Crystal Structure Prediction of Energetic Materials

Abstract

The synthesis and experimental testing of energetic materials can be hazardous, but their many industrial and military applications necessitate their constant research and development. We evaluate computational methods for predicting the crystal structures of energetic molecular organic crystals from their molecular structure as a first step in computationally evaluating materials, which could guide experimental work. Crystal structure prediction (CSP) is evaluated on a test set of 10 energetic materials with known crystal structures, initially using a rigid-molecule, anisotropic atom–atom force-field approach, followed by reoptimization of predicted crystal structures using dispersion-corrected solid-state density functional theory (DFT). CSP using the force field was found to provide good results for some molecules, whose known crystal structures are reproduced by one of the lowest-energy predictions, but are more variable than typical results for other small organic molecules. Reoptimization of predicted crystal structures using solid-state DFT leads to reliable predictions, demonstrating CSP as an approach that can be applied in the area of energetic materials discovery and development.

Crystal Structure Landscape of Diarylethene-Based Crystalline Solids: A Comprehensive CSD Analysis

“…As machine learning and artificial intelligence play an increasingly important role in crystal structure prediction and crystal engineering, − it is critical that these tools be provided with high-quality and complete data. The CSD is an unparalleled repository for small-molecule single-crystal data; however, it is reliant upon entries from the scientific community it serves.…”

Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO2: A Quantum Crystallography Perspective

“…It is well known that hydrogen atoms often participate in crucial bonding patterns and can influence molecular properties, e.g., reactivity [14], polarity [15], or biological activity [16]. Thus, precise information about their positions is vital for understanding chemical reactions [17], designing drugs [18,19], or predicting material behaviors [20][21][22]. While neutron diffraction offers highly accurate information about crystal structures [23,24], it can be limited by insufficient crystal size and the availability of neutron sources.…”