IFIC (CSIC and Universidad de Valencia), Apdo. 22085, 46071 Valencia, Spain.
J Phys Chem A. 2011 Jun 30;115(25):6910-7. doi: 10.1021/jp111996u. Epub 2011 Mar 10.
A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid-vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid-vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH(2) properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid-vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid pH(2).
提出了一种有限温度密度泛函方法来描述液-气相共存区(parahydrogen)的性质。所提出的第一个泛函是零程的，其中调整密度梯度项以便在低温下再现液-气界面的表面张力。第二个泛函是有限程的，虽然它仅拟合于再现体相 pH(2)的性质，但它被证明可以给出与实验良好一致的表面性质。这些泛函被用于研究液-气界面的表面厚度、液氢在铷模型平面上的润湿转变以及体相液体 pH(2)中的均匀空化。
