Monte Carlo simulations of spherocylinders interacting with site-dependent square-well potentials.

ABSTRACT: Monte Carlo simulations are performed to study the self-assembly of a dilute system of spherocylinders interacting with square-well potential. The interactions are defined between randomly placed sites on the axis of the spherocylinder, akin to the interacting groups on a rigid rodlike molecule. This model therefore also serves as a minimal coarse-grained representation of a system of low molecular weight or stiff polymers with contour lengths significantly lower than the persistence length, interacting predominantly with short-range interactions (e.g., hydrogen bonding). The spherocylinder concentration, square-well interaction strength and range, and fraction of interacting sites are varied to study the phase behavior of the system. We observe the formation of dispersed, bundled, and net

SUBMITTER: Yellam K 

PROVIDER: S-EPMC10866863 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature