Dear Group members,
Does anybody want to meet with Lawrence Pratt? Sule? I think his theory
could help with the fuel cells. I will try to attend seminar this Wednesday.
A.
---------- Forwarded message ----------
From: Andrei A Golosov <agolosov(a)gmail.com>
Date: Dec 3, 2006 8:28 PM
Subject: Pratt's visit this Tue
To: Alan Aspuru-Guzik <alan(a)aspuru.com>
Hi, Alan! Are you or your students interested to meet with our next speaker:
Lawrence Pratt from Los Alamos?
Below is the title and the abstract. If you are interested, any time btw 9-5
other than 2-4 pm is available.
Thanks.
----Andrei
Let us start with title!
FOLLOW THE WATER! FROM THEORY OF MOLECULAR LIQUIDS TO WHAT IS SPECIAL
ABOUT WATER AS THE MATRIX OF LIFE
###
• Theory of molecular liquids
- but particularly liquid water, the condensed matter that fell on your
head this morning
- the roles of molecular theory, molecular simulation, and solution
thermodynamics/chemistry in understanding molecular biology,
biotechnology, nanotechnology
- the intersection of molecular science and statistical mechanics: the
Potential Distribution Theorem, a partition function to be evaluated on
the basis of molecular simulation data
• From the Potential Distribution Theorem to Quasi-chemical Theory (QCT)
- Distributions, fluctuations, entropies, and bounds. Example: Na+/K+
selectivity in potassium channels
- Good theories are either gaussian or everything. Example: Gaussian
(non-van der Waals) model of liquid water
- QCT analysis hooks: Ab initio molecular dynamics (AIMD) and QCT for
liquid water. Self-consistent molecular field theory?
- Chemistry is most of story, but chemistry isn't the whole story.
Example: primitive QCT --- the sanity check ---, d-electrons, and why
Zn++ binds zinc fingers
- Application: H+(aq) and HO-(aq), AIMD and sanity checks
• Hydrophobic effects, what is special about liquid water as a matrix
for life, and a discussion of NASA's "follow the water" strategy for
exploration of our solar system.
--
Alan Aspuru-Guzik
Assistant Professor
Department of Chemistry and Chemical Biology
12 Oxford Street
Harvard University
Cambridge, MA 02138
Tel: (617)384-8188
Group URL:
http://aspuru.chem.harvard.edu