Theoretical studies on VPI-5. 3. The MS-Q force field for aluminophosphatezeolites

Aluminophosphate zeolite is an artificial material which shows strange hydr ophilicity. We have been investigating the reason by quantum mechanics, and found that the hydrophilicity of this zeolite depended on the local geomet ric deformation, and speculated that the site-specific hydrophilicity might be explained by differences in the stiffness of the local deformation dete rmined by the location with the pore structure. In order to rest these idea s, we construct a reliable force held based on the new MS-Q approach develo ped by Demiralp, Cagin, and Goddard. Our force field well reproduces the ex perimental structure of VPI-5. (C) 1999 Elsevier Science B.V. All rights re served.