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The MSXX Force Field for the Barium Sulfate−Water Interface

Jang, Yun Hee and Chang, Xiao Yan and Blanco, Mario and Hwang, Sungu and Tang, Yongchun and Shuler, Patrick and Goddard, William A., III (2002) The MSXX Force Field for the Barium Sulfate−Water Interface. Journal of Physical Chemistry B, 106 (38). pp. 9951-9966. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170616-151209845

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp0133900DOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp0133900PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
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.
Funders:
Funding AgencyGrant Number
Chevron Petroleum Technology CompanyUNSPECIFIED
NSFCHE 99-85574
NSFCHE 99-77872
Department of Energy (DOE)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Dow ChemicalUNSPECIFIED
3MUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Avery-DennisonUNSPECIFIED
Chevron CorporationUNSPECIFIED
Seiko EpsonUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Kellogg'sUNSPECIFIED
Issue or Number:38
Record Number:CaltechAUTHORS:20170616-151209845
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170616-151209845
Official Citation:The MSXX Force Field for the Barium Sulfate−Water Interface Yun Hee Jang, Xiao Yan Chang, Mario Blanco, Sungu Hwang, Yongchun Tang, Patrick Shuler, and William A. Goddard III The Journal of Physical Chemistry B 2002 106 (38), 9951-9966 DOI: 10.1021/jp0133900
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78303
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:19 Jun 2017 16:34
Last Modified:03 Oct 2019 18:07

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