Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations Page: 42
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c12(r) = Aexp(-Br) - 6 Eq. 0-8
In Eq. 0-8, A, B, and C are coefficients which are parameterized based on the systems
composition, and r is the interatomic distance.
Modern application of the Buckingham potential include an additional term to
describe the Columbic interactions which accounts for differences in atomic charge:
P12(r) = + Aexp(-Br) - 6 Eq. 0-9
In Eq. 0-9, qi and qj are partial charges of atomic species i and atomic species j
respectively. The parameters were fitted against crystalline silicates and hydroxides.
Parameterization of the forcefield for the silica systems is discussed in detail in
Reference [86].
2.3.3 Reactive Forcefield (ReaxFF)
A primary concern with the use of classical MD forcefields is that they require an
extensive knowledge of the system including structural details and interaction energies,
and typically do not allow for the simulations of reactions. This issue arises from the
inability to differentiate atomic species in various bonding environments and the use of
fixed charges to describe columbic interactions of atoms undergoing chemical reactions.
In 2001 Adri van Duin and coworkers developed a more complex forcefield,
which is estimated to provide efficiency close to classical MD while providing DFT or ab
initio quality results [82,97]. While the underlying concept for ReaxFF is the same as a
classical MD potential, the complexity is increased to allow for the simulation of
properties with higher accuracy. The full equation for the forcefield is seen in
Eq. 0-10 with descriptions of42
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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/m1/53/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .