The green solvent ethyl lactate: an experimental and theoretical characterization

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