论文部分内容阅读
为了获得一个简单可靠、通用的化学火用计算模型 ,根据物质的结构、特征计算了烷烃和烯烃的化学火用 .将烷烃和烯烃按其结构分成 1 1种基团 ,并提出了基团点价的概念 .根据基团连接性指数提出了一个用于计算化学火用的数学模型 ,其形式为 E0x.ch( k J/ mol) =1 681 .83 1 5 ( 1 Ψ) +80 7.9762 .计算结果表明 ,最大误差小于 0 .2 8%,平均误差不大于 0 .0 69%.
In order to obtain a simple, reliable and generalized calculation model of chemical exergy, the chemical exergy of alkanes and alkenes was calculated according to the structure and characteristics of the materials. The alkanes and alkenes were classified into 11 groups according to their structure, Based on the group connectivity index, a mathematical model for the calculation of chemical exergy is presented in the form of E0x.ch (kJ / mol) = 1 681 .83 1 5 (1 Ψ) +80 7.9762. The calculation results show that the maximum error is less than 0.28% and the average error is not more than 0.069%.