Equation of state of supercooled water simulated using the extended simple point charge intermolecular potential

1997 ◽  
Vol 107 (18) ◽  
pp. 7443-7450 ◽  
Author(s):  
Stephen Harrington ◽  
Peter H. Poole ◽  
Francesco Sciortino ◽  
H. Eugene Stanley
Keyword(s):  
Equation Of State ◽  
Point Charge ◽  
Supercooled Water ◽  
Intermolecular Potential ◽  
Simple Point

Density of CO2 Hydrate by Monte Carlo Simulation

2006 ◽  
Vol 220 (5) ◽  
pp. 691-696 ◽  
Author(s):  
M Ferdows ◽  
M Ota
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Calculated Result ◽  
Point Charge ◽  
Potential Model ◽  
Physical Property ◽  
Intermolecular Potential ◽  
Simple Point ◽  
Temperature And Pressure ◽  
Number Of Particles

In order to perform the density of CO2 hydrate, Monte Carlo simulations have been carried out under constant temperature and pressure conditions. The physical property of density have been focused for the clathrate hydrate of CO2: CO2.5.75H2O; CO2.7.67H2O at temperatures ranging from 150 to 280 K and pressure up to 10 Mpa in the number of particles, temperature, and pressure (NPT) ensemble using simple point charge (SPC) intermolecular potential model of water. Comparisons between Monte Carlo-calculated result SPC and the result calculated by transferable intermolecular potential (TIP4P) model are also presented.

Phase equilibria in extended simple point charge ice‐water systems

1995 ◽  
Vol 103 (22) ◽  
pp. 9744-9755 ◽  
Author(s):  
Luis A. Báez ◽  
Paulette Clancy
Keyword(s):  
Phase Equilibria ◽  
Point Charge ◽  
Water Systems ◽  
Simple Point ◽  
Ice Water
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