The green solventethyl lactate: an experimental and theoretical characterization

Abstract

Ethyl lactate is a green, and economically viable, alternative to traditional solvents whose extensive use and scale-up to industrial level requires a deep and accurate knowledge of its properties in wide pressure–temperature ranges. In this work, the pressure–volume–temperature and pressure–viscosity–temperature behaviors are reported together with several derived properties of remarkable importance for process design purposes. The structure of the liquid is analyzed at the microscopic level using the Density Functional Theory and from classical molecular dynamics simulations. It is shown the competing effect of intra and intermolecular hydrogen bonding mainly through preferred positions. The predictive ability of the forcefield used for molecular dynamics simulations is studied, showing good results for most of the considered properties. Monte Carlo/Gibbs ensemble simulations were carried out to predict the phase equilibria of the fluid, considering the absence of experimental data.