基团贡献法计算水合硼酸盐的热力学性质

Calculate the Thermodynamic Properties of Hydrated Borates by the Group Contribution Method

硼酸盐是一类分布于自然界和可在实验室中合成的无机化合物，它们具有多种结构类型，是性能优良的特性材料。其物理化学性质特别是热力学性质在科研和工业应用中具有重要地位。在实验结果的基础上，作者提出了关联和预测水合硼酸盐热力学性质的方程。根据结构类型，一种水合硼酸盐的热力学性质是水溶液中阳离子、硼酸盐多聚配阴离子和结构水分子相应热力学性质之和。该方法可称为基团贡献法，它广泛用于计算各种无机化合物的热力学性质，如硅酸盐、粘土矿物等。

Borate is one type of inorganic compounds which is widespread found in nature and synthesized in laboratory. It is of not only varied structural type,but also very good performance in material sciences. It's physical and chemical properties, especially, thermodynamic properties are very important for scientific research and industrial application. Based on the experimental results, we developed general equations to correlate and predict the thermodynamic properties of hydrated borates. This method could be regarded as one of group contribution method which is extensively used to calculate the thermodynamic properties of many kinds of inorganic compounds, such as silicates,clay minerals etc. According to the structural type, the thermodynamic properties of one hydrated borate and the sum of the contribution of the canon in aqueous solution,the borate polyanion,and water molecule to the corresponding thermodynamic properties.