Dear all,
My name is Rostam (rrazban(a)g.harvard.edu); a G3 in the Chemistry
Department. On Thursday, March 29th, I will be hosting Professor Kindt from
Emory University as part of the Theoretical Chemistry Lecture Series
<https://urldefense.proofpoint.com/v2/url?u=http-3A__people.bu.edu_theochem_schedule.html&d=DwMFaQ&c=WO-RGvefibhHBZq3fL85hQ&r=yhhxlNq9CCNxtANphfAsKFhN842NnJ2kvYHqSISzwAs&m=UR3CCy2b-87w9t3Bt8RgtEhEaMYhXQt6NU0vhHAb10s&s=N4og7BGd82JDEVKapeMe6S1ZzeeHJqtpcaTPkJWQXNk&e=>.
Please contact me if you are interested in meeting Professor Kindt.
His talk is at MIT on 3/28
Best,
Rostam
Cluster Free Energies From Simple Simulations Of Small Systems, With Help
From Number Theory03/28/18 4:15PM MIT Building 4, Room
163James KindtEmory
University <https://scholarblogs.emory.edu/kindtgroup/>
[image: James Kindt]
This lecture will start with a review of the statistical thermodynamic
basis for the conventional treatment of chemical equilibrium, and a
discussion of how this treatment breaks down for small systems. This
fundamental derivation inspired a “brute-force” strategy based on explicit
enumerations of integer partitions, to allow ensemble-averaged equilibrium
concentrations to be related to cluster free energies even for small
systems. A more elegant and computationally cheaper approach called
“PEACH” (Partition-Enabled Analysis of Cluster Histograms) formulated in
collaboration with members of the number theory group at Emory, will then
be presented. Evidence from coarse-grained simulations of an anionic
surfactant will be presented to validate the PEACH approach. A case where
the method worked suspiciously well (nanodroplet formation from methyl
t-butyl ether) will then be discussed, along with how it led us to a simple
strategy to reduce complications from non-ideal effects in aggregation
equilibria. Finally, PEACH analysis of equilibria involving NaCl
clustering in three solvent environments will be used to illustrate
qualitatively different pathways towards formation of an ordered
precipitate from supersaturated solution.