Abstract
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.
Highlights
We compute a number of thermodynamic properties of pure ethanol and its binary mixtures with water for nine (OPLS-AA) and four (TraPPE-UA) site potential models of ethanol with two potential models of water
Regarding the structure factor of mixtures, the results coincide with experimental results, because the form factor was calculated using the sum of five Gaussians, rather than approximating it as the number of electrons in each group
The overall conclusion is that the TraPPE-UA potential model works well in predicting the surface tension, density, and diffusion in both the unary and binary mixture of ethanol with water
Summary
The study of thermodynamic, transport and structural properties is essential for a deep understanding of the aliphatic alcohol and its mixtures.[1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26] At a molecular scale, molecular dynamic simulation is an appropriate tool for analysing these static and dynamic properties; as it provides a direct path from microscopic to macroscopic properties. The present work is complementary to our previous work on methanol and its mixtures with water.[31] The main objective is to have comprehensive knowledge on the validity of the TraPPEUA32 and OPLS-AA14 ethanol models in producing the structural, dynamical, and thermodynamic properties, in both unary and binary mixtures, using relatively long chains of alcohol.
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