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

Institutions

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
Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

How does flexibility shape anomalies in core-softened dimeric fluids?

Leandro B. Krott, José Rafael Bordin, T.P.O. Nogueira, Davi Felipe Kray Silva
The Journal of Chemical Physics
Material Dynamics and Properties
article

How does flexibility shape anomalies in core-softened dimeric fluids?

Leandro B. Krott, José Rafael Bordin, T.P.O. Nogueira, Davi Felipe Kray Silva
article en

Abstract

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.

The Journal of Chemical PhysicsVol. 163(17)
Universidade Federal de Pelotas (BR), Universidade de São Paulo (BR), Universidade Federal de Santa Catarina (BR)
Openalex Percentile: Top 74%
Material Dynamics and Properties
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.