Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation

Abstract

Density, self-diffusion coefficient and shear viscosity of pure liquid water are predicted for temperatures between 280 and 373 K by molecular dynamics simulation and the Green-Kubo method. Four different rigid non-polarizable water models are assessed: SPC, SPC/E, TIP4P and TIP4P/2005. The pressure dependence of the self-diffusion coefficient and the shear viscosity for pure liquid water is also calculated and the anomalous behavior of these properties is qualitatively well predicted. Furthermore, transport properties as well excess volume and excess enthalpy of aqueous binary mixtures containing methanol or ethanol, based on the SPC/E and TIP4P/2005 water models, are calculated. Under the tested conditions, the TIP4P/2005 model gives the best quantitative and qualitative agreement with experiments for the regarded transport properties. The deviations from experimental data are of 5 to 15% for pure liquid water and 5 to 20% for the water + alcohol mixtures. Moreover, the center of mass power spectrum of water as well as the investigated mixtures are analyzed and the hydrogen-bonding structure is discussed for the different states.

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

“…The changes in these quantities in Table II were small so that they may not be meaningful considering the statistical uncertainty, but these anomalous tendencies have been shown by experiments at the room temperature 71,72 and indicated in simulations of several water models at/below the room temperature. 62,73,74 Note that η and the integrated auto-correlation function I η (t) obtained by the ZMM are close to the SPME results, compared with the group-cutoff RF and the potential shifting method. 45 Finally note that the change in the ZMM parameters induces the change in the equilibrated density and that the change in the equilibrated density induces the change in the physical properties which also depend on the force field.…”

Prediction of Transport Properties of Liquid Ammonia and Its Binary Mixture with Methanol by Molecular Simulation

“…The present work studies the capability of a rigid, non-polarizable molecular model for ammonia, which is computationally efficient [6], to predict the transport properties of greatest importance for the industry, i.e., shear viscosity, thermal conductivity, and diffusion coefficients [1], by molecular dynamics (MD) simulation. This work on ammonia, which is a weakly hydrogen bonding liquid [7], is a continuation of previous successful molecular simulation studies on transport properties of strongly hydrogen bonding liquids: water, methanol, ethanol, and their binary mixtures [8,9]. Along these lines, the self-diffusion coefficient, the shear viscosity, and the thermal conductivity were studied here for ammonia.…”

A comparison of the value of viscosity for several water models using Poiseuille flow in a nano-channel

“…The conclusion was that, at least at these temperatures, the value of the viscosity is very well predicted (slightly less than 5% error) with the TIP4P/2005 water model. Guevara-Carrion et al 21 compared the SPC, SPC/E, TIP4P, and TIP4P/2005 model for the prediction of several transport properties of pure liquid water and mixtures with methanol and ethanol. They found that the TIP4P/2005 model performed better than the other models over the whole range of properties.…”