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首页> 外文期刊>Journal of Molecular Liquids >Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations
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Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations

机译：饱和NaCl水溶液和Na-Montmorillonite粘土中的纯水在液压压裂的热力学条件下：分子模拟的热力学，结构和扩散

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摘要

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 angstrom, 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 365K 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. (C) 2018 Elsevier B.V. All rights reserved.
机译：我们展示了一种大规范蒙特卡罗（GCMC）和分子动力学（MD）模拟研究Na-Montmorillonite（NA-MMT）粘土孔中的NaCl水溶液，包括热力学，结构和动态性质。我们用Na-MMT狭缝代表粘土毛孔，间隔分离范围为约10至32埃，覆盖从干粘土的粘土孔与孔中间的块状水层覆盖粘土孔。我们在典型的页岩气体储存条件下将粘土与饱和盐溶液相平衡，温度为365k，压力为275巴。从GCMC模拟中获得的吸附离子和水分子的平衡量在MD中使用，以模拟抗膨胀压力，然后旋转肿胀的可自由能曲线，该肿胀能量曲线确定粘土中的稳定状态，它们的组成和相应的平衡中的稳定状态层间分离。此外，使用MD模拟，我们评估水和离子的水合能，原子和电荷密度谱，取向分布，氢键网络和面内自扩散率，以了解含NaCl水溶液的微观行为在亲水性Na-MMT孔的层间画廊中的溶液。我们将狭窄的含水NaCl溶液的仿真结果与在相同温度和压力的纯水储存中与纯水贮存器中获得的Na-MMT获得的仿真结果。 （c）2018年elestvier b.v.保留所有权利。

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