Equation of state for the Lennard-Jones fluid
Equation of state for the Lennard-Jones fluid
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DOI：
10.1080/00268977900101051
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发表时间：
1979-05
影响因子：
1.7
通讯作者：
J. Nicolas;K. Gubbins;W. Streett;D. Tildesley
中科院分区：
文献类型：
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作者：
J. Nicolas;K. Gubbins;W. Streett;D. Tildesley
报道了在密度范围0·35≦ρ*≦1·20和温度范围0·5≦T*≦6(其中ρ*=ρσ3，T*=KT/e)下，对Lennard-Jones流体的压强和构型能进行了分子动力学计算。特别关注了稠密流体区(ρ*≧0·9)，包括过冷液相区的状态条件。这些新的P和U的模拟结果与以前工作人员的结果相结合，再加上根据维里级数计算的低密度值和第二维里系数本身的值，得出了适用于广泛温度和密度范围的Lennard-Jones流体的状态方程。所使用的状态方程是具有33个常数的修正的Benedict-Webb-Rubin方程。它很好地拟合了密度范围0≦ρ*≦1·2和T*值从0.5到6·0(准确的温度范围在一定程度上取决于所考虑的密度)的数据。我们还计算了相同范围的状态变量。
Molecular dynamics calculations of the pressure and configurational energy of a Lennard-Jones fluid are reported for 108 state conditions in the density range 0·35 ≦ ρ* ≦ 1·20 and temperature range 0·5 ≦ T* ≦ 6 (where ρ* = ρσ3, T* = kT/e). Particular attention is paid to the dense fluid region (ρ* ≧ 0·9), including state conditions in the subcooled liquid region. These new simulation results for P and U are combined with those of previous workers, together with low density values calculated from the virial series and values of the second virial coefficients themselves, to derive an equation of state for the Lennard-Jones fluid that is valid over a wide range of temperatures and densities. The equation of state used is a modified Benedict-Webb-Rubin equation having 33 constants. It fits the data well over the density range 0 ≦ ρ* ≦ 1·2 and for T* values ranging from 0·5 to 6·0 (the exact temperature range depending to some extent on the density considered). We also calculate for the same range of state con...