The MSXX force field for the barium sulfate-water interface

被引：22

作者：

Jang, YH

Chang, XY

Blanco, M

Hwang, SG

Tang, YC

Shuler, P

Goddard, WA ^{[1
]}

机构：

[1] CALTECH, Mat & Proc Simulat Ctr, Beckman Inst 139 74, Pasadena, CA 91125 USA

[2] Chevron Petr Technol Co, Houston, TX 77082 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2002年 / 106卷 / 38期

关键词：

D O I：

10.1021/jp0133900

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new force field (MSXX FF) was developed for barium sulfate (BaSO4) to reproduce the experimental properties of BaSO4 crystal (density, lattice energy, compressibility, and vibrational spectrum) and to describe properly the interaction between BaSO4 and water (binding energies and interatomic distances of Ba(H2O)(8)(2+) and (SO4)(H2O)(6)(2-) clusters determined from ab initio quantum mechanics calculations). Using this FF in combination with F3C FF for water, the surface energies for several surfaces of BaSO4 were examined both in a vacuum and in the presence of an explicit water bath in contact with them. The same level of FF's are also reported for CaSO4 and SrSO4.

引用

页码：9951 / 9966

页数：16