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Title: Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure

Abstract

Low-salinity water flooding, a method of enhanced oil recovery, consists of injecting low ionic strength fluids into an oil reservoir in order to detach oil from mineral surfaces in the underlying formation. Although highly successful in practice, the approach is not completely understood at the molecular scale. Molecular dynamics simulations have been used to investigate the effect of surface protonation on the adsorption of an anionic crude oil component on clay mineral edge surfaces. A set of interatomic potentials appropriate for edge simulations has been applied to the kaolinite (010) surface in contact with an aqueous nanopore. Decahydro-2-napthoic acid in its deprotonated form (DHNA ) was used as a representative resin component of crude oil, with monovalent and divalent counterions, to test the observed trends in low-salinity water flooding experiments. Surface models include fully protonated (neutral) and deprotonated (negative) edge sites, which require implementation of a new deprotonation scheme. The surface adsorptive properties of the kaolinite edge under neutral and deprotonated conditions have been investigated for low and high DHNA concentrations with Na + and Ca 2+ as counterions. The tendency of DHNA ions to coordinate with divalent (Ca 2+) rather than monovalent (Na +) ions greatly influencesmore » adsorption tendencies of the anion. Additionally, the formation of net positively charged surface sites due to Ca 2+ at deprotonated sites results in increased DHNA adsorption. Divalent cations such as Ca 2+ are able to efficiently bridge surface sites and organic anions. Replacing those cations with monovalent cations such as Na + diminishes the bridging mechanism, resulting in reduced adsorption of the organic species. As a result, a clear trend of decreased DHNA adsorption is observed in the simulations as Ca 2+ is replaced by Na + for deprotonated surfaces, as would be expected for oil detachment from reservoir formations following a low-salinity flooding event.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [2];  [3];  [3]
  1. Sandia National Lab., Carlsbad, NM (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. BP America, Houston, TX (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:
1406361
Report Number(s):
SAND-2017-10716J
Journal ID: ISSN 1932-7447; 657521
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 41; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Zeitler, T. R., Greathouse, J. A., Cygan, R. T., Fredrich, J. T., and Jerauld, G. R. Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b06688.
Zeitler, T. R., Greathouse, J. A., Cygan, R. T., Fredrich, J. T., & Jerauld, G. R. Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure. United States. doi:10.1021/acs.jpcc.7b06688.
Zeitler, T. R., Greathouse, J. A., Cygan, R. T., Fredrich, J. T., and Jerauld, G. R. Thu . "Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure". United States. doi:10.1021/acs.jpcc.7b06688. https://www.osti.gov/servlets/purl/1406361.
@article{osti_1406361,
title = {Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure},
author = {Zeitler, T. R. and Greathouse, J. A. and Cygan, R. T. and Fredrich, J. T. and Jerauld, G. R.},
abstractNote = {Low-salinity water flooding, a method of enhanced oil recovery, consists of injecting low ionic strength fluids into an oil reservoir in order to detach oil from mineral surfaces in the underlying formation. Although highly successful in practice, the approach is not completely understood at the molecular scale. Molecular dynamics simulations have been used to investigate the effect of surface protonation on the adsorption of an anionic crude oil component on clay mineral edge surfaces. A set of interatomic potentials appropriate for edge simulations has been applied to the kaolinite (010) surface in contact with an aqueous nanopore. Decahydro-2-napthoic acid in its deprotonated form (DHNA–) was used as a representative resin component of crude oil, with monovalent and divalent counterions, to test the observed trends in low-salinity water flooding experiments. Surface models include fully protonated (neutral) and deprotonated (negative) edge sites, which require implementation of a new deprotonation scheme. The surface adsorptive properties of the kaolinite edge under neutral and deprotonated conditions have been investigated for low and high DHNA– concentrations with Na+ and Ca2+ as counterions. The tendency of DHNA– ions to coordinate with divalent (Ca2+) rather than monovalent (Na+) ions greatly influences adsorption tendencies of the anion. Additionally, the formation of net positively charged surface sites due to Ca2+ at deprotonated sites results in increased DHNA– adsorption. Divalent cations such as Ca2+ are able to efficiently bridge surface sites and organic anions. Replacing those cations with monovalent cations such as Na+ diminishes the bridging mechanism, resulting in reduced adsorption of the organic species. As a result, a clear trend of decreased DHNA– adsorption is observed in the simulations as Ca2+ is replaced by Na+ for deprotonated surfaces, as would be expected for oil detachment from reservoir formations following a low-salinity flooding event.},
doi = {10.1021/acs.jpcc.7b06688},
journal = {Journal of Physical Chemistry. C},
number = 41,
volume = 121,
place = {United States},
year = {Thu Oct 05 00:00:00 EDT 2017},
month = {Thu Oct 05 00:00:00 EDT 2017}
}

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