PT Journal
AU Navarro, J
   Ancilotto, F
   Barranco, M
   Pi, M
TI Toward a Density Functional Description of Liquid pH(2)
SO Journal of Physical Chemistry A
JI J. Phys. Chem. A
PY 2011
BP 6910
EP 6917
VL 115
IS 25
DI 10.1021/jp111996u
LA English
AB 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).
ER