Accurate prediction of the sensitivity properties of high-energy materials (HEMs) and the study of their decomposition mechanisms are two major focuses within energetics research. Due to the hazards associated with the synthesis and handling of energetic materials, predictive models for HEM sensitivity are of great importance in enabling the safe and efficient development of future HEMs. Traditional predictive modeling of HEM decomposition via machine learning algorithms generally displays limited interpretability, while mechanistic studies of HEMs typically focus on small subsets of structurally analogous compounds lacking generalizability. This study aims to bridge the gap between predictive modeling and computational mechanistic analysis of HEMs, with the goal of providing chemically interpretable models for HEM sensitivity property prediction. Herein, we disclose the use of multivariate linear regression (MLR) modeling for the prediction of the decomposition temperature and impact sensitivity of HEMs. We report an explosophore-based approach to sensitivity property prediction featuring an ensemble of quantum mechanical parameters and computational workflows that enable rapid parameterization and modeling of energetic functional groups. We then employ these methods to accurately predict sensitivity properties of nitrogen-rich tetrazole and azide HEMs. These statistical MLR models are readily interpreted based on the principles of physical organic chemistry, producing structure-property relationships to guide the rational design of new HEMs. Furthermore, we extend our explosophore-based approach to predict the sensitivity properties of HEMs containing multiple, non-equivalent energetic functional groups through the identification of molecular triggers for the bulk decomposition of HEMs. Finally, we showcase the viability of our methods towards ab initio virtual screening of HEMs through predictive modeling of external test sets of tetrazole HEMs using structures and parameters generated exclusively in silico.
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Predicting Mechanical Properties of High-Performance Fiber-Reinforced Cementitious Composites by Integrating Micromechanics and Machine Learning
Current development of high-performance fiber-reinforced cementitious composites (HPFRCC) mainly relies on intensive experiments. The main purpose of this study is to develop a machine learning method for effective and efficient discovery and development of HPFRCC. Specifically, this research develops machine learning models to predict the mechanical properties of HPFRCC through innovative incorporation of micromechanics, aiming to increase the prediction accuracy and generalization performance by enriching and improving the datasets through data cleaning, principal component analysis (PCA), and K-fold cross-validation. This study considers a total of 14 different mix design variables and predicts the ductility of HPFRCC for the first time, in addition to the compressive and tensile strengths. Different types of machine learning methods are investigated and compared, including artificial neural network (ANN), support vector regression (SVR), classification and regression tree (CART), and extreme gradient boosting tree (XGBoost). The results show that the developed machine learning models can reasonably predict the concerned mechanical properties and can be applied to perform parametric studies for the effects of different mix design variables on the mechanical properties. This study is expected to greatly promote efficient discovery and development of HPFRCC.
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- Award ID(s):
- 2046407
- NSF-PAR ID:
- 10301378
- Date Published:
- Journal Name:
- Materials
- Volume:
- 14
- Issue:
- 12
- ISSN:
- 1996-1944
- Page Range / eLocation ID:
- 3143
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.3390/ma14123143
