Vapor-liquid phase equilibria behavior prediction of
water/organic-organic binary mixture using machine learning
Abstract
Basic thermodynamic data plays an important role in chemical
applications. However, the traditional acquisition of thermodynamic data
through experiments is laborious. Thermodynamic data prediction is
considered as an alternative to the experiments, especially when
qualitative analysis is needed prior to experimental studies. In this
work, we report a successful machine-learning based approach to predict
the fundamental thermodynamics characteristics of vapor-liquid
equilibrium (VLE) process. A new dataset of the VLE experimental data of
210 kinds of binary mixture with screened descriptors were constructed.
The obtained results show that the VLE characteristics of the target
system can be fully revealed for a pre-analysis by ML methods and the RF
model has more excellent predictive ability on the VLE behavior than the
ANN model. This work pioneers the development of the generalized model
on the prediction of the VLE data and provide useful information for
mechanistic study on the VLE phenomenon.