钠长石
化学
分子
分子动力学
Atom(片上系统)
结晶学
化学物理
热涨落
石英
计算化学
热力学
物理
材料科学
有机化学
复合材料
计算机科学
嵌入式系统
作者
Junxia Wang,Wenqi Ren,Shilin Yan
标识
DOI:10.1016/j.molstruc.2021.131140
摘要
• The movement tendency of Na atom to be near Al atom and can be observed. • There is a stronger interaction between albite and H 2 O molecules. • The H 2 O molecules near-surface are important for continuous H-bond networks. • The discrepancy of orientation order is largely responsible for near-surface H 2 O molecules. The motivation behind this work was to make a first attempt at gaining molecular-level insights into the structural and dynamical properties of H 2 O 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 H 2 O molecules can be observed. Accepting H-bonds from the H 2 O molecules near-surface are important for the development of continuous H-bond networks across the interfacial region. The discrepancy of the orientation order of H 2 O molecules and the H-bond configurations resulted from long-term thermal cycling are largely responsible for the structure and dynamics of near-surface H 2 O molecules.
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