I'm trying to simulate the phase diagram of water by applying MD methodology based on currently available Reax parameters, but before investing the computational efforts I just want to know whether this reaxFF is able to describe the ice phase of water? I have tested that it's suited with the liquid and gaseous phases of water.
Hi Abel,
Yes it is best to use non-reactive and semi-empirical rigid models of water in case of water to ice phase change. But I'm going to study the actual dynamics of the water molecules when it is subjected to a shock wave. Using of SHAKE ( which is necessary to be used with TIP4P/Ice model, Isn't it ? ) with such rigid model will not be capable to unfold the accurate fact like dynamical evolution and onset of any kind of phase change. So I was trying to do MD based on reaxFF, anyway thanks for your reply.
Best regards,
ReaxFF tends to underestimate the density of the ice-phases, but the overall crystal structure should remain intact. Also, the heat of vaporization is reasonably well described. Don't be surprised, though, if the density goes below 0.90 .
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