[gmx-users] Supercritical CO2
Jarrett Lee Wise
jwise6 at uwyo.edu
Fri May 1 23:40:52 CEST 2015
Does anyone know if any of the typical CO2 force fields are parameritized for supercritical CO2? But if anyone does publish (or have) a good model, I would very much appreciate the parameters.
Thanks again for all the input.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Alex
Sent: Friday, May 01, 2015 1:32 PM
To: Vitaly Chaban
Subject: Re: [gmx-users] Supercritical CO2
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 described.
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 specialize in.
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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