Published September 26, 2002
| public
Journal Article
The MSXX Force Field for the Barium Sulfate−Water Interface
Abstract
A new force field (MSXX FF) was developed for barium sulfate (BaSO_4) to reproduce the experimental properties of BaSO_4 crystal (density, lattice energy, compressibility, and vibrational spectrum) and to describe properly the interaction between BaSO_4 and water (binding energies and interatomic distances of Ba(H_2O)_8^(2+) and (SO_4)(H_2O)_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 BaSO_4 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 CaSO_4 and SrSO_4.
Additional Information
© 2002 American Chemical Society. Received 5 September 2001. Published online 31 August 2002. Published in print 1 September 2002. The research was funded by grants from Chevron Petroleum Technology Company and NSF (CHE 99-85574 and 99-77872). In addition, the facilities of the MSC are also supported by grants from DOE-ASCI-ASAP, ARO-MURI, ARO-DURIP, Dow Chemical, 3M, Beckman Institute, Avery-Dennison, Chevron Corporation, Seiko Epson, Asahi Chemical, and Kellogg's.Additional details
- Eprint ID
- 78303
- Resolver ID
- CaltechAUTHORS:20170616-151209845
- Chevron Petroleum Technology Company
- CHE 99-85574
- NSF
- CHE 99-77872
- NSF
- Department of Energy (DOE)
- Army Research Office (ARO)
- Dow Chemical
- 3M
- Caltech Beckman Institute
- Avery-Dennison
- Chevron Corporation
- Seiko Epson
- Asahi Chemical
- Kellogg's
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2017-06-19Created from EPrint's datestamp field
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2021-11-15Created from EPrint's last_modified field