What is Hydrogen Bond Auto-correlation function?

  • #1
DHN
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Can somebody explain the Hydrogen bond Auto-correlation function in Computational Chemistry (Molecular Dynamics and Simulations) and what does Intermittent and Continuous Hydrogen bond means? Why the graph decays over time? and it's applications?
 

Answers and Replies

  • #2
jambaugh
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I think this page: https://www.mdanalysis.org/docs/documentation_pages/analysis/hbond_autocorrel.html
explains the difference between continuous and intermittent bonding. The autocorrelation is correlation over time of the population of hydrogen bonds at distinct times.

Understanding the decays over time would enable one to appreciate, say, reaction rates that depend on a hydrogen bond breaking, or not breaking, also on bulk properties like viscosity. (Is that 10W-40 or WD-40?)
 
  • #3
DHN
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@jambaugh, Thank you for the link. But i am unable to understand what is "10W-40 or WD-40"..?? Can u kindly tell me what is it?
 
  • #4
jambaugh
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@jambaugh, Thank you for the link. But i am unable to understand what is "10W-40 or WD-40"..?? Can u kindly tell me what is it?
That was a reference to viscosity of oils, 10W-40 motor oil vs WD-40 penetrating oil. I was attempting to be cute.
 
  • #5
DHN
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@jambaugh i want to know with respect to pure water and in presence of ions like KCl, LiCl. What would be the Hydrogen bonding autocorrelation (tau value) for pure water and in the presence of ions like KCl, LiCl.
 
  • #6
jambaugh
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@jambaugh i want to know with respect to pure water and in presence of ions like KCl, LiCl. What would be the Hydrogen bonding autocorrelation (tau value) for pure water and in the presence of ions like KCl, LiCl.
I understand what it represents in principle but I haven't a clue as to its values. You'll have to search that on your own or ask if anyone else on the forum can be of assistance.
 

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