Work

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

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide 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 a 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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c01339

Authors: David Bodesheim, Alexander Croy, Gianaurelio Cuniberti

Institutions: Max Bergmann Zentrum für Biomaterialien, Technische Universität Dresden, Friedrich Schiller University Jena, Dresden Center for Computational Materials Science

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: Friedrich-Schiller-Universität Jena, Deutsche Forschungsgemeinschaft, Technische Universität Dresden