Nucleation of Salt Crystals in Clay Minerals: Molecular Dynamics Simulation,The Journal of Physical Chemistry Letters

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Nucleation of Salt Crystals in Clay Minerals: Molecular Dynamics Simulation
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2017-06-27 00:00:00 , DOI: 10.1021/acs.jpclett.7b01306
Hassan Dashtian ₁ , Haimeng Wang ₁ , Muhammad Sahimi ₁

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Nucleation of salt crystals in confined media occurs in many processes of high importance, such as injection of CO₂ in geological formations for its sequestration. In particular, salt precipitation in clays, a main component of sedimentary rock, is an important phenomenon. The crystals precipitate on the pores’ surface, modify the pore space morphology, and reduce its flow and transport properties. Despite numerous efforts to understand the mechanisms of nucleation of salt crystals in confined media, the effect of the clay’s chemistry on the growth, distribution, and properties of the crystals is not well understood. We report the results of extensive molecular dynamics simulation of nucleation and growth of NaCl crystals in a clay pore using molecular models of two types of clay minerals, Na-montmorillonite and kaolinite. Clear evidence is presented for the nucleation of the salt crystals that indicates that the molecular structure of clay minerals affects their spatial distribution, although the nucleation mechanism is the same in both types of clays.

中文翻译：

粘土矿物中盐晶体的成核作用：分子动力学模拟

密闭介质中盐晶体的成核发生在许多非常重要的过程中，例如注入CO ₂在地质构造中被隔离。特别是，作为沉积岩主要成分的粘土中的盐分沉淀是一种重要现象。晶体沉淀在孔的表面上，改变孔的空间形态，并降低其流动和传输性能。尽管人们做出了许多努力来了解盐分晶体在受限介质中的成核机理，但对粘土的化学性质对晶体的生长，分布和性质的影响却知之甚少。我们报告了使用两种类型的粘土矿物（钠蒙脱土和高岭石）的分子模型对NaCl晶体在粘土孔隙中的形核和生长进行广泛的分子动力学模拟的结果。

更新日期：2017-06-28

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