Modelling Aqueous Solubility of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Simulations.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00475871" target="_blank" >RIV/67985858:_____/17:00475871 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/17:43893516
Result on the web
<a href="http://dx.doi.org/10.1039/c7cp02121f" target="_blank" >http://dx.doi.org/10.1039/c7cp02121f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c7cp02121f" target="_blank" >10.1039/c7cp02121f</a>
Alternative languages
Result language
angličtina
Original language name
Modelling Aqueous Solubility of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Simulations.
Original language description
To address the high salinity of flow-back water during hydraulic fracturing, we have studied the equilibrium partitioning of NaCl and water between the bulk phase and clay pores. In shale rocks, such a partitioning can occur between fractures with a bulk-like phase and clay pores. We use an advanced Grand Canonical Monte Carlo (GCMC) technique based on fractional exchanges of dissolved ions and water molecules. We consider a typical shale gas reservoir condition of a temperature of 365 K andnpressure of 275 bar, and we represent clay pores by pyrophyllite and Na-montmorillonite slits of a width ranging from about 7 to 28 Å, covering clay pores from dry clay to clay pores with a bulk-like layer in the middle of the pore. We employ the Joung–Cheatham model for ions, SPC/E model for water and CLAYFF for the clay pores. We first determine the chemical potentials for NaCl and water in the bulk phase using Osmotic Ensemble Monte Carlo simulations. The chemical potentials are then used in GCMC to simulate the adsorption of ions and water molecules in the clay pores, and in turn to predict the salt solubility in confined solutions. Besides the thermodynamic properties, we evaluate the structure and in-plane diffusion of the adsorbed fluids, and ion conductivities.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchical approach to the study of solid-fluid equilibria in complex system: theory, simulation and experiment</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
19
Issue of the periodical within the volume
JUL 7
Country of publishing house
GB - UNITED KINGDOM
Number of pages
14
Pages from-to
16586-16599
UT code for WoS article
000404530600031
EID of the result in the Scopus database
2-s2.0-85024120633