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本文发展了一种将相图和其它相关的热力学性质放在一起关联的综合方法并实现了计算机程序化。该方法基于广义最小二乘原理,可以同时考虑多种不同来源、不同性质的原始数据,于同一拟合过程中得到所有的未知参数。结果,能够更加充分合理地利用原始数据,提取更多的信息,并且保证拟合结果在体系内彼此相容。对于线性拟合,文中给出一种由焓项、熵项和其他项三个加权部分构成的通用拟合关系式,以用于常见各类热力学性质和相平衡数据的变换。文中还给出回归Marquart二步参数优化法的结构框图和若干应用实例。
In this paper, we develop an integrated approach that brings together phase diagrams and other related thermodynamic properties together and realizes computer programming. Based on the principle of generalized least squares, this method can consider many kinds of original data with different sources and different properties simultaneously, and get all the unknown parameters in the same fitting process. As a result, the raw data can be used more fully and reasonably, more information can be extracted, and the fitting results can be made compatible with each other in the system. For the linear fitting, a universal fitting formula consisting of three weighted parts of enthalpy, entropy and other items is given for the transformation of common thermodynamic properties and phase equilibrium data. In the paper, the structural block diagram and some application examples of the two-step optimization method of Marquart regression are given.