The influence of molecular shape on glass-forming behavior in a minimalist trimer model

• Published in: Soft matter Vol. 19; no. 47; pp. 9282 - 9292
• Main Authors: Uranga Wassermann, María Victoria, Soulé, Ezequiel Rodolfo, Balbuena, Cristian
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 06.12.2023
• Subjects: Azo compounds; Conformation; Deceleration; Heterogeneity; Molecular conformation; Molecular dynamics; Rigidity; Trimers
• ISSN: 1744-683X; 1744-6848
• DOI: 10.1039/d3sm01495a

In this study, we employed molecular dynamics simulations to probe the influence of molecular morphological changes on the dynamic behavior of a model consisting of trimer molecules. This model, comprising a chain of three particles, facilitates the exploration of variations in the internal angle between these particles. Our findings highlight the significant impact of molecular conformation: systems with more linear conformations, characterized by larger internal angles, exhibit relaxation times several orders of magnitude greater than their counterparts with smaller internal angles. Furthermore, we delve into the role of angular interaction rigidity, uncovering a pronounced deceleration in dynamics and an increase in dynamic heterogeneity as rigidity escalates. This model not only provides insights into azobenzene-type systems but also sets the stage for subsequent research into the microscopic nuances of related systems, with potential extensions to composite systems. In this study, using molecular dynamics simulations on a trimer model, we investigate how variations in molecule's internal angles influence the dynamic and structural aspects of the system.