The MSXX force field for the barium sulfate-water interface

Yun Hee Jang; Xiao Yan Chang; Mario Blanco; Sungu Hwang; Yongchun Tang; Patrick Shuler; William A. Goddard

doi:10.1021/jp0133900

The MSXX force field for the barium sulfate-water interface

Yun Hee Jang, Xiao Yan Chang, Mario Blanco, Sungu Hwang, Yongchun Tang, Patrick Shuler, William A. Goddard

Department of Energy and Science and Engineering

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

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)₈²⁺ 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.

Original language	English
Pages (from-to)	9951-9966
Number of pages	16
Journal	Journal of Physical Chemistry B
Volume	106
Issue number	38
DOIs	https://doi.org/10.1021/jp0133900
State	Published - 26 Sep 2002

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title = "The MSXX force field for the barium sulfate-water interface",

abstract = "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)82+ and (SO4)(H2O)62- 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.",

author = "Jang, \{Yun Hee\} and Chang, \{Xiao Yan\} and Mario Blanco and Sungu Hwang and Yongchun Tang and Patrick Shuler and Goddard, \{William A.\}",

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T1 - The MSXX force field for the barium sulfate-water interface

AU - Jang, Yun Hee

AU - Chang, Xiao Yan

AU - Blanco, Mario

AU - Hwang, Sungu

AU - Tang, Yongchun

AU - Shuler, Patrick

AU - Goddard, William A.

PY - 2002/9/26

Y1 - 2002/9/26

N2 - 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)82+ and (SO4)(H2O)62- 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.

AB - 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)82+ and (SO4)(H2O)62- 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.

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VL - 106

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JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 38

ER -

The MSXX force field for the barium sulfate-water interface

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