Gibbs ensemble Monte Carlo simulations of coexistence properties of a polarizable potential model of water

Journal Article · Sat Dec 01 04:00:00 EST 2001 · Journal of Chemical Physics

OSTI ID:15001093

Dang, Liem X ^[1]; Chang, Tsun-Mei ^[2]; Panagiotopoulos, A Z ^[3]

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1. BATTELLE (PACIFIC NW LAB)
2. University of Wisconsin-Parkside
3. Princeton University

The liquid/vapor coexistence density, the partial vapor pressure, and the heat of vaporization were calculated using Gibbs ensemble Monte Carlo simulation techniques. Long-range interactions such as charge-charge, charge-dipole, and dipole-dipole were evaluated using Ewald summation techniques. A polarizable potential model was used to describe the water-water interactions (Dang and Chang, J. Chem. Phys. 106, 8149, 1997). The model yields good agreement with the corresponding experimental data in the lower temperature region and moderate agreement in the higher temperature region. The critical temperature and density were estimated to be 565 K and 0.28 g/cm3.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 15001093
• Report Number(s): PNNL-SA-36156; KC0301020
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 7 Vol. 117
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
COMPUTERIZED SIMULATION
CRITICAL TEMPERATURE
DENSITY
INTERACTION RANGE
MONTE CARLO METHOD
VAPOR PRESSURE
VAPORIZATION HEAT
WATER