Molecular dynamics study of H₄TTP crystal morphology

Abstract

To understand the role of dimethyl sulfoxide (DMSO) on the crystal growth morphology of 2,3,5,6-tetra(1H-tetrazol-5-yl)pyrazine (H 4 TTP), the vacuum morphology of H 4 TTP crystal was predicted by the Bravais-Friedel-Donnay-Harker (BFDH) and the attachment energy (AE) models. The growth morphology of H 4 TTP in DMSO solvent was predicted using a modified AE model. The results show that the main growth surfaces of H 4 TTP in vacuum are (1 0 0), (0 0 2), (0 1 1), and (1 1 0) surfaces. Among them, (1 0 0) surface is the most important growth surface. (0 0 2) surface is the roughest crystal surface, while (1 1 0) surface is the flattest. (1 1 0) surface grows rapidly, and (1 0 0) surface has the greatest morphological importance. The analysis of radial distribution function shows that (1 0 0) surface has the strongest hydrogen bonding interactions in the interface between H 4 TTP and DMSO solvent. K E Y W O R D S 2,3,5,6-tetra(1H-tetrazol-5-yl) pyrazine (H 4 TTP), AE model, BFDH model, crystal morphology, molecular dynamics

Biomolecular phase separation through theoretical and computational microscope

“…134 The Monte Carlo (MC) scheme tracks a system through probabilistic calculations using random sampling, 135 while MD simulations involve integrating Newton's equations of motion, enabling representation of the positions, velocities, and accelerations of particles as functions of time. 136 Both methods are widely used in simulations of soft matter systems, [137][138][139][140][141][142] and can be applied to biomolecular phase separation.…”