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

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

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 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.

Details

OriginalspracheEnglisch
Seiten (von - bis)11210-11218
Seitenumfang9
FachzeitschriftJournal of chemical theory and computation
Jahrgang21
Ausgabenummer21
PublikationsstatusVeröffentlicht - 11 Nov. 2025
Peer-Review-StatusJa

Externe IDs

PubMed 41129807
ORCID /0000-0001-5873-8751/work/199958540