Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model

Abstract. In our previous study [Planková et al., EPJ Web. Conf. 92, 02071 (2015)], several molecular simulations of vapor-liquid phase interfaces for pure water were performed using the DL POLY Classic software. The TIP4P/2005 molecular model was successfully used for the modeling of the density profile and the thickness of phase interfaces together with the temperature dependence of the surface tension. In the current study, the extended simple point charge (SPC/E) model for water was employed for the investigation of vapor-liquid phase interfaces over a wide temperature range from 250 K to 600 K. The TIP4P/2005 model was also used with the temperature step of 25 K to obtain more consistent data compared to our previous study. Results of the new simulations are in a good agreement with most of the literature data. TIP4P/2005 provides better results for the saturated liquid density with its maximum close to 275 K, while SPC/E predicts slightly better saturated vapor density. Both models give qualitatively correct representation for the surface tension of water. The maximum absolute deviation from the IAPWS standard for the surface tension of ordinary water is 10.4 mN · m −1 and 4.1 mN · m −1 over the temperature range from 275 K to 600 K in case of SPC/E and TIP4P/2005, respectively.

show abstract

“…The [7] and the results by Vega and Miguel [8] and Sakamaki et al [9]. Table 2 for Vega and Miguel [8] and this study, respectively.…”

Section: Resultssupporting

confidence: 56%

“…In this study, we continue MD simulations of water [7] focused on the investigation of properties at the vapor-liquid phase interface. A series of MS was performed with both the SPC/E and TIP4P/2005 models in order to evaluate the density profiles, the thicknesses of the phase interface, and the surface tensions.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulations of the Vapor–Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models

Vinš

Celný

Planková

et al. 2016

EPJ Web of Conferences

Self Cite

View full text Add to dashboard Cite

show abstract

“…46 In Matsubara's saturated vapour density correlation, the sign of parameter c 7 must be changed (corrected c 7 ¼ 2.7024 Â 10 À11 ) to restore agreement with molecular simulation data. For thermophysical properties of TIP4P/2005 model, we used saturation pressure correlation by Vega et al 47 surface tension correlation by Vega and de Miguel, 46 which has been confirmed by simulations by Plankova´et al, 48 and fits of saturated vapour densities from Sakamaki et al 49 and liquid densities at 0.1 MPa by Abascal and Vega. 50 Because the nonisothermal correction required some properties not available for the molecular models, the correction was completely based on the properties of real water.…”

Section: Thermophysical Propertiesmentioning

confidence: 84%

“…For thermophysical properties of TIP4P/2005 model, we used saturation pressure correlation by Vega et al. 47 surface tension correlation by Vega and de Miguel, 46 which has been confirmed by simulations by Planková et al., 48 and fits of saturated vapour densities from Sakamaki et al. 49 and liquid densities at 0.1 MPa by Abascal and Vega.…”

Section: Nucleation Rate Data From Molecular Simulationsmentioning

confidence: 85%

Nucleation rates of droplets in supersaturated steam and water vapour–carrier gas mixtures between 200 and 450 K

Hrubý

Duška

Němec

et al. 2018

Proceedings of the Institution of Mechanical Engineers, Part A:

Self Cite

View full text Add to dashboard Cite

We compare experimental nucleation rates for water vapour in various carrier gases, estimated nucleation rates for steam, and nucleation rates obtained from molecular simulations. The data for steam are deduced from empirical adjustments of the classical nucleation theory developed by various authors to reproduce pressure and optical data for condensing steam flows in converging-diverging nozzles and turbine stages. By combining the data for nucleation in carrier gases and the data for steam nucleation, an unprecedented temperature range of 250 K is available to study the temperature dependence of nucleation rate. Original results of molecular dynamic simulations for TIP4P/2005 force field in the NVE (system constrained by number of particles, volume and energy) conditions are provided. Correction of classical nucleation theory for non-isothermal nucleation conditions is applied to experimental and simulated data. The nucleation rate data for steam follow a similar temperature trend as the nucleation rate data for water vapour in carrier gases at lower temperatures. The ratio of observed nucleation rates to classical nucleation theory predictions decreases more steeply with temperature than the empirical correlation by Wö lk et al. (J Chem Phys 2002; 117: 4954-4960). On the contrary to experimental data, the ratios of nucleation rates computed from molecular simulations to classical nucleation theory predictions do not show a significant temperature trend.

show abstract

The relationship between the formation of clusters containing tetrahedral molecules and the dynamic and thermodynamic anomalies of cooled TIP4P/2005 water

Sang

2016

Journal of the Korean Physical Society

View full text Add to dashboard Cite

Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model

Cited by 3 publications

References 20 publications

Molecular Simulations of the Vapor–Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models

Molecular Simulations of the Vapor–Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models

Nucleation rates of droplets in supersaturated steam and water vapour–carrier gas mixtures between 200 and 450 K

The relationship between the formation of clusters containing tetrahedral molecules and the dynamic and thermodynamic anomalies of cooled TIP4P/2005 water

Contact Info

Product

Resources

About