The validity of the potential model in predicting the structural, dynamical, thermodynamic properties of the unary and binary mixture of water-alcohol: Ethanol-water case

Thermodynamic, dynamical, and structural properties of ethanol are numerically studied using two ethanol models: TraPPE-UA and OPLS-AA. These properties are computed with temperatures ranging from 200K to 300K, with steps of 10K, and also with different mole fractions of ethanol at 300K. The TraPPE-UA and OPLS-AA models are mixed with two water models: SPCE and TIP4P. These models have been previously shown to be the best models of methanol among nine different models. In our previous paper on methanol-water mixtures, the OPLS-AA model showed superiority over the TraPPE-UA model in predicting most properties. In this study, we show that the TraPPE-UA has better predictions in all computed properties when compared to the experimental results, except for the total structure factor of mixing with respect to the second maximum. (C) 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license.