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.
Highlights
The properties of water in organized pores with one-dimensional tubes and two-dimensional nanosheets have been established using experimental and computational techniques
For silicate glass systems, when soluble elements are released into solution by contact with water, the remaining silicate network forms a complicated porous structure filled with water[21]
A bulk glass model was made with the desired composition; second, soluble elements were removed from the bulk glass; third, Si was substituted with Al and water molecules and Na+ were introduced to match previously obtained experimental results[32]; the system was equilibrated
Summary
The properties of water in organized pores with one-dimensional tubes and two-dimensional nanosheets have been established using experimental and computational techniques. By constructing ideally shaped pores, the pore size and shape dependences of water properties have been systematically investigated and compared with experimental data[12,20] These MD studies have highlighted the importance of nanopore geometry, an understanding of water in nanopores with disordered shapes is still required. For silicate glass systems, when soluble elements are released into solution by contact with water, the remaining silicate network forms a complicated porous structure filled with water[21]. Molecular modeling of this structure is extremely difficult owing to its complexity. The aim of this study was to investigate the regime between nanometer-scale ordered and disordered pores to provide insight into the porous structure and dynamics of water confined in disordered spaces
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