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Article | REF: AF6045 V2

Mesoscopic Simulation of Polymers

Authors: Armand SOLDERA, Alexandre FLEURY

Publication date: April 10, 2020, Review date: November 25, 2021

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1. The need for mesoscopic methods

At the microscopic level, both quantum and atomistic methods are used. We refer the interested reader to the article on atomistic polymer simulation [AF 6 042] . Static properties are obtained by solving the time-independent Schrödinger equation, while dynamic properties are calculated by solving Newton's equation. On a macroscopic scale, the Langevin or Navier-Stokes equations are used to account for continuum mechanics. Between the two levels of representation lie mesoscopic methods, usually situated between 10 nm (10 –8 m) and 0.1 µm (10 –7 m).

To achieve longer simulation times, and thus break through the microscopic barrier, degrees of freedom representing the fastest intramolecular movements...

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