Vapour-liquid phase equilibria and interfacial properties of fatty acid methyl esters from molecular dynamics simulations was written by Feria, Esther;Algaba, Jesus;Miguez, Jose Manuel;Mejia, Andres;Gomez-Alvarez, Paula;Blas, Felipe J.. And the article was included in Physical Chemistry Chemical Physics in 2020.Quality Control of Methyl heptanoate The following contents are mentioned in the article:
We have determined the phase equilibrium and interfacial properties of a Me ester homologous series (from Me acetate to Me heptanoate) using direct simulations of the vapor-liquid interfaces. The Me esters are modelled using the united atom approach in combination with transferable parameters for phase equilibrium (TraPPE) force fields for alkanes, alkenes, carbon dioxide, ethers, and carboxylic acids in a transferable way. This allows us to take into account explicitly both dispersive and coulombic interactions, as well as the repulsive Pauli-exclusion interactions. Simulations are performed in the NVT or canonical ensemble using mol. dynamics. Vapor-liquid surface tension is determined using the virial route, i.e., evaluating the normal and tangential components of the pressure tensor along the simulation box. We have also calculated d. profiles, coexistence densities, vapor pressures, surface entropies and enthalpies, and interfacial thickness as functions of temperature, as well as the normal boiling temperatures and the critical temperatures, densities, and pressures for each member of the series. Special attention is paid to the comparison between exptl. data taken from the literature and our results obtained using mol. dynamics simulations. We also analyze the effect of increasing the mol. weight of the Me esters (at fixed temperature) on all the properties considered, with special emphasis on phase equilibrium envelopes and surface tension. The TraPPE force fields transferred from other mols. and chem. families are able to predict accurately the exptl. vapor-liquid phase envelopes of Me esters. We also compare the results obtained from simulations of the surface tension, with exptl. data taken from the literature. To our knowledge, this is the first time that vapor-liquid phase equilibrium and interfacial properties, and particularly surface tension, of this Me ester homologous series are obtained using computer simulation. This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0Quality Control of Methyl heptanoate).
Methyl heptanoate (cas: 106-73-0) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Esters are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Quality Control of Methyl heptanoate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics