Automatic Coarse Graining of Polymers

TL;DR

This paper reviews various semi-automatic and automatic methods for coarse-graining polymers, focusing on deriving effective potentials and matching structures across scales, with discussions on dynamic time-scale mapping and related optimization techniques.

Contribution

It provides a comprehensive overview of recent coarse-graining schemes for polymers, highlighting their methodologies and applications in structure matching and dynamic scaling.

Findings

Comparison of different coarse-graining techniques

Discussion on methods for dynamic time-scale mapping

Identification of similarities with other optimization areas

Abstract

Several recently proposed semi--automatic and fully--automatic coarse--graining schemes for polymer simulations are discussed. All these techniques derive effective potentials for multi--atom units or super--atoms from atomistic simulations. These include techniques relying on single chain simulations in vacuum and self--consistent optimizations from the melt like the simplex method and the inverted Boltzmann method. The focus is on matching the polymer structure on different scales. Several ways to obtain a time-scale for dynamic mapping are discussed additionally. Finally, similarities to other simulation areas where automatic optimization are applied as well are pointed out.