[gmx-users] Supercritical CO2

[Alex]

A cursory search yields:

http://www.sciencedirect.com/science/article/pii/0009261496003971#
http://www.sciencedirect.com/science/article/pii/S0009261403006407
http://link.springer.com/article/10.1007%2Fs11814-011-0248-5

The first one has some parameters, maybe trying them would be a start.

Alex



On Fri, May 1, 2015 at 3:40 PM, Jarrett Lee Wise <jwise6 at uwyo.edu> wrote:

> 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.
>
>
> Jarrett
>
> -----Original Message-----
> 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
> Cc: gmx-users
> 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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