Predicting the Surface Tension of Deep Eutectic Solvents Using Artificial Neural Networks.

Abstract

Studies on deep eutectic solvents (DESs), a new class of “green” solvents, are attracting increasing attention from researchers, as evidenced by the rapidly growing number of publications in the literature. One of the main advantages of DESs is that they are tailor-made solvents, and therefore, the number of potential DESs is extremely large. It is essential to have computational methods capable of predicting the physicochemical properties of DESs, which are needed in many industrial applications and research. Surface tension is one of the most important properties required in many applications. In this work, we report a relatively generalized artificial neural network (ANN) for predicting the surface tension of DESs. The database used can be considered comprehensive because it contains 1571 data points from 133 different DES mixtures in 520 compositions prepared from 18 ions and 63 hydrogen bond donors in a temperature range of 277–425 K. The ANN model uses molecular parameter inputs derived from the conductor-like screening model for real solvents (Sσ-profiles). The training and testing results show that the best performing ANN architecture consisted of two hidden layers with 15 neurons each (9–15–15–1). The proposed ANN was excellent in predicting the surface tension of DESs, as R2 values of 0.986 and 0.977 were obtained for training and testing, respectively, with an overall average absolute relative deviation of 2.20%. The proposed models represent an initiative to promote the development of robust models capable of predicting the properties of DESs based only on molecular parameters, leading to savings in investigation time and resources.