矿物在超临界溶液中的溶解度理论计算

THEORETICAL CALCULATIONS OF MINERAL SOLUBILITIES IN SUPERCRITICAL AQUEOUS SOLUTION

本文概述了矿物在超临界溶液中的溶解度理论计算。讨论了平衡常数法和自由能法的热力学原理和计算机方法。两种方法都需要热力学数据,所不同的是平衡常数法需要的是反应平衡常数,而自由能法需要物种自由能数据。方法确定以后这些数据具备与否及其精度是这项研究的关键。此外当溶液中离子强度较大时,寻求一种适当的活度系数算法对溶解度理论计算也至关重要。

This paper summarizes the theoretical calculations of mineral solubilities in supercritical aqueous solution. The thermodynamic basis and conputerized models of the equilibrium constant approach and the Gibbs free energy approach are also developed in the paper. Both approaches need thermodynamic data; the difference only lies in that equilibrium constants are needed as data base in the equilibrium constant approach whereas Gibbs free energy values are needed in the Gibbs free energy approach. Once the approach is determined whether there are the data of equilibrium constants or free energy values in hand and their precisions are satisfactory becomes key to the success of the research. In addition, if ionic strength is quite high in aqueous solution, it is also important for theoretical calculations of mineral solubilities to seek a suitable algorithm for the activity coefficients.