Structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading: insights from molecular dynamic simulation

Abstract

The motivation behind this work was to make a first attempt at gaining molecular-level insights into the structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading, where CLAYFF force field was introduced into Forcite module. Derived from the distance variations of the tetrahedral atoms surrounding the Na position and RDF, the movement tendency of Na atom to be near Al atom and a stronger interaction between albite and H2O molecules can be observed. Accepting H-bonds from the H2O molecules near-surface are important for the development of continuous H-bond networks across the interfacial region. The discrepancy of the orientation order of H2O molecules and the H-bond configurations resulted from long-term thermal cycling are largely responsible for the structure and dynamics of near-surface H2O molecules.