINGING AND REFLECTING PARTICLES USING MD SIMULATIONS AND DIFFERENT WALL MODELS
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VELOCITY CORRELATIONS BETWEEN IMPINGING AND REFLECTING PARTICLES USING MD SIMULATIONS AND DIFFERENT WALL MODELS

机译：使用MD模拟和不同壁模型的撞击和反射粒子之间的速度相关性

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摘要

The replacement of the the explicit wall in Molecular Dynamics (MD) simulations of nanochannels with an appropriate wall model is important to model the behavior of the gas close to the channel wall correctly. In this paper a comparison of four different wall models with explicit wall MD simulations is reported in the case of a gas confined between two plates of different temperature. Accommodation coefficients are computed from the explicit wall MD simulations using different techniques. Examples are given that for the same system different methods may produce different accommodation coefficients. The computed accommodation coefficients are subsequently used as input to some of the wall models. From comparison of simulations with explicitly modellea walls or using wall models it is shown that not only is it important to look at the distribution of outgoing velocities, but also at the correlation of incoming and outgoing velocities.
机译：用适当的壁模型替换纳米通道的分子动力学（MD）模拟中的显性壁对于正确模拟靠近通道壁的气体的行为很重要。在本文中，报告了将气体限制在两块不同温度的板之间的情况下，使用显式壁MD模拟对四种不同壁模型的比较。适应系数是使用不同技术从显式墙MD模拟计算得出的。给出的示例是，对于同一系统，不同的方法可能会产生不同的调节系数。随后将计算出的调节系数用作某些墙模型的输入。从与显式模型墙的模拟比较或使用墙模型的模拟中可以看出，不仅要查看输出速度的分布很重要，而且还要查看输入速度和输出速度的相关性。

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  • 来源
  • 会议地点 Darmstadt(DE);Darmstadt(DE)
  • 作者

    Peter Spijker; Albert J. Markvoort; Silvia V. Nedea; Peter A.J. Hilbers;

  • 作者单位

    BioModeling and biolnformatics, Department of Biomedical Engineering, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands;

    BioModeling and biolnformatics, Department of Biomedical Engineering, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands;

    Energy Technology, Department of Mechanical Engineering, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands;

    BioModeling and biolnformatics, Department of Biomedical Engineering, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands;

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