Efficient search of molecular interaction parameters for polar liquids

Abstract

The use of molecular simulation methods to reproduce and predict experimental information has become an excellent option for designing new experiments. The success of these methods depends on the force field used. Their quality depends on the interaction parameters and the target properties used to obtain them. In this work, we review and extend the methodology developed by our group to obtain interaction parameters of polar liquids. In addition, an automated workflow is developed to obtain new force field parameters and the analysis of physical properties. It is applied to small molecules of various functional groups in organic chemistry. The dielectric constant, surface tension, liquid density, self-diffusion coefficient and solubility of a solute in water are used as target properties. The simulations are developed in liquid phase, liquid–vapour and liquid–liquid equilibriums. The procedure can be extended to include other target properties and has the advantage that the parameters can be obtained in shorter times. It also opens the possibility of studying a wide range of problems of scientific and technological interest.