The Monte Carlo approach to model and predict the melting point of imidazolium ionic liquids using hybrid optimal descriptors.

ABSTRACT: Ionic liquids (ILs) have captured intensive attention owing to their unique properties such as high thermal stability, negligible vapour pressure, high dissolution capacity and high ionic conductivity as well as their wide applications in various scientific fields including organic synthesis, catalysis, and industrial extraction processes. Many applications of ionic liquids (ILs) rely on the melting point (T _m). Therefore, in the present manuscript, the melting points of imidazolium ILs are studied employing a quantitative structure-property relationship (QSPR) approach to develop a model for predicting the melting points of a data set of imidazolium ILs. The Monte Carlo algorithm of CORAL software is applied to build up a robust QSPR model to calculate the values T

SUBMITTER: Lotfi S 

PROVIDER: S-EPMC9042335 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature