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Week n+19/20

Monday 8/11

What I did today:

  • I implemented Michael and India’s feedback, I think that Katya wants to take a final look over this version before she comments on my thesis one last time, so I’ve sent it off to her to take a look
  • I wrote and packaged up my PyMOL script into a nice little gui and published it to github while I was out at Brunetti’s with a friend :)

Tuesday-Wednesday 9-10/11

What I did today:

  • I came up with an idea for my partition function from MD work. To reduce the computational cost, I could use the Psi4 QMMM.chargefield approach follow a procedure of:
    1. Calculate SP of the ILs
    2. Use the SP to generate partial charges of the ILs
    3. Apply the partial charges to build a chargefield
    4. Optimise the solute in the chargefield
    5. Apply DFTD¾ corrections to the optimised geometry following the procedure of:
      • \(\Delta E_{\text{dispersion}}(\text{Solute}) + \Delta E_{\text{dispersion}}(\text{interaction}) =\\ \Delta E_{\text{dispersion}}(\text{system}) - \Delta E_{\text{dispersion}}(\text{ILs})\)
    6. From here it should be possible to obtain either the \(\Delta G^\circ\) or \(\Delta E^\circ\) using Psi4
  • This would however neglect induction/exchange as well as charge transfer, but I’m currently running some SAPT0 jobs to decompose the solute/solvent interaction to see how bad this might actually be for the interaction energy.
    • This is definitely not trivial… there’s 4500 basis function in this system, and I need to complete within the 7 day limit on MonARCH.
  • Yes, I know that this isn’t helping me prepare for my thesis defence… \

Writing Tasks

  • Review the few red points left in the thesis (it’s just the intro atm)
  • Finish off the rest of the drafty first edit, including all of the front/tail matter
  • Proof read and tweak
  • Implement round 1 feedback suggestions
    • Sophie
    • Peter
    • Alexandr - I’m actually going to ignore a decent chunk of his feedback tbh. His feedback is a bit contentious in places, and he was missing a large chunk of my work/polish when he reviewed it.
    • Katya
  • Proof read and tweak
  • Review India’s thesis
  • Implement round 2 feedback suggestions
    • Michelle
    • Michael
    • India
  • Implement round 3 feedback suggestions
    • Katya
  • Submit