两相滴定法研究溶剂萃取机理的通用计算机程序

A General Computer Program for the Study of Mechanism of Chelate Extraction with the Method of Two-Phase pH Titrations

基于Marquardt—Fletcher改进的Gauss—Newton法,编写了1个从pH滴定结果计算酸性萃取剂在两相溶液中的分配常数、在水溶液中的电离常数及其金属络合物在水相和有机相中形成常数的通用计算机程序SCTPT。本程序能计算含有20个M_iA_iH_k型络合物存在的两相体系,对初值无严格要求,可在4～15个数量级内变化,并已用于PMBP--Cu^(2+),PMBPZn^(2+)的苯-水体系,结果满意。

A general computer program, SCTPT, written in FORTRAN IV, is described which uses Marquardt-Fletcher modification of Gauss-Newton method to calculate the stability constants of the type M;A;Hk in two-phase solution from the pH titrations. The minimization is perfomed with respect to the square of the titre and the analytical derivatives are employed. This program possesses high speed and good convergence.The close initial estimates are not required and can be varied in a range of 4-15 orders of magnitude. This program has been tested on the Cu-PMBP and Zn-PMBP extraction systems and found to be very convenient for use and gives satisfactory results.