Calculating the p of subcritical and critical HO and DO

Thomsen, B.  ; 志賀 基之   

Thomsen, B.; Shiga, Motoyuki

In this study we seek to calculate the p of Sub- and Critical water using Path Integral Molecular Dynamics (PIMD). Using this method, we are able to capture both the dynamical effect of solvent relaxation and the isotope substitution effect. This makes the method ideal for studying the large change in p water undergoes as the temperature and pressure is increased towards supercritical levels, and the isotope effect on these changes.