Modelling Aqueous Solubility of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Simulations.
Identifikátory výsledku
Kód výsledku v 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>
Nalezeny alternativní kódy
RIV/44555601:13440/17:43893516
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Modelling Aqueous Solubility of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Simulations.
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Modelling Aqueous Solubility of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Simulations.
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchický přístup ke studiu rovnováhy mezi pevnou a kapalnou fází v komplexních systémech: teorie, simulace a experiment</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2017
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
—
Svazek periodika
19
Číslo periodika v rámci svazku
JUL 7
Stát vydavatele periodika
GB - Spojené království Velké Británie a Severního Irska
Počet stran výsledku
14
Strana od-do
16586-16599
Kód UT WoS článku
000404530600031
EID výsledku v databázi Scopus
2-s2.0-85024120633