Chemistry Faculty Research

Title

A Simple Modelling Approach for Prediction of Standard State Real Gas Entropy of Pure Materials

Document Type

Article

Publication Date

2014

Abstract

The performance of an energy conversion system depends on exergy analysis and entropy generation minimisation. A new simple four-parameter equation is presented in this paper to predict the standard state absolute entropy of real gases (SSTD). The model development and validation were accomplished using the Linear Genetic Programming (LGP) method and a comprehensive dataset of 1727 widely used materials. The proposed model was compared with the results obtained using a three-layer feed forward neural network model (FFNN model). The root-mean-square error (RMSE) and the coefficient of determination (r(2)) of all data obtained for the LGP model were 52.24 J/(mol K) and 0.885, respectively. Several statistical assessments were used to evaluate the predictive power of the model. In addition, this study provides an appropriate understanding of the most important molecular variables for exergy analysis. Compared with the LGP based model, the application of FFNN improved the r(2) to 0.914. The developed model is useful in the design of materials to achieve a desired entropy value.

Publication Title

Sar and Qsar in Enviromental Research

Volume

25

Issue

9

First Page

695

Last Page

710