应用三次自然样条函数计算二元系数活度系数

来源期刊：中南大学学报(自然科学版)1987年第5期

论文作者：黄培云

文章页码：529 - 536

关键词：二元体系； 活度； 相图； 样条函数； 数值计算； 计算机应用； 活度系数

Key words：binary system； activity； phase diagram； spline function； numerical computation； computer applications； Free terras； activity coefficient

摘    要：使用三次自然样条函数能够在微型电子计算机上由二元系数据迅速而且准确地计算出该二元系任意成份的活度系数。通过与数学模型计算结果对比,对具有正偏差的Cu-Fe系、具有负偏差的Fe-Ni系,与先具与正偏差继而又具有负偏差的Ag-Bi系进行检验。结果证实通过样条函数计算二元系任意成份的活度系数效果都很好。一般情况下在X=0.1—0.9范围内计算相对误差可小于5%。有时可小于1—2%。

Abstract: Cubic natural functions S（x） are sucessfully used on micro-computers to calculate the activity coefficients r_A,B of binary A-B systems. Binary Cu-Fe which shows positive deviations, binary Fe-Ni which shows negative deviations, and binary Ag-Bi which shows first positive and then negative deviations, are chosen as examples. The results of calculations are tabulated and compared with calculated results obtained by means of known mathematical models. Results show that calculated activity coefficients by means of spline functions are very accurate with relative errors usually less than 5%, sometimes less than 1-2% in favorable cases.