Journal
JOURNAL OF STRUCTURAL CHEMISTRY
Volume 54, Issue -, Pages 221-232Publisher
PLEIADES PUBLISHING INC
DOI: 10.1134/S0022476613080040
Keywords
water; simulation; Monte Carlo; NpT; parallel computing; REMC
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The Monte Carlo method and parallel computing are used to calculate the thermodynamic properties of water (density, heat capacity, compressibility, thermal expansion coefficient, and static dielectric constant) in a wide range of temperatures (from 70 K to 530 K) at constant (atmospheric) pressure. Four groups of computational experiments are carried out, each for its own model of the water molecule: TIP3P (Jorgensen et al., 1983), SPC/E (Berendsen et al., 1987), TIP4P/2005 (Abascal&Vega, 2005), and TIP5P-E (Rick, 2004). An additional calculation based on the replica exchange method is conducted for the TIP4P/2005 model. A comparison of the calculated properties of water with experimental data suggests that the TIP4P/2005 model can provide highly realistic computer simulation results for water and aqueous solutions.
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