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Functionalization of Single-walled Carbon Nanotubes with Thermo-reversible Block Copolymers and Characterization by Small-angle Neutron Scattering

Functionalization of Single-walled Carbon Nanotubes with Thermo-reversible Block Copolymers and Characterization by Small-angle Neutron Scattering

Published on: June 1, 2016

New structural anomaly induced by nanoconfinement.

Leandro B Krott¹, José Rafael Bordin, Marcia C Barbosa

¹Instituto de Física, Universidade Federal do Rio Grande do Sul , Caixa Postal 15051, CEP 91501-970, Porto Alegre, RS Brazil.

The Journal of Physical Chemistry. B

|December 11, 2014

Summary

This summary is machine-generated.

We investigated anomalous fluid structures in nanopores. Altering fluid interactions revealed new anomalies and layer transitions, impacting fluid behavior near surfaces.

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Area of Science:

Physical Chemistry
Materials Science
Computational Physics

Background:

Understanding fluid behavior in confined nanoporous materials is crucial for various applications.
Anomalous fluid properties arise from specific intermolecular interactions, especially under confinement.
Core-softened (CS) potentials model fluids with unique structural characteristics.

Purpose of the Study:

To explore the structural properties of anomalous fluids confined within a nanopore.
To investigate how fluid-fluid interaction potential, specifically attractive well depth, influences anomalous behavior.
To analyze the translational order parameter (t) and excess entropy (s(2)) in fluid layers near the nanopore wall.

Main Methods:

Molecular dynamics simulations were employed to model the fluid-surface system.
Core-softened (CS) potentials were used to represent the fluid particles.
Systematic variation of the attractive well depth in the fluid-fluid interaction potential.

Main Results:

Shallow attractive well depths induced a three-to-two layer transition and a novel anomalous region in translational order and excess entropy.
Deeper attractive well depths led to a transition from layered structures to a bulk-like profile, showing only one anomaly region.
The observed anomalies in translational order parameter (t) and excess entropy (s(2)) are dependent on fluid-fluid and fluid-surface interactions.

Conclusions:

The study demonstrates that tuning fluid-fluid interactions significantly alters structural anomalies in confined fluids.
A new type of structural anomaly was identified in systems with shallow attractive well depths.
Results provide insights into designing nanoporous materials with tailored fluid responses.