The MSXX Force Field for the Barium Sulfate−Water Interface
Yun Hee Jang, Xiao Yan Chang, Mario Blanco, Sungu Hwang, Yongchun Tang, Patrick J. Shuler, William A. Goddard III
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.
Group Members
Jang, Y. H., Chang, X. Y., Blanco, M., Hwang, S., Tang, Y., Shuler, P. J., & III, W. A. G. (2002). The MSXX Force Field for the Barium Sulfate−Water Interface. *J. Phys. Chem. B*, *106*(38), 9951-9966. https://doi.org/10.1021/jp0133900