Molecular simulation of water along the liquid--vapor coexistence curve from 25 degree C to the critical point

Journal Article · Thu Nov 15 00:00:00 EST 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.459409· OSTI ID:6081721

de Pablo, J J; Prausnitz, J M ^[1]; Strauch, H J; Cummings, P T ^[2]

---

1. Department of Chemical Engineering, University of California, Berkeley, CA (USA) Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA (USA)
2. Department of Chemical Engineering, University of Virginia, Charlottesville, VA (USA)

Previous work has shown that the simple point-charge (SPC) model can represent the experimental dielectric constant of water. In this work, we present results of Monte Carlo simulations of SPC water in the isothermal--isobaric (NPT) ensemble and in the Gibbs ensemble. Long-range intermolecular interactions are included in these simulations by use of the Ewald summation method. When Ewald sums are used, simulated, uniphase liquid potential energies are slightly lower (in absolute value) than those obtained for a simple spherical cutoff of the intermolecular potential. The coexistence curve of SPC water is obtained from 25 to 300{degree}C. The critical constants of SPC water are estimated by adjusting the coefficients of a Wegner expansion to fit the difference between simulated liquid and vapor orthobaric densities; the estimated critical temperature is 314 {degree}C and the estimated critical density is 0.27 g/cm{sup 3}.

• DOE Contract Number: AC03-76SF00098; FG05-88ER13943
• OSTI ID: 6081721
• Journal Information: Journal of Chemical Physics; (USA), Vol. 93:10; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
WATER
DIELECTRIC PROPERTIES
STRUCTURE FACTORS
COMPUTERIZED SIMULATION
CRITICAL TEMPERATURE
EQUILIBRIUM
LIQUIDS
MEDIUM TEMPERATURE
MONTE CARLO METHOD
PHASE STUDIES
VAPORS
ELECTRICAL PROPERTIES
FLUIDS
GASES
HYDROGEN COMPOUNDS
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SIMULATION
THERMODYNAMIC PROPERTIES
TRANSITION TEMPERATURE
400201* - Chemical & Physicochemical Properties