Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F18%3A43893955" target="_blank" >RIV/44555601:13440/18:43893955 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/67985858:_____/18:00494925

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S016773221832467X" target="_blank" >https://www.sciencedirect.com/science/article/pii/S016773221832467X</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2018.08.144" target="_blank" >10.1016/j.molliq.2018.08.144</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations

Popis výsledku v původním jazyce

We present a Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation study of an aqueous NaCl solution in Na-montmorillonite (Na-MMT) clay pores, including the thermodynamic, structural and dynamical properties. We represent the clay pores by Na-MMT slits of an interlayer separation ranging from about 10 to 32??, covering clay pores from dry clay to clay pores with a bulk-like water layer in the middle of the pore. We consider the clay in equilibrium with the saturated salt solution at a typical shale gas reservoir condition of a temperature of 365?K and a pressure of 275?bar. The equilibrium amount of the adsorbed ions and water molecules obtained from the GCMC simulations are employed in MD to simulate the disjoining pressure and in turn the swelling free energy curve which determines the number of stable states in the clay, their composition, and the corresponding equilibrium interlayer separations. In addition, using MD simulations, we evaluate the hydration energy, atomic and charge density profiles, orientation distribution, hydrogen-bond network, and in-plane self-diffusivity of the water and ions to provide insight into the microscopic behaviour of the aqueous NaCl solution in the interlayer galleries of the hydrophilic Na-MMT pores. We compare the simulation results for the confined aqueous NaCl solutions with those obtained for the Na-MMT in equilibrium with a pure water reservoir at the same temperature and pressure.

Název v anglickém jazyce

Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations

Popis výsledku anglicky

We present a Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation study of an aqueous NaCl solution in Na-montmorillonite (Na-MMT) clay pores, including the thermodynamic, structural and dynamical properties. We represent the clay pores by Na-MMT slits of an interlayer separation ranging from about 10 to 32??, covering clay pores from dry clay to clay pores with a bulk-like water layer in the middle of the pore. We consider the clay in equilibrium with the saturated salt solution at a typical shale gas reservoir condition of a temperature of 365?K and a pressure of 275?bar. The equilibrium amount of the adsorbed ions and water molecules obtained from the GCMC simulations are employed in MD to simulate the disjoining pressure and in turn the swelling free energy curve which determines the number of stable states in the clay, their composition, and the corresponding equilibrium interlayer separations. In addition, using MD simulations, we evaluate the hydration energy, atomic and charge density profiles, orientation distribution, hydrogen-bond network, and in-plane self-diffusivity of the water and ions to provide insight into the microscopic behaviour of the aqueous NaCl solution in the interlayer galleries of the hydrophilic Na-MMT pores. We compare the simulation results for the confined aqueous NaCl solutions with those obtained for the Na-MMT in equilibrium with a pure water reservoir at the same temperature and pressure.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Svazek periodika

2018

Číslo periodika v rámci svazku

271

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

490-500

Kód UT WoS článku

000454381600057

EID výsledku v databázi Scopus

2-s2.0-85053051593