Transport properties of homonuclear diatomics
Transport properties of homonuclear diatomics
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同核双原子的传输特性
DOI：
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发表时间：
1978
期刊：
影响因子：
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通讯作者：
W. Streett
中科院分区：
文献类型：
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作者：
D. Evans;W. Streett
分子动力学技术已被用来计算某些时间相关函数，出现在由刚性分子组成的流体的输运理论。这些相关函数是以下流体动力学输运系数的Green-Kubo被积：热导率、剪切、体积和涡旋粘度，以及相应的自旋粘度。进行了计算的液氮（压力基本为零，温度为78 K）建模的双原子Lennard-Jones势。对于由实验数据支持的输运系数，计算值和实验值之间的协议是好的。我们的计算预测一个高度非指数的格林-久保积分涡粘度。他们还提出了在传统的Navier-Stokes方程表征液氮宏观流动时可以预期的破裂极限。
The molecular dynamics technique has been used to calculate certain time-correlation functions which occur in the transport theory of fluids composed of rigid molecules. These correlation functions are the Green-Kubo integrands of the following hydrodynamic transport coefficients: thermal conductivity, shear, bulk and vortex viscosity, and the corresponding spin viscosities. The calculations were carried out for liquid nitrogen (pressure essentially zero and temperature 78 K) modelled by a diatomic Lennard-Jones potential. For the transport coefficients supported by experimental data, agreement between calculated and experimental values is good. Our calculations predict a highly non-exponential Green-Kubo integrand for vortex viscosity. They also suggest limits at which breakdown can be expected in the conventional Navier-Stokes equation characterizing macroscopic flow of liquid nitrogen.