基于改进的Franklin法估算标准生成吉布斯自由能应用于水体有机污染物降解的应用研究

Using improved Franklin method to estimate free Gibbs energy applied to dealing with organic pollutants in water

目前,水体常见有机污染物的标准热力学数据不全,使得水体中有机污染物平衡常数无法获取,造成有机污染物降解的化学反应方程可行性无法确定。以探求水体中生成吉布斯自由能ΔfGθ未知的常见有机污染物为目标,采用改进的Franklin法对已知生成吉布斯自由能的有机物进行估算并比对,结果显示,相对误差在10%左右,因此将改进的Franklin方法应用于ΔfGθ未知的有机污染物,根据基团贡献计算其ΔfGθ,进而获取平衡常数,并对水体中有机污染物降解过程中化学反应方程的可行性进行判定,为水体中有机污染物的降解机理提供参考。

Because of the lack of thermodynamics constant of organic pollutants in water,making obtain equilibrium constant and determine whether the equation of removing the organic pollutants in water is feasible becoming difficult. Aiming at obtaining Gibbs free energy of organic pollutants in water,using improved Franklin method to calculate ΔfG^θ,then comparing to the value that found in handbook of chemistry. The result showed that the relative error is about 10%. Apply improved Franklin method to calculate ΔfG^θ of organic pollutants that can not consult in handbook of chemistry,using the result to judge the feasibility of an equation and obtain equilibrium constant,then provide some reference for water treatment test.