用分子模拟和微扰理论研究超临界NaCl-H_2O体系热力学性质

THERMODYNAMIC PROPERTIES OF SUPERCRITICAL NaCl-H_2O SYSTEM BY MOLECULAR SIMULATION AND PERTURBATION THEORY

用MC分子模拟方法研究了超临界NaCl-H2 O体系的径向分布函数和化学势 ,并用考虑硬球、色散和偶极 -偶极作用项的微扰理论公式计算了相同体系的化学势 .

The radial distribution functions and chemical potentials of supercritical NaCl-H2O system at 723.15 K and 823.15 K were studied by NVT ensemble MC molecular simulation. The chemical potentials were calculated by perturbation theory considering hard sphere, dispersion and dipole-dipole terms. The results show that the chemical potentials calculated form these two methods coincide with each other on the whole.