ارائه مدل پیش‌بینی حساسیت به ضربه مبتنی بر ویژگی‌های ساختاری کوکریستال‌های پرانرژی

zohari, narges; ranjbarbajestani, iman; chegini, mitra

Volume 18, Issue 2 (9-2023) مواد پرانرژی 2023, 18(2): 99-106 | Back to browse issues page

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zohari N, ranjbarbajestani I, chegini M. ارائه مدل پیش‌بینی حساسیت به ضربه مبتنی بر ویژگی‌های ساختاری کوکریستال‌های پرانرژی. مواد پرانرژی 2023; 18 (2) :99-106
URL: http://isaem.ir/article-1-1490-en.html

ارائه مدل پیش‌بینی حساسیت به ضربه مبتنی بر ویژگی‌های ساختاری کوکریستال‌های پرانرژی

Narges Zohari ^*

, Iman Ranjbarbajestani

, Mitra Chegini

Malek Ashtar University of Technology , nargeszohari@gmail.com

Abstract: (151 Views)

In this study, multiple linear regression (MLR) was used as a safe, fast, inexpensive and common method to predict the impact sensitivity of energetic cocrystals. For this purpose, the data related to 22 energetic cocrystal compounds were collected from different sources and then, using DRAGON software, a number of molecular descriptors were extracted such as chemical composition, number of atoms, functional groups, etc. Then, by selecting the best descriptors affecting the impact sensitivity of energetic cocrystals such as the number of carbon, oxygen, chlorine and bromine atoms, as well as the number of nine-member rings in the cocrystal structure, a model with a linear relationship determination coefficient(R² 0.954) was obtained. The root mean square deviation (RMSD) and average absolute deviation (AAD) were calculated as 4.55 and 3.53 J, respectively. Also, internal validation methods with acceptable values (Q²_LOO=0.927 and Q²_LMO=0.958) were used to evaluate the accuracy and predictive power of the model. All the calculations show the high reliability of the obtained model, which can be a unique model for predicting the impact sensitivity of energetic cocrystals.

Keywords: Impact Sensitivity, Energetic Cocrystals, Multiple Linear Regression Method, Structural Descriptors

Full-Text [PDF 1395 kb] (16 Downloads)

Type of Study: Research | Subject: مدلسازی
Published: 2024/03/30