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The Research on Glass Transition Temperature of Ionic Liquids Using DFT Method

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Abstract:

The diameters of 22 ionic liquids and radius of their cations and anions were calculated by DFT method. The calculation method of distance between cation and anion was set up according their diameters and radius. The relationship between glass transition temperature of ionic liquids and above parameters was investigated using multiple linear regression method and the correlation coefficient was 0.96. The model provided theory methods to calculate glass transition temperature of different ionic liquids.

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Periodical:

Advanced Materials Research (Volumes 791-793)

Pages:

419-422

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.791-793.419

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Online since:

September 2013

Authors:

Li Zhao, Zhi Jian He, Xin Tang

Keywords:

DFT Method, Glass Transition Temperature, Multiple Linear Regression, Onic Liquid

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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