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Title: Surface Energies and Structure of Salt–Brine Interfaces

Abstract

Permeability of salt formations is controlled by the equilibrium between the salt–brine and salt–salt interfaces described by the dihedral angle, which can change with the composition of the intergranular brine. In this work, classical molecular dynamics (MD) simulations were used to investigate the structure and properties of the salt–brine interface to provide insight into the stability of salt systems. Mixed NaCl–KCl brines were investigated to explore differences in ion size on the surface energy and interface structure. Nonlinearity was noted in the salt–brine surface energy with increasing KCl concentration, and the addition of 10% KCl increased surface energies by 2–3 times (5.0 M systems). Size differences in Na+ and K+ ions altered the packing of dissolved ions and water molecules at the interface, impacting the surface energy. Additionally, ions at the interface had lower numbers of coordinating water molecules than those in the bulk and increased hydration for ions in systems with 100% NaCl or 100% KCl brines. Ultimately, small changes in brine composition away from pure NaCl altered the structure of the salt–brine interface, impacting the dihedral angle and the predicted equilibrium permeability of salt formations.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1617305
Report Number(s):
SAND-2020-4277J
Journal ID: ISSN 0743-7463; 685486
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Langmuir
Additional Journal Information:
Journal Volume: 36; Journal Issue: 9; Journal ID: ISSN 0743-7463
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; salt; interfaces; hydration; surface energy; ions

Citation Formats

Rimsza, Jessica M., and Kuhlman, Kristopher L.. Surface Energies and Structure of Salt–Brine Interfaces. United States: N. p., 2020. Web. https://doi.org/10.1021/acs.langmuir.9b03172.
Rimsza, Jessica M., & Kuhlman, Kristopher L.. Surface Energies and Structure of Salt–Brine Interfaces. United States. https://doi.org/10.1021/acs.langmuir.9b03172
Rimsza, Jessica M., and Kuhlman, Kristopher L.. Tue . "Surface Energies and Structure of Salt–Brine Interfaces". United States. https://doi.org/10.1021/acs.langmuir.9b03172. https://www.osti.gov/servlets/purl/1617305.
@article{osti_1617305,
title = {Surface Energies and Structure of Salt–Brine Interfaces},
author = {Rimsza, Jessica M. and Kuhlman, Kristopher L.},
abstractNote = {Permeability of salt formations is controlled by the equilibrium between the salt–brine and salt–salt interfaces described by the dihedral angle, which can change with the composition of the intergranular brine. In this work, classical molecular dynamics (MD) simulations were used to investigate the structure and properties of the salt–brine interface to provide insight into the stability of salt systems. Mixed NaCl–KCl brines were investigated to explore differences in ion size on the surface energy and interface structure. Nonlinearity was noted in the salt–brine surface energy with increasing KCl concentration, and the addition of 10% KCl increased surface energies by 2–3 times (5.0 M systems). Size differences in Na+ and K+ ions altered the packing of dissolved ions and water molecules at the interface, impacting the surface energy. Additionally, ions at the interface had lower numbers of coordinating water molecules than those in the bulk and increased hydration for ions in systems with 100% NaCl or 100% KCl brines. Ultimately, small changes in brine composition away from pure NaCl altered the structure of the salt–brine interface, impacting the dihedral angle and the predicted equilibrium permeability of salt formations.},
doi = {10.1021/acs.langmuir.9b03172},
journal = {Langmuir},
number = 9,
volume = 36,
place = {United States},
year = {2020},
month = {2}
}

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