Hostname: page-component-586b7cd67f-vdxz6 Total loading time: 0 Render date: 2024-11-28T16:31:13.606Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1 Ahn, J., Ikeda, T., Ohe, T., Kanno, T., Sakamoto, Y., Chiba, T., Tsukamoto, M., Nakayama, S., Nagasaki, S., Banno, K. and Fujita, T., J. At. Energy Soc. Japan 37, 59 (1995) (in Japanese).Google Scholar
2 Clay Handbook, edited The Japanese Socity of Clay, 2nd ed. (Gihodoshuppan, Tokyo, 1987), p. 108 (in Japanese).Google Scholar
3 Swartzen-Allen, S.L. and Matijevi'c, E., Chem. Rev. 74, 385 (1974).Google Scholar
4 Nakatsuji, H., Chem. Chemical Ind. 48, 811 (1995) (in Japanese).Google Scholar
5 Stewart, J.J.P., QCPE Bull. 9, 10 (1989).Google Scholar
6 Hirano, T. and Tanabe, K., Molecular Orbital Method MOPAC, 2nd ed. (Kaibundo, Tokyo, 1994) (in Japanese).Google Scholar
7 Matsue, N., Henmi, T. and Yoshinaga, N., Clay Science 30, 240 (1991) (in Japanese).Google Scholar
8 Nagasaki, S., Tanaka, S. and Suzuki, A., J. Nuc. Mat. 244, 29 (1997).Google Scholar
9 Umemura, Y., Thesis of Master Degree, The University of Tokyo (1997).Google Scholar
10 Fukui, K., Yonezawa, T. and Shingu, H., J. Chem. Phy. 20, 722 (1952).Google Scholar
11 Suck, S.H., Tetrahedron 44, 7373 (1988); Theor. Chem. Acta 70, 3 (1986).Google Scholar
12 Choe, M.S., Tetrahedron 44, 7379 (1988).Google Scholar
13 Torikai, Y., Sato, S. and Ohashi, H., in Scientific Basis for Nuclear Waste Management XVIII, edited by Murakami, T. and Ewing, R.C. (Material Research Society, Pittsburgh, 1995) pp. 321–328.Google Scholar
14 Kozaki, T., Sato, H., Fujishima, A., Sato, S. and Ohashi, H., Radioactive Waste Res. 3, 25 (1996) (in Japanese).Google Scholar