Crystal Morphology Prediction of LTNR in Different Solvents by Molecular Dynamics Simulation

Molecular dynamics simulations were conducted using the attachment energy (AE) model to investigate the growth morphology of lead 2,4,6-trinitrororesorcinate (LTNR, lead styphnate) under vacuum and different solvents. The adsorption energy of LTNR on (001), (110), (011), (020), (111), (200), and (201) crystal planes were calculated. Meanwhile, the crystal morphology in solvents of ethanol, toluene, dichloromethane, acetone, dimethyl sulfoxide (DMSO), and water at 298 K was predicted by calculating the interaction energies between the solvents and crystal planes. The calculated results show that the morphology of LTNR crystals in different solvents is significantly different. In toluene, LTNR crystal morphologies are flat, while in pure solvents of ethanol, acetone, and DMSO, the number of crystal planes increases, and the crystal thickness is larger. In the water, LTNR tends to form tabular crystals, which is similar to the experimental results. Both radial distribution function (RDF) and mean squared displacement (MSD) analyses reveal that hydrogen bonding dominates the interactions between LTNR and solvent molecules. Solvent molecules with higher diffusion coefficients exhibit increased desorption tendencies from crystal surfaces, which may reduce their inhibitory effects on specific crystallographic planes. However, no direct correlation exists between solvent diffusion coefficients and crystal plane growth rates, suggesting that surface attachment kinetics or interfacial energy barriers play a more critical role in crystal growth.