Search

In this article, we trained a machine learning (ML) model to connect microstructural details of an energetic material formulation to its performance for the purpose of guiding the discovery of new explosive formulations. Our hypothesis was that the algorithm would robustly learn the training data and produce an accurate surrogate model. Specifically, the algorithm learned the relationship between details of the void size distribution (VSD), initiating shock pressure, and the energetic material performance. We used realistic constraints on the VSD and a range of cases were ingested by a physically informed reactive flow model working within a hydrodynamic solver running on high-performance computing resources. The ML algorithm produced a surrogate model that accurately predicted known test points around the parameter space. In addition to the utility of the model and the process used for its development, we noted interesting comparisons between what we, the authors—subject matter experts, would heuristically conclude from the training data and the surrogate model predictions. We detected nuanced details that were missed by the surrogate model; however, these details are not important to an energetic material formulator. We concluded that the algorithm did indeed robustly learn the training data and produce an accurate surrogate model. We further concluded that the surrogate model is a powerful tool to guide the formulator in the absence of subject matter experts and limited-access computing resources. [ABSTRACT FROM AUTHOR]

Artificial intelligence (AI) is rapidly emerging as a enabling tool for solving complex materials design problems. This paper aims to review recent advances in AI‐driven materials‐by‐design and their applications to energetic materials (EM). Trained with data from numerical simulations and/or physical experiments, AI models can assimilate trends and patterns within the design parameter space, identify optimal material designs (micro‐morphologies, combinations of materials in composites, etc.), and point to designs with superior/targeted property and performance metrics. We review approaches focusing on such capabilities with respect to the three main stages of materials‐by‐design, namely representation learning of microstructure morphology (i. e., shape descriptors), structure‐property‐performance (S−P−P) linkage estimation, and optimization/design exploration. We leave out "process" as much work remains to be done to establish the connectivity between process and structure. We provide a perspective view of these methods in terms of their potential, practicality, and efficacy towards the realization of materials‐by‐design. Specifically, methods in the literature are evaluated in terms of their capacity to learn from a small/limited number of data, computational complexity, generalizability/scalability to other material species and operating conditions, interpretability of the model predictions, and the burden of supervision/data annotation. Finally, we suggest a few promising future research directions for EM materials‐by‐design, such as meta‐learning, active learning, Bayesian learning, and semi‐/weakly‐supervised learning, to bridge the gap between machine learning research and EM research. [ABSTRACT FROM AUTHOR]

Highlights • Cost-effective strategies for developing surrogate models for drag on particles in shocked flows are explored. • A machine learning technique is used to develop the surrogate models from simulations based training data. • The training data are obtained from 3D simulations of shock-particle interaction. • The current study shows that the cost of developing simulation-based surrogate models can be reduced by using the multi-fidelity techniques. Abstract Macroscale simulations of shocked particulate flows rely on closure laws to model momentum transfer between the fluid and dispersed particles phase. Developing closure models from experimental data is expensive. Robust and accurate closures laws can be obtained through surrogate modeling using high-resolution mesoscale simulations. However, development of surrogate models for drag from 3D high-fidelity simulations of shock interaction with clusters of particles can be computationally prohibitive. This paper explores various strategies to efficiently construct surrogate models for drag on particles in the shocked flow. The cost of generating training data is reduced by selecting optimal grid resolutions, particle arrangements in clusters, and size of particle clusters, i.e., by selecting suitable representative volumes (RVEs). Different surrogate modeling strategies such as multi-fidelity and parameter-by-parameter construction approaches are examined. The surrogate models obtained from the different methods are compared to determine the most cost-effective machine learning based surrogate modeling method in the context of shock-particle interactions. [ABSTRACT FROM AUTHOR]