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Binding Force Between Clay Mineral and Water Molecules by Semiempirical Molecular Orbital Calculation

Published online by Cambridge University Press:  10 February 2011

S. Nagasaki ,
Y. Umemura ,
M. Todoriki ,
S. Tanaka  and
A. Suzuki
S. Nagasaki
Affiliation:
Department of Quantum Engineering and Systems Science, The School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, JAPAN, [email protected]
Y. Umemura
Affiliation:
Department of Quantum Engineering and Systems Science, The School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, JAPAN
M. Todoriki
Affiliation:
Department of Quantum Engineering and Systems Science, The School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, JAPAN
S. Tanaka
Affiliation:
Department of Quantum Engineering and Systems Science, The School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, JAPAN
A. Suzuki
Affiliation:
Department of Quantum Engineering and Systems Science, The School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, JAPAN
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Abstract

We evaluate the charge distribution on the surface of a model cluster which simulates a 2:1 type clay mineral and the binding forces between the model cluster surface and water molecules with semi-empirical molecular orbital method (MOPAC). It is found that the negative charge is not localized on the oxygen atoms of the model cluster surface. We calculate the binding forces acting on the water molecules in model cluster-water system and compare them with the binding forces of solid and liquid phases of water. We qualitatively discuss the binding force acting on the water molecule directly sorbed on the model cluster surface and the binding force acting on the water molecule which is not sorbed on the model cluster surface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 506: Symposium – Scientific Basis for Nuclear Waste Management XXI , 1997 , 423
Copyright
Copyright © Materials Research Society 1998

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References

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