化工学报2019，Vol.70Issue(4)：1254-1263,10.DOI:10.11949/j.issn.0438⁃1157.20181271
应用势能极小原理有限元解法的一元醇液体热导率估算
Estimation of thermal conductivity of liquid alcohols using finite element solution based on principle of minimum potential energy
摘要
Abstract
Application of the finite element method of minimum potential energy principle, the displacement vector caused by each carbon-oxygen atom electronegativity difference in each molecule structure is obtained, and with the heavy atoms matrix weighted by Mulliken charge for the corresponding operation, molecular charge parameters was obtained. And then combining with molecular structure natural frequency, the temperatures, and 264 liquid thermal conductivity data of 23 alcohols such as alkane alcohols and naphthenic alcohols, aromatic alcohols, phytol, a 3-parameter nonlinear alcohols organic liquid thermal conductivity estimation model was developed . The model shows that the correlation coefficient between the experimental value and calculated value of the model r > 0.98, Standard error s<3.98 mW/(m·K), F test value F>2111. The model was used to calculate thermal conductivity of external prediction set which included 20 thermal conductivity data of tetranheptanol, tetradecanol and 2-octanol at different temperatures. For prediction set, the mean absolute error between the calculated results and the experimental values was 2.66 mW/(m·K) and the average relative error was 1.74%. The results show that the new method is significantly better than the Sastri and Latini estimation methods.关键词
醇/热导率/热力学性质/有限元方法/势能极小原理Key words
alcohol/thermal conductivity/thermodynamic properties/finite element method/principle of minimum potential energy分类
化学化工引用本文复制引用
刘万强,陆海霞,刘凤萍,陈冠凡,胡田,岳明,仇明华..应用势能极小原理有限元解法的一元醇液体热导率估算[J].化工学报,2019,70(4):1254-1263,10.基金项目
国家自然科学基金项目(51820105009,51536005,51521004) （51820105009,51536005,51521004）
