Method of Minimizing the Global Free Energy with SUMT Program
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摘要: 用改進的SUMT方法編寫的FORTRON程序,對等式約束的化學平衡的最小自由能問題求解,精度優于同類程序,并可用于普通微機。改進的主要部分是強迫等式約束達到一定的精度后,主程序進入收斂判斷。Abstract: By improving on the FORTRON program of SUMT, the algorithm of minimizing the global free energy of the system (G), which is the nonlinear programming with equality constraints, have solved. The precision of the algorithm is higher than the others. The program suit to PC computers. The main parts improved on the program is that equality constraints must be forced to a specified precision, before the main program converges.
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Key words:
- SUMT /
- minimizing the global G /
- chemical equilibrium
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