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hg08 / hb_ihb

Instantaneous hydrogen bond dynamics
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The free OH density correlation function #133

Closed hg08 closed 2 months ago

hg08 commented 2 months ago

image

From the results, the thickness of the air-water interface is 4 to 5 Angstrom. Notes:

  1. This is the results for two different HB criteria.
  2. $n_f^{(s)}(t)$ is calculated since the "free" property can be clearly defined for each time step and each OH group. (ie. We only use the Case 2 scenario.)
hg08 commented 2 months ago

image The $n_f^{(s)} (t^*)$ as function of $d$. for 125 water molecule system.

hg08 commented 2 months ago

The normalized results. image

hg08 commented 2 months ago

and the correlation at some reference time: image