Phase Change Materials Phase Change Materials for Heat Storage for Heat Storage

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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

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General Outline

1. 1. New PCMs based on ionic New PCMs based on ionic liquids

liquids

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

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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

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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

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1. New PCMs based on ionic liquids

0 50 100 150

10 20 30 40 50 60 70

T_m=73.019℃ Delta H=141.871 J/g

Heat Flow/(mW/mg)

Temperture/(℃) 0 50 100 150

20 30 40 50 60 70

T_m=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

T_m=72.627℃

Delta H=139.048 J/g

Heat Flow/(mW/mg)

Temperture/(℃)

0 50 100 150 200

10 20 30 40 50 60

T_m=71.601℃ Delta H=140.611 J/g

Heat Flow/(mW/mg)

Temperture/(℃)

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2. QSPR study for fusion heat of ionic liquids

**Gaussian 03 with a B3LYP function and a 6-31G* basis set**

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2. QSPR study for fusion heat of 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

Hcal m(kJ/mol)

H^exp_m (kJ/mol)

experimental and calculated heat of fusion for 44 ionic liquids

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2. QSPR study for fusion heat of ionic liquids

For different kinds of ionic liquids:

Correlation and prediction for heats of fusion

0 20 40 60 80

H^exp_m(kJ/mol)

Hcal m(kJ/mol)

Correlation dataset Prediction dataset

0 20 40 60

H^exp_m(kJ/mol)

Hcal m(kJ/mol)

0 10 20 30 40 50 60 70

H^exp_m(kJ/mol)

Hcal m(kJ/mol)

0 10 20 30 40 50 60

H^exp_m(kJ/mol)

Hcal m(kJ/mol)

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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

201010150482.0

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Phase Change Materials Phase Change Materials for Heat Storage for Heat Storage

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