Monte Carlo Simulation of Deep Eutectic Solvents Based on Choline Chloride and Phenyl propionic Acids

Deep eutectic solvents (DESs) are a mixture of two or more components with a meltingpoint lower than either of its individual components. DESs are obtained by mixing a quaternaryammonium halide salt, a hydrogen-bond acceptor (HBA), with a hydrogen bond donor (HBD)molecule, which should be able to form a complex with the halide, leading to a significantdepression of the freezing point. The most common DES are based on choline chloride,carboxylic acids and other hydrogen-bond donors, such as urea, citric acid, succinic acid, andglycerol [1].DESs have many use in different areas of chemistry such as electrochemistry, organic reactions,enzyme reactions, extraction or separation of gas, aromatics hydrocarbons, biodiesel andbioactive components[2]. Therefor the studying of phase transition behavior of this systems areimportant. Monte Carlo (MC) molecular simulations have been widely used to investigate phasetransition behavior. In this work, we have studied the DES based on choline chloride andCarboxylic acids (mixed in a 1:2 molar ratio) by Configurational- bias Monte Carlo simulations(CBMC) in the canonical ensemble. The Charmm27 force field was used. The Lennnard-Jonesparameters for all interactions are determined with the standard Lorentz-Berthelot combiningrules[3]. Monte Carlo simulation carried out by MCCCS-Towhee code in order to calculate thedata presented here. The structure of the mixture and pure component have been investigated bythe help of distribution functional (radial, spatial, angular distributions) as well asthermodynamics properties such as chemical potential, enthalpy have been reported. Finally,Phase transition behavior of eutectic mixture and pure choline chloride, phenyl propionic acidhave been evaluated.

Keywords:

Monte Carlo Simulation , Canonical Ensemble Monte Carlo , Charmm27 Force Field , MCCCS-Towhee Code