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Relaxed structure of -silica chain at , panel (a) depicts a water dimer with the chain and (b) a monolayer water film with the chain .
Snapshots during a typical trajectory: panel (a) shows the formation of a five-coordinated silica, which is the precursor of reaction; panels (b)–(d) depict the water proton transfer that leads to two SiOH groups; and panels (e)–(f) show a Si–O bond breaking and stabilization of the broken bond. A broken (forming) bond is defined as occurring when the interatomic distance is more (less) than 20% of the corresponding equilibrium length.
(Color) Upper panel gives counts of various defects in the chain as a function of time; the lower ones depict the structures involving these defects. All but type (d) are included. The transient OH always has a count less than or equal to one.
(Color) Charge (a) and dipole moment (b) distributions as function of time steps ( axis is in units of ). The axis is the number of regions each containing two units. The fluctuations are largely caused by motions of ions, resulting from proton motion. No regularity of the motion is observed during the time interval of simulation.
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