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

## TL;DR

This paper uses Monte Carlo simulations to study how rod-like particles with short-range interactions self-assemble into different structures.

## Contribution

A new coarse-grained model for rod-like particles with site-dependent square-well interactions is introduced and studied.

## Key findings

- Dispersed, bundled, and network configurations were observed under varying interaction parameters.
- The model mimics the behavior of low molecular weight polymers with short-range interactions.
- Results align with atomistic simulations of weak polyelectrolytes.

## 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 network configurations of the system that may be compared with previous atomistic simulation results of weak polyelectrolytes.