摘要
以对应态基团贡献法CSGC-RE方程为模型,利用Matlab优化程序,以烷烃为例说明Matlab在计算纯物质蒸气压的应用。对包括烷烃、烯烃、环烃、芳香族、卤代烃、含氧物质、含硫物质、含氮物质等22类533种物质计算后误差分布进行了统计,计算结果表明这种方法是有效的,而且大大减轻了进行复杂算法设计的工作量。
Taking corresponding state group contribution method CSGC-RE equation as the model, applying optimization in Matlab, and using alkanes as example, the application of Matlab in calculation of vapor pressures for pure substances was described. In this work, error distribution statistics after computation was made for 553 compounds in 22 kinds of substances, including alkanes, alkenes, cyclic hydrocarbons, aromatics, halohydrocarbons,and compounds containing oxygen, sulfur and nitrogen etc. The result of calculation indicates that this kind of method is efficient as well as releases the workload designed in complicated algorithm.
出处
《计算机应用与软件》
CSCD
2009年第3期24-25,28,共3页
Computer Applications and Software
基金
国家自然科学基金资助项目(20676101)
关键词
MATLAB
优化计算
有机物蒸气压
CSGC方程
Matlab Optimization computation Vapor pressure of organic compound Corresponding state group contribution （CSGC） equation
