Hybrid chemometric approach for estimating the heat of detonation of aromatic energetic compounds

Hayatullahi B Adeyemo; Taoreed O Owolabi; Muhammad A Suleiman; Kabiru O Akande; Jamal Alhiyafi; Sola Fayose; Sunday O Olatunji

doi:10.1016/j.heliyon.2019.e02035

Hybrid chemometric approach for estimating the heat of detonation of aromatic energetic compounds

Heliyon. 2019 Jul 26;5(7):e02035. doi: 10.1016/j.heliyon.2019.e02035. eCollection 2019 Jul.

Authors

Hayatullahi B Adeyemo^{1

2}, Taoreed O Owolabi³, Muhammad A Suleiman⁴, Kabiru O Akande⁵, Jamal Alhiyafi⁶, Sola Fayose³, Sunday O Olatunji⁶

Affiliations

¹ Information and Computer Science Department, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia.
² Computer Science Unit, Department of Mathematics, Usmanu Danfodiyo University, P.M.B. 2346, Sokoto, Nigeria.
³ Physics and Electronics Department, Adekunle Ajasin University, Akungba Akoko, Postal code 342111, Ondo State, Nigeria.
⁴ Deanship of Graduate Studies, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia.
⁵ Institute for Digital Communications, School of Engineering, University of Edinburgh, Edinburgh, Postal code EH8 9AB, United Kingdom.
⁶ Department of Computer Science, College of Computer Science and Information Technology, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia.

Abstract

This work presents an elegant technique for estimating the heat of detonation (HD) of thirty organic energetic compounds by combining support vector regression (SVR) and gravitational search algorithm (GSA). The work shows that numbers of nitrogen and oxygen atoms as well as the compound molar mass are sufficient as descriptors. On the basis of three performance measuring parameters, the hybrid GSA-SVR outperforms Mortimer and Kamlet (1968), Mohammad and Hamid (2004) and Mohammad (2006) models with performance improvement of 93.951%, 86.197%, and 47.104%, respectively. The superior performance demonstrated by the proposed method would be of immense significance in containing the potential damage of the explosives through quick estimation of HD of organic energetic compounds without loss of experimental precision.

Keywords: Gravitational search algorithm; Heat of detonation; Materials science; Organic energetic compounds; Support vector regression.