Effect of molecular elongation on the thermal conductivity of diatomic liquids
Effect of molecular elongation on the thermal conductivity of diatomic liquids
复制标题
分子伸长对双原子液体导热系数的影响
DOI：
10.1063/1.1540089
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发表时间：
2003
影响因子：
4.4
通讯作者：
K. Kamijo
中科院分区：
文献类型：
--
作者：
T. Tokumasu;T. Ohara;K. Kamijo
用非平衡分子动力学（NEMD）方法分析了分子伸长对双原子液体热导率的影响。采用双中心Lennard-Jones模型来描述作用在液体分子上的分子间势。模拟使用无量纲形式的势进行，使得分子伸长d/σ是模拟中唯一变化的参数。对该参数的五个值进行了模拟。首先，使用平衡分子动力学模拟获得每种液体的状态方程，并确定每种液体的临界温度、密度和压力。然后，使用在五种液体中相同的温度和密度值，当它们被降低各自的临界温度和密度（T=0.7 Tcr和ρ=2.24 ρcr）时，进行五种液体中的热传导的NEMD模拟。所得热导率随临界温度的降低而降低。
The effect of molecular elongation on the thermal conductivity of diatomic liquids has been analyzed using a nonequilibrium molecular dynamics (NEMD) method. The two-center Lennard-Jones model was used to express the intermolecular potential acting on liquid molecules. The simulations were performed using the nondimensional form of the potential so that the molecular elongation, d/σ, was the only parameter varied in the simulation. The simulations were performed for five values of this parameter. First, the equation of state of each liquid was obtained using equilibrium molecular dynamics simulation, and the critical temperature, density, and pressure of each liquid were determined. Then, NEMD simulations of heat conduction in the five liquids were performed using values for temperature and density which were identical among the five liquids when they were reduced by their respective critical temperature and density (T=0.7 Tcr and ρ=2.24 ρcr). Obtained thermal conductivities were reduced by the critical t...
分子间和分子内能量传递对液体热传导的贡献
DOI：
--
发表时间：
2008
期刊：
Journal of Chemical Physics Vol.127
影响因子：
--
作者：
D. Torii;T. Nakano;and T. Ohara
通讯作者：
and T. Ohara