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Modelling Aqueous Solubility of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Simulations.

SYSNO ASEP	0475871
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Modelling Aqueous Solubility of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Simulations.
Author(s)	Moučka, Filip (UCHP-M)_{RID, ORCID, SAI} Svoboda, Martin (UCHP-M)_{RID, SAI, ORCID} Lísal, Martin (UCHP-M)_{RID, ORCID, SAI}
Source Title	Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076 Roč. 19, JUL 7 (2017), s. 16586-16599
Number of pages	14 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	molecular simulation ; Monte Carlo (GCMC) technique ; clay pores
Subject RIV	CF - Physical ; Theoretical Chemistry
OECD category	Physical chemistry
R&D Projects	GA16-12291S GA ČR - Czech Science Foundation (CSF)
Institutional support	UCHP-M - RVO:67985858
UT WOS	000404530600031
EID SCOPUS	85024120633
DOI	10.1039/c7cp02121f
Annotation	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 and pressure 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.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2018

Number of the records: 1