Hi all,
I intend to simulate water from ambient temperature(300K) to very high (~1300K) and as well as pressure upto 20 GPa. And I wish to take flexible water model, may be SPC/E or TIP/4P etc. I’ve searched the existing literature and the models which are being used by the current researchers, but I saw in the original papers that most of the models had been tested and validated below the the supercritical temperature ~670K. So I’m in confusion that will those models be capable to simulate the extreme condition pressure, temperature with sufficient accuracy ? Yes, I know that this is subjected to be checked by doing simulations but before going to that can anybody please guide me to find such references ?
As I’ve not so much expertise in water models so it will be a great help if anybody share experience.
Thanks a lot in advance.
According to the publication (Brodholt J., Wood B., “Simulations of the structure and thermodynamic properties of water at high pressures and temperatures”, DOI: 10.1029/92JB01407) both TIP/4P and SPC/E are able to simulate water particles in high temperature and pressure (up to 2500 K and 35 GPa).
Best wishes,
Michal
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one should note in addition that models like SPC/E or TIP4P (as all
simple classical water potentials) have known deficiencies even for
the temperature range they were parameterized for. in low density
supercritical conditions, the differences between them are usually
muted because of the high temperature breaking up even mid-range
correlations. not sure about how far you are off in high density
conditions, but i know that people have used such models under
"geothermal conditions" since the 1990s, when i was a grad student
(search the web/literature for Andrey Kalinichev) to find some
references.
good luck,
axel.