The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as modified versions of the TIP4P model. By design TIP4P reproduces the vaporization enthalpy of water at room temperature, whereas TIP4P/Ew and TIP4P/2005 match the temperature of maximum density and TIP...

Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions. In this work, we develop a direct 2D pressure field estimation method which is much faster than 3D methods without losing accuracy. The method is validated wi...

prediction of available vapor pressure data in the case of compounds containing c-h-o led to derivations and recommendations of standard equations for this property. the accuracy of vapor pressure estimations is essential to use as a basis to calculate acentric factor, thermal and equilibrium properties. in this study, according to the previous work, an accurate equation to estimate vapor press...

We analyze the properties of naturally formed nanobubbles in Lennard-Jones molecular dynamics simulations of liquid-to-vapor nucleation in the boiling and the cavitation regimes. The large computational volumes provide a realistic environment at unchanging average temperature and liquid pressure, which allows us to accurately measure properties of bubbles from their inception as stable, critica...

Surfaces of ice are covered with thin liquid water layers, called quasi-liquid layers (QLLs), even below their melting point (0 °C), which govern a wide variety of phenomena in nature. We recently found that two types of QLL phases appear that exhibit different morphologies (droplets and thin layers) [Sazaki G. et al. (2012) Proc Natl Acad Sci USA 109(4):1052-1055]. However, revealing the therm...

5 Germany 6 In a recent article, Zhang and Duan [1] presented a new potential model 7 for carbon dioxide (CO 2). It consists of three Lennard-Jones (LJ) sites to 8 account for repulsion and dispersion and three distributed partial charges to 9 describe the quadrupolar interaction. The molecular model is rigid and ro-10 tationally symmetric around the molecular axis. In that work [1], simulation...

Force fields based on a Lennard-Jones (LJ) 12-6 plus point charge functional form are developed for acetone and chloroform specifically to reproduce the minimum pressure azeotropy found experimentally in this system. Point charges are determined from a CHELPG population analysis performed on an acetone-chloroform dimer. The required electrostatic surface for this dimer is determined from ab ini...

Cavitation is a specific phenomenon in a liquid if any changes occur in the pressure field over time and distance. The effects of cavitation have become very useful in supporting chemical processes in the environmental protection technologies, especially in technologies related to the decomposition of substances particularly harmful to humans and his immediate surroundings. Cavitation can be re...