Polymer Science Faculty Research


Volume and structural analysis of super-cooled water under high pressure

Document Type


Publication Date

Spring 2012


Motivated by recent experimental study of super-cooled water at high pressure [1], we performed atomistic molecular dynamic simulations study on bulk water molecules at isothermal-isobaric ensemble. These simulations are performed at temperatures that range from 40 K to 380 K using two different cooling rates, 10K/\textit{ns} and 10K/5\textit{ns}, and pressure that ranges from 1atm to 10000 atm. Our analysis for the variation of the volume of the bulk sample against temperature indicates a downward concave shape for pressures above certain values, as reported in [1]. The same downward concave behavior is observed at high pressure on the mean-squared-displacements (MSD) of the water molecules when the MSD is plotted against time. To get further insight on the effect of the pressure on the sample we have also performed a structural analysis of the sample.



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