Theoretical studies on VPI-5. 3. The MS-Q force field for aluminophosphate zeolites Academic Article

abstract

• Aluminophosphate zeolite is an artificial material which shows strange hydrophilicity. We have been investigating the reason by quantum mechanics, and found that the hydrophilicity of this zeolite depended on the local geometric deformation, and speculated that the site-specific hydrophilicity might be explained by differences in the stiffness of the local deformation determined by the location with the pore structure. In order to test these ideas, we construct a reliable force field based on the new MS-Q approach developed by Demiralp, Cagin, and Goddard. Our force field well reproduces the experimental structure of VPI-5. 1999 Elsevier Science B.V. All rights reserved.

authors

• Cagin, Tahir

published proceedings

• Computational Materials Science

author list (cited authors)

• Kitao, O., Demiralp, E., Cagin, T., Dasgupta, S., Mikami, M., Tanabe, K., & Goddard, W. A.

complete list of authors

• Kitao, O||Demiralp, E||Cagin, T||Dasgupta, S||Mikami, M||Tanabe, K||Goddard, WA

publication date

• February 1999

published in

• COMPUTATIONAL MATERIALS SCIENCE  Journal

start page

• 135

end page

• 137

volume

• 14

issue

• 1-4