화학공학소재연구정보센터
Journal of Chemical Physics, Vol.107, No.23, 10166-10176, 1997
Computer simulations of liquid HF by a newly developed polarizable potential model
A new polarizable potential model of Liquid HF is developed. The model is tested by comparing simulated thermodynamic and structural properties of liquid HF with experimental and ab initio molecular dynamics results, Properties of the isolated HF dimer obtained with this model are also compared with both ab initio and experimental data, It turns out that this model can describe the thermodynamic properties of liquid HF with a good accuracy in the entire temperature range of the liquid stale at atmospheric pressure, and also give the energy and geometry of the isolated HF dimer in a good agreement with experimental and ab initio results. The obtained pair correlation functions of liquid HF agree also reasonably well with experimental and nb initio molecular dynamics findings, although the position of the peaks describing hydrogen bonding appears to be at 0.1-0.3 Angstrom higher distances. Such a deviation is opposite-to what has been observed with our previous nonpolarizable model, which resulted in peak positions generally at lower r values than the experimental and ab initio molecular dynamics data. This fact indicates that in spite of the still existing small deviations, the inclusion of the polarizability improves the potential model also from a structural point of view. (C) 1997 American Institute of Physics. [S0021-9606(97)50617-7].