Abstract
The pressure of liquid water at normal density is obtained by molecular dynamics simulations based on four intermolecular potential functions derived from quantum chemical calculations of the water dimer; Matsuoka–Clementi–Yoshimine, Carravetta–Clementi, Clementi–Habitz, Yoon–Morokuma–Davidson. Among them, the Carravetta–Clementi potential gives the most reasonable temperature-dependence of pressure, although the absolute value is large compared with the experimental one. The fluid state is surveyed over a wide range of temperature and density with the Carravetta–Clementi potential. The equation of state of fluid water is determined by a least-square fitting of the calculated energies and pressures at 347 state points. The anomalous properties of liquid water observed experimentally are nonempirically reproduced on a semiquantitative level. The calculated equation of state of liquid water is consistent with the Speedy–Angell conjecture on the limit of stability of the liquid phase.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.