The use of simple structural parameters of energetic metal-organic frameworks to assess their density

Abstract

A new method is presented for accurately estimating the density (D) of energetic material-organic frameworks (EMOFs), which has vital role in determining their performance. The experimental density data for 124 EMOFs, which are composed of five or six-membered heterocyclic rings, has been used to develop and analyze the model. The model is constructed based on simple structural parameters and can be easily applied to EMOFs with complex compositions and structures. The performance of the new model in estimating density has been compared to the Dalirandeh et al. model. The values of statistical factors comprising mean absolute error (MAE), maximum absolute error (AEmax), root mean square error (RMSE), mean absolute percent error (MAPE), and coefficient of determination (R2) for Dalirandeh et al./new model are 0.09/0.07, 0.33/0.23, 0.12/0.10, 4.21/3.50, and 0.94/0.96, respectively. Statistical validations and applicability domain (AD) assessments have confirmed that the new model provides high accuracy, precision, reliability, and goodness-of-fit.