Prediction of Density and Viscosity of Biofuel Compounds Using Machine Learning Methods

In the present work, temperature dependent models for the prediction of densities and dynamic viscosities of pure compounds within the range of possible alternative fuel mixture components are presented. The proposed models have been derived using machine learning methods including Artificial Neural Networks and Support Vector Machines. Experimental data used to train and validate the models was extracted from the DIPPR database. A comparison between models using an ample range of molecular descriptors and models using only functional group count descriptors as inputs was performed, and consensus models were created by testing different combinations of the individual models. The resulting consensus models’ predictions were in agreement with the available experimental data. Comparisons were also made between predictions of our models and correlations validated by the DIPPR staff. Our models were used to predict densities and dynamic viscosities of compounds for which no experimental data exists. Our models were also used to estimate other properties such as kinematic viscosities, critical temperatures, and critical pressures for compounds in the database. Finally, predictions were used to study the main trends of density and viscosity at the aforementioned temperatures as a function of the number of carbon atoms for chemical families of interest.