What would be the best tool to investigate local molecular organization in liquid mixtures due to hydrogen bonding?

For example, I might want to look at how water molecules hydrogen bond to PNIPAM vs with itself.

Qualitative analysis would be good (does one type of site preferentially hydrogen bond with a specific other site) but quantitative would be even better (enthalpy of h bonds and entropy reduction due to local organization).

What is a good way to look into this?

  • 1
    $\begingroup$ What is PNIPAM? $\endgroup$ – ssavec Feb 22 '16 at 17:54
  • 1
    $\begingroup$ Do you want a computational tool? It's a bit unclear when you say "qualitative analysis." $\endgroup$ – Geoff Hutchison Feb 22 '16 at 21:12
  • $\begingroup$ @ssavec I added a link to PNIPAM's wikipedia page which explains a bit about how it interacts with water. The short story though is that its a molecule that interrupts water's hydrogen bonding with itself. $\endgroup$ – ericksonla Feb 22 '16 at 21:18
  • $\begingroup$ I'd prefer a computational tool but I didn't want to restrict the answers if an experimental option is far superior. $\endgroup$ – ericksonla Feb 22 '16 at 21:19
  • 1
    $\begingroup$ The polymer is obviously very sensitive to the enthalpy/entropy balance. This would be very difficult to describe correctly using theory. You need MD simulations to have at least semi-qualitative approximation. Experimentally, THz spectroscopy is good for detecting the solvation. Check the Resolv cluster, which tries to study solvation by all possible means: ruhr-uni-bochum.de/solvation $\endgroup$ – ssavec Feb 22 '16 at 21:31

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.