Hello, I’m a beginner and still learning about LAMMPS and currently studying about water. Usually, I just read old mailing question from LAMMPS website and not confident to ask in the forum, but currently, it’s 404 not found. I wanted to know, is it possible to simulate water vaporization with LAMMPS? are there any example of it?
I can’t find material or paper about it, mostly I found about condensation or vapor-liquid system. I have tried to “modify” SPCE water model script I found but I got an error.
or maybe any other advice? A little background, I tried to simulate water adsorption on silica surrounded with argon gas for my undergraduate study. My supervisor told me to simulate the individual components so I also could learn how to use LAMMPS, I have simulated silica, water SPCE and argon, but the water is not a gas. My other supervisor advised me to use fix deposit instead to insert argon and water at the silica surface than make water vapor simulation.
To simulate water vapor you have to simulate the correct conditions: you need to set and maintain suitable values for temperature and density.
You need to keep in mind that if you use a specific water potential, that those do not follow exactly the density/temperature/pressure relations that you have from experimental water. As a beginner it is also recommended to stay away from phase transitions. on the other hand, you don’t want to go near or beyond the critical point.
Density is essentially an input parameter.
You define the volume of the system, you create the atoms/molecules. Thus you control the density of the entire system. Whether you have a vapor or drops of liquid or grains of solid then is determined by the phase diagram. Getting the actual density is a simple exercise in math and thermodynamics.