[gmx-users] Supercritical CO2
nedomacho at gmail.com
Fri May 1 21:32:20 CEST 2015
Yup, that would likely be pretty publishable.
It kind of goes beyond just CO2. If you look at the report I mentioned
above, there were also benzene and heptane, all wrong. I would then think
that many other compounds relevant to fuel technology are also inadequately
I'd say that a lot of people would appreciate a reasonable model that
allows for modeling of hydrocarbon fuels and their mixtures in realistic
conditions (high T/P). I myself am not immediately interested in working on
this, but if you are, please let me know and I'll put you in touch with
people who will provide the experimental data of highest quality for
validation. This is sort of what my group and a few adjacent groups
On Fri, May 1, 2015 at 1:15 PM, V.V.Chaban <vvchaban at gmail.com> wrote:
> If no good model of CO2 still exists, we can publish a right one. It
> is very simple. I assume that C-O bond polarity is significantly
> different in the supercritical state and in the gas state.
> On Fri, May 1, 2015 at 3:30 PM, Alex <nedomacho at gmail.com> wrote:
> > I wasn't talking about the initial post. I was talking about the fact
> > that in _very stable_ states the same numerical simulation with a
> > supposedly well-established set of interactions produces garbage.
> > VVC> The point is that any metastable state in numerical simulations
> > VVC> requires fine-tuned Hamiltonians.
> > --
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