Dependence of the liquid-vapor surface tension on the range of interaction: a test of the law of corresponding states.
Dependence of the liquid-vapor surface tension on the range of interaction: a test of the law of corresponding states.
复制标题
液-汽表面张力对相互作用范围的依赖性：对应态定律的检验。
DOI：
--
复制
发表时间：
2008
影响因子：
4.4
通讯作者：
J. Lutsko
中科院分区：
文献类型：
--
作者：
P. Grosfils;J. Lutsko
对于具有多个内禀长度标度的势，研究了对应态原理的有效性。用蒙特卡罗模拟和密度泛函理论(DFT)研究了Lennard-Jones原子流体共存液相和气相的平面表面张力随势范围的变化。相互作用范围从r(C)(*)=2.5到r(C)(*)=6，表面张力从T(*)=0.7到临界温度。模拟结果与前人的研究结果一致，并表明即使势具有两个固有长度尺度，也遵循对应状态的定律。结果还表明，对应态原理也可以用来提高表面张力密度泛函理论计算的精度。结果表明，表面张力的大部分截断关系可以由截断相关相图的变化来解释，相应的状态可以作为解释理论和模拟之间差异的有用工具。
The validity of the principle of corresponding states is investigated for the case of a potential with more than one intrinsic length scale. The planar surface tension of coexisting liquid and vapor phases of a fluid of Lennard-Jones atoms is studied as a function of the range of the potential using both Monte Carlo simulations and density functional theory (DFT). The interaction range is varied from r(c)(*) = 2.5 to r(c)(*) = 6 and the surface tension is determined for temperatures ranging from T(*) = 0.7 up to the critical temperature in each case. The simulation results are consistent with previous studies and are shown to obey the law of corresponding states even though the potential has two intrinsic length scales. It is further shown that the corresponding states principle can also be used to enhance the accuracy of some, but not all, DFT calculations of the surface tension. The results show that most of the cutoff dependence of the surface tension can be explained as a result of changes in the cutoff-dependent phase diagram and that corresponding states can be a useful tool for explaining differences between theory and simulation.