2025/04/30 by Jun Komatsu, Kenichiro Koga, Jonas Berx · 1 voice
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Hydrogels: synthesis, properties, applications #Material Dynamics and Properties #Surfactants and Colloidal Systems
paper · pdf · doi:10.1063/5.0280838
openalex created_date 2025/10/10 · openalex publication_date 2025/11/20 · openalex updated_date 2026/07/29
We investigate the structural and topological properties of hydrophobic homopolymer chains in aqueous solutions using molecular dynamics simulations and circuit topology (CT) analysis. By combining geometric observables, such as the radius of gyration and the degree of aggregation, with CT data, we capture the relationship between coil-globule and aggregation transitions, resolving the system's structural changes with temperature. Our results reveal a temperature-driven collective transition from isolated coiled chains to globular aggregates. At a characteristic transition temperature Tc, each chain in multichain systems undergoes a rapid coil-globule collapse, coinciding with aggregation, in contrast to the gradual collapse observed in single-chain systems at infinite dilution. This collective transition is reflected in geometric descriptors and a reorganization of CT motifs, shifting from intrachain-dominated motifs at low temperatures to a diverse ensemble of multichain motifs at higher temperatures. CT motif enumeration provides contact statistics while offering a topologically detailed view of polymer organization. These findings highlight CT's utility as a structural descriptor for polymer systems and suggest applications for biopolymer aggregation and folding.