基于Python对脂肪酸/醇二元相变材料的理论计算  

Theoretical Calculation of Binary Phase Change Materials of Fatty Acid/Alcohol Based on Python

作　　者：刘启元 董金美[1,2] 常成功 贾利蕊[4] 徐杨远翔 赵昱鑫 文静 肖学英 郑卫新[1,2] LIU Qiyuan;DONG Jinmei;CHANG Chenggong;JIA Lirui;XU Yangyuanxiang;ZHAO Yuxin;WEN Jing;XIAO Xueying;ZHENG Weixin(Key Laboratory of Comprehensive and Highly Efficient Utilization of Salt Lake Resources,Qinghai Institute of Salt Lake,Chinese Academy of Sciences,Xining 810008,China;Key Laboratory of Salt Lake Resources Chemistry of Qinghai Province,Xining 810008,China;University of Chinese Academy of Science,Beijing 100049,China;Qinghai Agricultural Product Quality and Safety Inspection Center,Xining 810000,China)

机构地区：[1]中国科学院青海盐湖研究所,中国科学院盐湖资源综合高效重点实验室,西宁810008 [2]青海省盐湖资源化学重点实验室,西宁810008 [3]中国科学院大学,北京100049 [4]青海省农产品质量安全检测中心,西宁810000

出　　处：《材料导报》2022年第S02期441-445,共5页Materials Reports

基　　金：中国科学院西部青年学者项目(2022000018);中国科学院青年创新促进会(2019423);青海省自然科学基金应用基础研究(2020-ZJ-746,2021-ZJ-750)。

摘　　要：基于最低共熔理论,利用Python软件生成MET-2程序,模拟计算了五种脂肪酸和四种脂肪醇复合后的质量配比、相变温度、潜热值和单位价格,得到36种二元复合相变材料(BCPCM)的理论值。为验证Python软件模拟理论值的准确性,任意选取其中的11种质量配比组合进行低共熔混合制备,利用DSC测定其热物性,对比实测值与理论值,计算两者的相对偏差。从中选取相对偏差较大的CA/SA和LA/PA两种BCPCM按低共熔配比上下10%调节,以期获得与理论值拟合更好的实测值。结果表明,36种BCPCM的理论相变温度为12.36~54.01℃,潜热值为157.64~225.78 J/g,DSC测得的11种BCPCM的相变温度为19.35~56.85℃,潜热值为150.1~193.7 J/g,实测值与理论值存在一定的相对偏差,其中相变温度相对偏差为1%~16%,潜热值相对偏差为1%~10%。选取相对偏差较大的CA/SA和LA/PA经过配比调节实验,得到的熔化温度、熔化潜热的实际值与理论值相对偏差均小于4%。FTIR结果显示,二元复合物的化学键与其单物质相同,并没有出现新的化学键,说明两种物质之间没有发生化学反应。本研究的BCPCM在低温相变储能材料领域具有较好的应用前景。Based on the minimum eutectic theory,Python software was used to generate the MET-2 program,and the mass ratio,phase transition temperature,latent heat value and unit price of five fatty acids and four fatty alcohols were simulated.The theoretical values of 36 binary composite phase change materials(BCPCM)were obtained.In order to verify the accuracy of the theoretical values simulated by Python software,11 kinds of mass ratio combinations were randomly selected for low eutectic mixture preparation.DSC was used to measure their thermal properties,and the relative deviation between the measured values and the theoretical values was calculated.The CA/SA and LA/PA BCPCM with large relative deviation were selected and adjusted to±10%above and below the low eutectic ratio,in order to obtain better fitting with the theoretical values.The results show that the theoretical phase transition temperature range of 36 BCPCM is 12.36—54.01℃,and the latent heat value range is 157.64—225.78 J/g.The phase transition temperature range of 11 BCPCM measured by DSC is 19.35—56.85℃,and the latent heat value range is 150.1—193.7 J/g.There is a certain relative deviation between the measured value and the theoretical value,in which the relative deviation of phase transition temperature ranges from 1%to 16%,and the relative deviation of latent heat value ranges from 1%to 10%.The relative deviations of CA/SA and LA/PA with large relative deviations were selected,and the relative deviations of actual and theoretical values of melting temperature and latent heat obtained were less than 4%after proportion-adjustment experiments.FTIR results showed that the chemical bonds of the binary compound were the same as those of the single substance,and no new chemical bonds appeared,indicating that there was no chemical reaction between the two substances.The BCPCM studied in this paper has a good application prospect in the field of cryogenic phase change energy storage materials.

关 键 词：最低共熔理论 Python软件 脂肪酸 脂肪醇 BCPCM 

分 类 号：TK02[动力工程及工程热物理]