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Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores
Takahiro Ohkubo1, Stéphane Gin2, Marie Collin2
1Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba, 263-8522, Japan. ohkubo.takahiro@faculty.chiba-u.jp.
Abstract:
The porous structure and mass transport characteristics of disordered silicate porous media were investigated via a geometry based analysis of water confined in the pores. Disordered silicate porous media were constructed to mimic the dissolution behavior of an alkali aluminoborosilicate glass, i.e., soluble Na and B were removed from the bulk glass, and then water molecules and Na were introduced into the pores to provide a complex porous structure filled with water. This modelling approach revealed large surface areas of disordered porous media. In addition, a number of isolated water molecules were observed in the pores, despite accessible porous connectivity. As the fraction of mobile water was approximately 1%, the main water dynamics corresponded to vibrational motion in a confined space. This significantly reduced water mobility was due to strong hydrogen-bonding water-surface interactions resulting from the large surface area. This original approach provides a method for predicting the porous structure and water transport characteristics of disordered silicate porous media.
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