分子热力学前沿基础研究领域中的新理论9:烃类和羧酸的常沸点理论方程  

In the leading basic research of molecular thermodynamics new theory 9: a theoretical equation for the normal boiling point of hydrocarbons and carboxylic acids

作　　者：张克武[1] 张宇英[1] 

机构地区：[1]东北师范大学化学学院

出　　处：《黑龙江大学自然科学学报》2006年第1期12-17,共6页Journal of Natural Science of Heilongjiang University

基　　金：国家自然科学基金资助项目(29746002);吉林省应用基础基金资助项目;首钢总公司赞助

摘　　要：应用分子力学理论揭示出烃类和羧酸等的正常沸点Tb这一物理现象中的物理规律性,从而提出其正常沸点的理论方程,物理意义明确,经用链烃,环烃和羧酸等的298个纯质的实测值验算,平均误差为0.35%,误差≤1%的占总数的98.65%,而本法精度比国际学术界中最优秀的Marrero-Pardillo(M-P)高5.7倍,这是分子热力学和过程科学交叉学科领域基础研究中的一个重大的突破。再次证明氩模型理论对价值重大的工程物性计算化学的发展有很大指导价值。In the point of view of molecule force theory, the physical regularity reflected in physical phenomenon of the normal boiling point for open chain, aromatic, alicyclic hydrocarbons and carboxylic acids, a new theoretical equation of the normal boiling point for them is proposed. When applied to 298 pure substances, its average error was only 0. 35% and it reached high level in the range of experimental allowable error. Its accuracy is about 5.7 times as high as M - P method recommended by Prausnitz in 2001. This method only requires pure substance＇ s structure formula and molecular weight to calculate Tb, accurately, directly. The fact that structural parameters derived from six saturated chain paraffins can be applied to open chain, aromatic, alicyclic hydrocarbons and carbox- ylic acids, clearly infer that the derivation has a good theoretical background. As stated -- the parameters have clear and definite physical meaning and can be used to predict new experimental facts a priori, thus Eq 3 is considered to be a theoretic formula. There is an important advance and breakthrough in across research field of molecule thermodynamics and process science.

关 键 词：正常沸点 氩模型理论 分子力学 理论方程 

分 类 号：O621.3[理学—有机化学] O621.24[理学—化学]