Abstracts of annual meeting of The Clay Science Society of Japan
Online ISSN : 2433-0582
Print ISSN : 2433-0566
ISSN-L : 2433-0566
47th Annual meeting of The Clay Science Society of Japan
Session ID : B24
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Host: The Clay Science Society of Japan

Ab-initio calculation of kaolinite:
*Koichi SHIRAKI, Katsuyuki KAWAMURA, Kazue TAZAKI
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Abstract
Electronic structure calculation of kaolinite was carried out by means of ab-initio program, SIESTA-0.15. An attempt to reproduce the crystal structre of kaolinite was made. Interatomic potential model fitted to the results of ab-initio calculations is developping, which would lead to precise large scale simulation of classical MD.
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© 2003 The Clay Science Society of Japan
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