Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations Page: 63
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b).
0.1
0.01
1E-3
1E-4
0.01 0.1 1
Time (ps)
Figure 0-4: (a) Linear and (b) logarithmic MSD for hydrogen ions in a 6000 atom bulk
water model at 300K using the ReaxFF classical MD potential.
Diffusion coefficients are sensitive to temperature variations in the material. The
effect of temperature is described by the Arrhenius equation (Eq. 0-20):
D = Doexp (-a) Eq. 0-20
Where Do is a pre-exponential factor, Ea is the activation energy, R is the gas constant,
T is the temperature, and D is the diffusion coefficient [225]. By taking the logarithm of
both sides of the equation there is a linear relationship between the diffusion coefficient
and the inverse of the temperature, given in Eq. 0-21 [225]:
ln(D) = ln(D0) - Fa Eq. 0-21
The activation energy is commonly used to indicate which species in the material
system has the lowest energy barrier for diffusion and which ions in a solid are mobile.63
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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/m1/74/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .