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

Result code in 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>

Alternative codes found

RIV/67985858:_____/18:00494925

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2018

Confidentiality

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

Name of the periodical

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Volume of the periodical

2018

Issue of the periodical within the volume

271

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

11

Pages from-to

490-500

UT code for WoS article

000454381600057

EID of the result in the Scopus database

2-s2.0-85053051593