Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations Page: 87
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c).
0 22 I
0.20
S0.18 -
0 16 ---
20 14--
012 - - - H1
+H2
H3
0 10- - -H-Water
0.08 . 1
1 2 3 4 5
Reaction Step
Figure 0-4: Changing partial atomic charges of (a) silicon, (b) oxygen, and (c) hydrogen
atoms involved in the 2-Ring defect bond scission mechanism outlined in Figure 0-3.
The error bars are equal to the standard error.
4.4.3 Bond distance - bond angle correlations
Bond angle-bond distance correlations provide an opportunity to investigate how
constraints in the O-Si-O bond angle affect the Si-O distance in a single snapshot of the
simulation. Typically, the bond angle distributions (BAD) and pair distribution functions
(PDF) are presented independently from one another. Through the investigation of both
distributions simultaneously, it is possible to identify outliers in both the BAD and PDF
data and investigate how they relate to each other. In Figure 0-5 and Figure 0-6, the
contour plots of the Si-O bond lengths in the nanoporous silica and surface silica
models with the three O-Si-O bonds associated with the SiO4 tetrahedra are presented.
In a few cases, a fourth angle is included which only occurs if the silicon is five
87
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Rimsza, Jessica M. Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations, dissertation, May 2016; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc849660/m1/98/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .