CaSPA - an Algorithm for Calculation of the Size of Percolating Aggregates

TL;DR

CaSPA is an algorithm designed to accurately compute the size of percolating aggregates in systems with periodic boundary conditions by calculating the gyration tensor, demonstrated on a triblock copolymer system.

Contribution

The paper introduces CaSPA, a novel algorithm that accounts for periodic boundary effects in aggregate size calculations, combining macro and microscale moments.

Findings

Successfully applied to a triblock copolymer system

Accurately distinguishes finite and infinite aggregate components

Enhances understanding of phase transitions in polymer systems

Abstract

We present an algorithm (CaSPA) which accounts for the effects of periodic boundary conditions in the calculation of size of percolating aggregated clusters. The algorithm calculates the gyration tensor, allowing for a mixture of infinite (macroscale) and finite (microscale) principle moments. Equilibration of a triblock copolymer system from a disordered initial configuration to a hexagonal phase is examined using the algorithm.