Phase Change Materials Phase Change Materials
for Heat Storage for Heat Storage
Jiqin Zhu Jiqin Zhu
Status and plans for activities at Beijing University of Chemical Technology
2010-12-13
General Outline
1. 1. New PCMs based on ionic New PCMs based on ionic liquids
liquids
2. Quantitative structure–
2. Quantitative structure–
property relationship (QSPR) property relationship (QSPR) study for fusion heat of ionic study for fusion heat of ionic
liquids liquids
3. Publication and patent 3. Publication and patent
application application 4. Next plan
4. Next plan
1. New PCMs based on ionic liquids Di-cationic ionic liquids:
Di-cationic ionic liquids:
R1=H , methyl
R2=methyl, ethyl or butyl
X=Br , Cl
1. New PCMs based on ionic liquids
No Name Melting
point, ℃ Heat of fusion, J/g
1 Butyl-caprolactam bromide 73 141.9
2 hexyl-caprolactam bromide 72 137.0
3 1,1-bis(caprolactam-1-yl) methane chloride 70.2 123.0 4 1, 1-bis(3-methylimidazolium-1-yl) methane
chloride 272.5 122.3
5 1, 2-bis(3-methylimidazolium-1-yl) ethane chloride 128 22.5 6 1,2-bis(2,3-dimethylimidazolium-1-yl) ethane
chloride 101 54.1
7 1,2-bis(caprolactam-1-yl) ethane chloride 72.6 139.0 8 1,4-bis(3-methylimidazolium-1-yl) butane bromide 73.1 114.4 9 1,4-bis(caprolactam-1-yl) butane bromide 63.2 126.3 10 1,4-bis(caprolactam-1-yl) butane chloride 71.6 140.6
1. New PCMs based on ionic liquids
0 50 100 150
10 20 30 40 50 60 70
Tm=73.019℃ Delta H=141.871 J/g
Heat Flow/(mW/mg)
Temperture/(℃) 0 50 100 150
20 30 40 50 60 70
Tm=72.093℃ Delta H=137.017J/g
Heat Flow/(mW/mg)
Temperture/(℃)
0 50 100 150 200 250
10 20 30 40 50 60 70
Tm=72.627℃
Delta H=139.048 J/g
Heat Flow/(mW/mg)
Temperture/(℃)
0 50 100 150 200
10 20 30 40 50 60
Tm=71.601℃ Delta H=140.611 J/g
Heat Flow/(mW/mg)
Temperture/(℃)
2. QSPR study for fusion heat of ionic liquids
Gaussian 03 with a B3LYP function and a 6-31G* basis set
Gaussian 03 with a B3LYP function and a 6-31G* basis set
2. QSPR study for fusion heat of ionic liquids
For 44 ionic liquids:
For 44 ionic liquids:
35.4413 0.0334 0.0285 1.0263 0.0207
0.0813 23.5736 11.5146 0.2302 3.9929
m w i HOMO
LUMO cation anion m H
M
C C V L
2 0.7537, 11.56, . . 7.7873
R F S D
0 20 40 60
0 20 40 60
Hcal m(kJ/mol)
Hexpm (kJ/mol)
experimental and calculated heat of fusion for 44 ionic liquids
2. QSPR study for fusion heat of ionic liquids
For different kinds of ionic liquids:
For different kinds of ionic liquids:
Correlation and prediction for heats of fusion
0 20 40 60 80
0 20 40 60 80
Hexpm(kJ/mol)
Hcal m(kJ/mol)
Correlation dataset Prediction dataset
0 20 40 60
0 20 40 60
Hexpm(kJ/mol)
Hcal m(kJ/mol)
Correlation dataset Prediction dataset
0 10 20 30 40 50 60 70
0 10 20 30 40 50 60 70
Hexpm(kJ/mol)
Hcal m(kJ/mol)
Correlation dataset Prediction dataset
0 10 20 30 40 50 60
0 10 20 30 40 50 60
Hexpm(kJ/mol)
Hcal m(kJ/mol)
Correlation dataset Prediction dataset
3. Publication and patent application
Publication:
Liguang Bai, Jiqin Zhu*, Biaohua Chen, Chengyue Li and
Weiyang Fei. Applications of ionic liquids in heat transfer and heat storage process. Journal of Chemical Industry & Engineering
(China),2010, 61(12): 3037-3043.
Patent application (in Chinese):
一种离子液体基复合相变蓄热材料及其制备方法