Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations Page: 43
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each term included in Table 0-1. Functional forms of each term is included in Reference
[97]. The ReaxFF potential is bond order based, and allows for a changing number of
atomic bonds based on the interatomic distances. By implementing a continuous
function to describe the bond order and bond energy, the transition from one bonding
state to another does not cause step-wise changes in the system energy. The gradual
transition in bonding state and order allows for reactions to occur without explicitly
including their description in the forcefield itself. There is a small decrease in the
efficiency of the simulation due to the inclusion of additional terms in the energy
calculation, but efficiencies are still 1000x higher than DFT simulations.Esystem = Ebond + Ever + Eunder + Evat + Epen + Etors + Econj + EvdWaals +
Ecoulomb Eq. 0-10
Table 0-1: Description of energy terms for ReaxFF system energies. [97]
Ebond Bond order energy identified through interatomic distances
Ever Energy penalty with over coordination
Eunder Accounts for energy contribution from pi-electron resonance on under
bonded atoms
Eval Ensures that energy from valance angle terms approaches zero as the bond
order approaches zero
Epen Energy penalty for incorrect valence angles due to overcoordination or under
coordination
Etors Ensures that the energy from the torsion angle approaches zero as the bond
order approaches zero
Econj Contribution of conjugation effects to the energy
EvdWaals Applied to all atom pairs and account for long range interactions, as well as
short range repulsive interactions43
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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/m1/54/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .