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Elastic Properties of Defective 2D Polymers from Regression Driven Coarse-Graining.

David Bodesheim¹, Alexander Croy², Gianaurelio Cuniberti^1,3

¹Institute for Materials Science and Max Bergmann Center for Biomaterials, TUD Dresden University of Technology, 01062 Dresden, Germany.

Journal of Chemical Theory and Computation

|October 23, 2025

Summary

We developed MikadoRR, a coarse-graining model for predicting the elastic properties of defective two-dimensional polymers (2DPs). This method enables accurate calculations and the derivation of design principles for tailored material properties.

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Area of Science:

Materials Science
Polymer Chemistry
Computational Materials Science

Background:

Two-dimensional polymers (2DPs) offer tunable properties via reticular synthesis, making them promising for advanced materials.
Accurate prediction of 2DPs' elastic behavior is vital for applications but hindered by computational challenges due to defects.
Existing models struggle to realistically simulate the mechanical properties of imperfect 2DPs.

Purpose of the Study:

To introduce a novel coarse-graining (CG) approach, MikadoRR, for efficient and accurate calculation of defective 2DP elastic properties.
To validate the CG model's performance against established methods for predicting mechanical behavior.
To establish a framework for deriving design principles for 2DPs with specific elastic characteristics.

Main Methods:

Developed MikadoRR, a CG model utilizing elastic beams with parameters derived from regression-based fitting.
Applied the MikadoRR model to simulate and calculate the elastic properties of 2DPs containing various defects.
Validated the model's accuracy for predicting properties at the microscale.

Main Results:

The MikadoRR CG model accurately calculates the elastic properties of defective 2DPs up to the microscale.
The model demonstrates efficiency compared to traditional atomistic simulations for large-scale 2DP analysis.
Key design principles for tailoring the elastic behavior of 2DPs were successfully derived from the CG model.

Conclusions:

MikadoRR provides a computationally efficient and accurate method for evaluating the elastic properties of defective 2DPs.
The developed CG approach facilitates the rational design of 2DP materials with targeted mechanical performance.
This work bridges the gap between synthesis, characterization, and application of 2DPs by enabling property prediction.