Computer simulation of the gas/liquid surface
Computer simulation of the gas/liquid surface
复制标题
气/液表面的计算机模拟
DOI：
10.1039/dc9755900022
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发表时间：
1975
期刊：
影响因子：
--
通讯作者：
J. Rowlinson
中科院分区：
文献类型：
--
作者：
G. A. Chapela;G. Saville;J. Rowlinson
由 255 个 Lennard-Jones (12,6) 分子组成的系统的气/液表面已通过蒙特卡罗序列在跨越大部分液体范围的三个降低温度下进行了模拟。两个较高温度下的结果显示密度随高度变化的单调分布，但接近三相点的温度下的结果表明，表面下方的液体可以形成层；也就是说，局部密度是高度的振荡函数。将这种现象与以前的类似结果进行比较，得出的结论是，这很可能是施加到模拟系统的约束的结果，而不是自由液体表面的固有属性。还计算了混合物的初步密度。
The gas/liquid surface of a system of 255 Lennard-Jones (12,6) molecules has been simulated by Monte Carlo sequences at three reduced temperatures which span most of the liquid range. The results at the two higher temperatures show a monotonic profile of density as a function of height, but those at a temperature close to the triple point suggest that the liquid just below the surface can form layers; that is, that local density is an oscillatory function of height. This phenomenon is compared with similar previous results and it is concluded that it may well be the consequence of the constraints applied to the simulated system rather than an inherent property of a free liquid surface.Preliminary densities for a mixture have also been calculated.