Elastic properties of defective 2D polymers from regression driven coarse-graining

27 March 2025, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Two-dimensional polymers (2DPs) are an interesting class of polymers due to their reticular synthetic assembly which make them an ideal platform for designing materials with specific target properties. Predicting and understanding their elastic behavior is crucial for their application. However, a realistic calculation of their properties remains computationally challenging due to the ubiquitous presence of defects in synthesized 2DPs. Here, we introduce a coarse-graining (CG) approach based on elastic beams called MikadoRR with parameters extracted from simple regression-based fitting. This approach allows us to accurately calculate the elastic properties of defective 2DPs up to the microscale. Furthermore, we show that design principles of 2DPs for tailored elastic properties can be derived from this CG model.

Keywords

coarse-graining
two-dimensional polymers
covalent organic frameworks
2D polymers
elasticity
defects

Supplementary materials

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Supplementary Material including additional figures as well as a more detailed description of the coarse-graining models and the computation.
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