How does flexibility shape anomalies in core-softened dimeric fluids?
Many liquids display water-like anomalies-such as density maxima, diffusion anomalies, and nonmonotonic structural order-that originate from the competition between interaction ranges or local motifs. Isotropic core-softened (CS) models capture these effects but often neglect intrinsic anisotropy and internal flexibility. Here, we investigate how bond stiffness k reshapes anomalous behavior in dimeric CS fluids. By tuning k from highly flexible to effectively rigid, we show that rigidity shifts the temperature of maximum density , narrows the diffusion anomalies to lower temperatures, and modifies the structural order. Most importantly, increased stiffness introduces emergent geometric length scales in the center-of-mass radial distribution function. In the rigid limit, the anisotropy-induced peak at r ≃ 1.5 overtakes the intrinsic CS feature at r ≃ 1.2, reorganizing the hierarchy of relevant distances. This three-scale competition (two radial and one geometric) provides a unified explanation for the correlated shifts of anomalies across the P-T plane, establishing bond stiffness as a key control parameter to tune anomaly-driven behavior in anisotropic soft matter.
Authors
- Leandro B. Krott (ORCID: https://orcid.org/0000-0001-9554-4016)
- José Rafael Bordin (ORCID: https://orcid.org/0000-0002-8025-6529)
- T.P.O. Nogueira (ORCID: https://orcid.org/0000-0002-0688-9395)
- Davi Felipe Kray Silva (ORCID: https://orcid.org/0009-0000-2931-8766)
Institutions
- Universidade Federal de Pelotas (BR)
- Universidade de São Paulo (BR)
- Universidade Federal de Santa Catarina (BR)
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2025-11-05
- DOI
- https://doi.org/10.1063/5.0300142
- Primary Topic
- Material Dynamics and Properties
- Type
- article
- Field-Weighted Citation Impact
- 0.00