Advancing thermodynamic group-contribution methods by machine learning: UNIFAC 2.0
Year: 2024
Type: article
Abstract: Accurate prediction of thermodynamic properties is pivotal in chemical engineering for optimizing process efficiency and sustainability. Physical group-contribution (GC) methods are widely employed for this purpose but suffer from historically grown, incomplete parameterizations, limiting their applicability and accuracy. In this work, we overcome these limitations by combining GC with matrix completion methods (MCM) from machine learning. We use the novel approach to predict a complete set of pair-interaction parameters for the most successful GC method: UNIFAC, the workhorse for predicting activity coefficients in liquid mixtures. The resulting new method, UNIFAC 2.0, is trained and validated on more than 224,000 experimental data points, showcasing significantly enhanced prediction accuracy (e.g., nearly halving the mean squared error) and increased scope by eliminating gaps in the original model’s parameter table. Moreover, the generic nature of the approach facilitates updating the method with new data or tailoring it to specific applications. • A hybrid model combining group-contribution methods and machine learning is developed. • UNIFAC 2.0, an advanced version of UNIFAC, is introduced. • Excellent accuracy of UNIFAC 2.0 for predicting activity coefficients was found. • UNIFAC 2.0 offers nearly unlimited applicability since all parameters are available. • The new model can easily be implemented in exiting process simulators.
Source: Chemical Engineering Journal
Language: English
Subfield: Biomedical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,490
OpenAlex ID: W4405634872