B. P. Prajwal | Searcharxiv

arXiv2025

Simulating dynamic bonding in soft materials

Dynamic bonding is an essential feature of many soft materials. Molecular simulations have proven to be a powerful tool for modeling bonding kinetics and thermodynamics in these materials, providing insights into their properties that cannot be obtained by experiments alone. Here, we review recent advances in modeling dynamic bonding in soft matter via molecular dynamics, Monte Carlo, and hybrid simulation methods, highlighting outstanding challenges and future directions.

cond-mat.soft↗

arXiv2020

Novel mesophase behavior in two-dimensional binary solid solutions

Monte Carlo simulations were used to study the assembly of binary mixtures of hard disks with squares, where the components have size ratios that optimize their co-assembly into compositionally disordered solids. It is observed that, along with the enhanced regions of solid miscibility, a continuous-looking transition from the disk-like to the square-like behavior occurred through a novel mosaic (M) phase, which seamlessly bridges the regions of hexatic mesophase of disks and the tetratic mesophase of squares. The M phase has interspersed tetratic, hexatic, and rhombic-like locally ordered clusters.

cond-mat.soft↗