摘要
分析了马编中临界温度Tc估算法精度低下的原因。根据前文[1]和本工作,证明MXXC式,Joback式(和Ambrose式精度相近)和张克武式三个方法的精度之比约为0.76:1.06:2.00,论证了马沛生、张建候等两个临界性质基团法的局限性,溯本求源批评了Ambrose,Blenson等的基团法,应用有机分子的半金属结构理论,阐明基团法的“出路”从根本上说不是基团划分的“细”或改善基团的划分问题。基团法的新方向应该是,从理论上解决分子中全部原子间的相互作用和分子整体性制约的影响难题,使基团法上升到理论高度-结构参数法。
The cause of the low accuracy of the methods for calculation critical temperature in 'Handbook of basic data of petrochemical industries -sequel edition' was analysed. Based on reference1'1 and caculation, the accuracy of methods of MXXC, Joback, and ZHANG Ke-wu theoretic formula is verified in a ratio of about 0.76:1.06:2.0. Its accuracy is over 2 times higher than that of the Ambrose method, recommended by Reid et al. According to the semi-metal structural theoretical - model of organic molecules and the theory of substance structure and taking into consideration the interactions among all the atoms of a molecule and restrictions in a whole molecule which depend on the electron effect. It was showed that there are great limitations of the groups contribution of MXXC, Ambrose, Benson et al, and new development in groups contribution which not hitherto suggested -structural parameters method is proposed.
出处
《黑龙江大学自然科学学报》
CAS
2002年第4期82-90,共9页
Journal of Natural Science of Heilongjiang University
基金
国家自然科学基金委员会科学部主任基金资助项目(29746002)
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