Related Experiment Video
Updated: Sep 2, 2025

Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers
Published on: September 4, 2015
Prediction of the Phase Composition Profile of Three-Compound Mixtures in Liquid-Liquid Equilibrium: A
Gonçalo V S M Carrera1, Mariana L Cruz1, Kyrylo Klimenko1
1Chemistry Department LAQV-REQUIMTE, NOVA School of Science and Technology, 2829-516, Caparica, Portugal.
Abstract:
Machine-learning models were developed to predict the composition profile of a three-compound mixture in liquid-liquid equilibrium (LLE), given the global composition at certain temperature and pressure. A chemoinformatics approach was explored, based on the MOLMAP technology to encode molecules and mixtures. The chemical systems involved an ionic liquid (IL) and two organic molecules. Two complementary models have been optimized for the IL-rich and IL-poor phases. The two global optimized models are highly accurate, and were validated with independent test sets, where combinations of molecule1+molecule2+IL are different from those in the training set. These results highlight the MOLMAP encoding scheme, based on atomic properties to train models that learn relationships between features of complex multi-component chemical systems and their profile of phase compositions.
More Related Videos
Related Concept Videos
Distillation: Vapor–Liquid Equilibria
Phase Diagram
Phase Diagrams
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
The first step is to identify all the chemical reactions involved, The...
Chemical and Solubility Equilibria
Extraction: Partition and Distribution Coefficients
For extracting a solute from an aqueous phase into an...

