%A GAO Shuo;CAO Chen-Zhong
%T A Topological-Quantum Method for the Estimation of the Thermal Conductivity of Liquid Alkanes
%0 Journal Article
%D 2006
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20061209
%P 1478-1483
%V 22
%N 12
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_23734.shtml}
%8 2006-12-06
%X The strength that the nucleus attracts the valence electrons in alkane molecules can be scaled by the eigenvalues of the bond orbital-connection matrices of C—C and C—H bonds. Using the above two kinds of eigenvalues, the branching parameter of alkane molecules and temperature parameter, a four-parameter equation was developed to fit the thermal conductivity λ of a training set with 45 alkanes bearing 5 to 24 carbon atoms:
λ=0.7568−0.2728(ΣX1CC)/NC—C+1.5171(ΣX1CH)/NC—H+7.4×10−5ΣSij+2.0966T −0.4
The standard error between the estimation values by above equation and the experimental values is only 0.0033 W•m−1•K−1 and the relative average error is only 2.11%. Further, the thermal conductivities of 9 another alkanes excluded in the training set were predicted with the obtained model, and the predicted relative average error is only 1.64%, which is within the experimental uncertainties. Therefore it is expected that this model can be used to estimate and predict the thermal conductivity of liquid alkanes whose λ values have not been measured by experiments.