Estimation of thermal conductivity of liquid alcohols using finite element solution based on principle of minimum potential energy

LIU Wanqiang; LU Haixia; LIU Fengping; CHEN Guanfan; HU Tian; YUE Ming; QIU Minghua

doi:10.11949/j.issn.0438-1157.20181271

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Estimation of thermal conductivity of liquid alcohols using finite element solution based on principle of minimum potential energy

Thermodynamics | 更新时间：2026-07-24

- Estimation of thermal conductivity of liquid alcohols using finite element solution based on principle of minimum potential energy
- CIESC Journal Vol. 70, Issue 4, Pages: 1245-1254(2019)
- 作者机构：
  
  1.湖南科技大学化学化工学院，湖南湘潭 411201
  2.理论有机化学与功能分子教育部重点实验室，湖南湘潭 411201
  3.湖南省高校QSAR/QSPR重点实验室，湖南湘潭 411201
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20181271
  CLC： O 642.1;TQ 013.1
- Received：29 October 2018，
  
  Revised：2018-12-24，
  
  Online First：15 June 2020，
  
  Published：12 April 2019
- 稿件说明：
移动端阅览
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): 1245-1254

LIU Wanqiang, LU Haixia, LIU Fengping, CHEN Guanfan, HU Tian, YUE Ming, QIU Minghua. Estimation of thermal conductivity of liquid alcohols using finite element solution based on principle of minimum potential energy[J]. CIESC Journal, 2019, 70(4): 1245-1254
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): 1245-1254 DOI： 10.11949/j.issn.0438-1157.20181271.

LIU Wanqiang, LU Haixia, LIU Fengping, CHEN Guanfan, HU Tian, YUE Ming, QIU Minghua. Estimation of thermal conductivity of liquid alcohols using finite element solution based on principle of minimum potential energy[J]. CIESC Journal, 2019, 70(4): 1245-1254 DOI： 10.11949/j.issn.0438-1157.20181271.

摘要

应用势能极小原理的有限元解法，求解每个醇类化合物分子结构碳-氧原子电负性差所引起的位移矢量，并与每个分子结构中各重原子Mulliken电荷矩阵作相应的运算，可得到分子电荷参量，结合分子结构固有频率(基频、总频)、温度参量，利用链烷醇、环烷醇、芳醇、叶绿醇等23个醇不同温度下的264个液体热导率实验数据，建立了电荷参量、分子结构固有频率和温度参数的3参量非线性一元醇类液体热导率估算模型。该模型对训练集的计算值和实验值的相关系数

0.98，标准误差

3.98 mW/(m·K)，F检验值

2111；对外部预测集特庚醇、十四醇和2-辛醇在不同温度下的20个液体热导率进行估算，预测结果与实验数值的平均绝对误差为2.66 mW/(m·K)，平均相对误差为1.74%。结果表明新方法明显优于Sastri 和Latini估算方法。

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 obt

ained. 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

0.98

Standard error

3.98 mW/(m·K)

F test value

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

Keywords

references

Shearer E C . Physical properties of primary alcohols: an experience in physical chemistry [J ] . J. Chem. Educ. , 1974 , 51 ( 2 ): 140 - 148 .

Mccullough B T . Analysis of alcohols [J ] . J. Chem. Educ. , 1984 , 61 ( 1 ): 68 - 76 .

Jacobse L , Vink S O , Wijngaarden S , et al . Heterogeneous catalytic oxidation of simple alcohols by transition metals [J ] . J. Chem. Educ. , 2017 , 94 ( 9 )： 1285 - 1287 .

Vargaftik N B . Handbook of Thermal Conductivity of Liquids and Gases [M ] . Boca Raton FL : CRC Press , 1994 : 358 .

Lide D R . CRC Handbook of Chemistry and Physics [M ] . Boca Raton FL : CRC Press , 2010 : 2766 .

Gharagheizi F , Eslamimanesh A , Sattari M , et al . Evaluation of thermal conductivity of gases at atmospheric pressure through a corresponding states method [J ] . Ind. Eng. Chem. Res. , 2012 , 51 ( 9 ): 3844 - 3849 .

Baroncini C , Filippo P , Latini G , et al . Organic liquid thermal conductivity: a prediction method in the reduced temperature range 0.3 to 0.8 [J ] . Int. J. Thermophys , 1981 , 2 ( 1 ): 21 - 38 .

Klaas D M , Viswanath D S . A correlation for the prediction of thermal conductivity of liquids [J ] . Ind. Eng. Chem. Res. , 1998 , 37 ( 5 ): 2064 - 2068 .

Rodenbush C M , Viswanath D S , Hsieh F . A group contribution method for the prediction of thermal conductivity of liquids and its application to the Prandtl number for vegetable oils [J ] . Ind. Eng. Chem. Res. , 1999 , 38 ( 11 ): 4513 - 4519 .

Krauss R , Stephan K . Thermal conductivity of refrigerants in a wide range of temperature and pressure [J ] . J. Phys. Chem. Ref. Data , 1989 , 18 ( 1 ): 43 - 76 .

Müller K , Arlt W . An estimation method for thermal conductivity in the fluid phase [J ] . J. Chem. Eng. Data , 2014 , 59 ( 4 ): 946 – 953 .

张玉英 , 张克武 . 分子热力学性质手册——计算方法与最新实验数据 [M ] . 北京 : 化学工业出版社 , 2009 : 205 - 238 .

Zhang Y Y , Zhang K W . Handbook for Thermodynamics Properties of Molecules: Calculation Method and Latest Experimental Data [M ] . Beijing : Chemical Industry Press , 2009 : 205 - 238 .

马沛生 . 有机化合物实验物性数据手册——含碳、氢、氧、卤部分 [M ] . 北京 : 化学工业出版社 , 2006 : 594 - 600 .

Ma P S . Handbook for Exprimental Properties Data of Organic Compounds: Section of Carbon, Hydrogen, Oxygen and Halogens [M ] . Beijing : Chemical Industry Press , 2006 : 594 - 600 .

Poling B E , Prausnitz J M , Oconnell J P . The Properties of Gases and Liquids [M ] . Boston : McGraw-Hill Companies Inc ., 2001 : 594 - 600 .

França J M P , Lourenço M J V , Murshed S M S , et al . Thermal conductivity of ionic liquids and ionanofluids and their feasibility as heat transfer fluids [J ] . Industrial & Engineering Chemistry Research , 2018 , 57 ( 18 ): 6516 - 6529 .

Liu W Q , Lu H X , Cao C Z , et al . An improved quantitative structure property relationship model for predicting thermal conductivity of liquid aliphatic alcohols [J ] . J.Chem. Eng. Data , 2018 , 63 ( 12 ): 4735 – 4740 .

França J M P , Lourenço M J V , Murshed S M S , et al . Thermal conductivity of ionic liquids and ionanofluids and their feasibility as heat transfer fluids [J ] . Ind. Eng. Chem. Res. , 2018 , 57 ( 18 )： 6516 - 6529 .

Werner M , Baars A , Eder C , et al . Thermal conductivity and density of plant oils under high pressure [J ] . Ind. Chem. Eng. Data , 2008 , 53 ( 7 )： 1444 - 1452 .

仇明华 , 刘万强 , 刘凤萍 , 等 . 用分子结构有限元分析方法估算多类芳烃的液体热导率 [J ] . 过程工程学报 , 2018 , 18 ( 1 ): 196 - 201 .

Qiu M H , Liu W Q , Liu F P , et al . Estimation of thermal conductivity of liquid aromatic hydrocarbons using finite element analysis method in molecular structure [J ] . The Chinese Journal of Process Engineering , 2018 , 18 ( 1 ): 196 - 201 .

仇明华 , 刘万强 , 岳明 , 等 . 分子结构力学有限元分析方法估算多元醇液体热导率 [J ] . 分子科学学报 , 2018 , 34 ( 1 ): 1 - 8 .

Qiu M H , Liu W Q , Yue M , et al . Estimation of thermal conductivity of Polyols in liquid using finite element analysis in molecular structural mechanics [J ] . Journal of Molecular Science , 2018 , 34 ( 1 ): 1 - 8 .

仇明华 , 刘万强 , 陈冠凡 , 等 . 用振动力学有限元分析方法估算多类烃的液体热导率 [J ] . 化工学报 , 2016 , 67 ( 7 ): 2672 - 2678 .

Qiu M H , Liu W Q , Chen G F , et al . Conductivity estimates of liquid hydrocarbons by finite element analysis in vibration mechanics [J ] . CIESC Journal , 2016 , 67 ( 7 ): 2672 - 2678 .

仇明华 , 谢文林 , 刘凤萍 , 等 . 一种磺酰胺类碳酸酐酶Ⅱ抑制剂3D-QSAR分析新方法 [J ] . 化学学报 , 2010 , 68 ( 24 ): 2581 - 2589 .

Qiu M H , Xie W L , Liu F P , et al . A new method of 3D-QSAR anlysis for carbonic anhydrase Ⅱ inhibitors [J ] . Acta Chimica Sinica , 2010 , 68 ( 24 ): 2581 - 2589 .

赵经文 , 王宏钰 . 结构有限元分析 [M ] . 北京 : 科学出版社 , 2002 .

Zhao J W , Wang H Y . Finite Element Analysis for Structures [M ] . Beijing : Science Press , 2002 .

周昌玉 , 贺小华 . 有限元分析的基本方法及工程应用 [M ] . 北京 : 化学工业出版社 , 2006 .

Zhou C Y , He X H . Basic Method of Finite Element Analysis and Application in Engineering [M ] . Beijing : Chemical Industry Press , 2006 .

李时丰 . 原子参数与原子性质 [M ] . 长沙 : 湖南科学出版社 , 1982 .

Li S F . Atomic Parameter and Element Properties [M ] . Changsha : Hunan Science Press , 1982 .

林梦海 . 量子化学计算方法与应用 [M ] . 北京 : 科学出版社 , 2004 .

Lin M H . Quantum Chemistry Computing Method and Application [M ] . Beijing : Science Press , 2004 .

Devendra M E A . The X —C··· Y ( X = O/F, Y = O/S/F/Cl/Br/N/P) “carbon bond” and hydrophobic interactions [J ] . Physical Chemistry Chemical Physics: PCCP , 2013 , 15 ( 34 ): 14377 - 14383 .

Wang B , Yi H , Xu K , et al . Prediction of the self-accelerating decomposition temperature of organic peroxides using QSPR models [J ] . Journal of Thermal Analysis & Calorimetry , 2017 , 128 ( 1 ): 399 - 406 .

刘延柱 . 弹性细杆的非线性力学——DNA力学模型的理论基础 [M ] . 北京 : 清华大学出版社 , 2006 : 15 - 18 .

Liu Y Z . Nonlinear Mechanics of Thin Elastic Rod: Theoretical Basis of Mechanical Model of DNA [M ] . Beijing : Tsinghua University Press , 2006 : 15 - 18 .

Kattan P I . MATLAB Guide to Finite Elements [M ] . Heidelberg : Springer-Verlag , 2003 .

方同 , 薛璞 . 振动理论及应用 [M ] . 西安 : 西北工业大学出版社 , 2002 : 99 - 125 .

Fang T , Xue P . Vibration Mechanics and Application [M ] . Xi'an : NWPU Press , 2002 : 99 - 125 .

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