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Studying Large Amplitude Oscillatory Shear Response of Soft Materials

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Published on: April 25, 2019

Soft-sphere soft glasses.

D M Heyes¹, S M Clarke, A C Brańka

¹BP Institute, Bullard Laboratories, University of Cambridge, Madingley Road, Cambridge CB3 OEZ, United Kingdom. d.heyes@imperial.ac.uk

The Journal of Chemical Physics

|December 2, 2009

Summary

This summary is machine-generated.

Molecular dynamics simulations reveal how particle softness affects fluid properties. As particles become softer (lower n), the glass transition shifts, and transport properties like diffusion and viscosity change significantly.

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Area of Science:

Computational physics
Soft matter physics
Statistical mechanics

Background:

The soft-sphere pair potential (SSP) is a fundamental model for studying fluid behavior.
Understanding the influence of particle softness on thermodynamic and transport properties is crucial.

Purpose of the Study:

To investigate the physical properties of model fluids interacting via the SSP, particularly for small values of the exponent n.
To determine the equation of state, radial distribution function, and transport properties (self-diffusion, shear viscosity) as a function of particle softness and density.

Main Methods:

Molecular dynamics simulations were employed to compute physical properties.
The soft-sphere pair potential phi(r)=epsilon(sigma/r)(n) was used, with emphasis on small n values (approaching 3+).
A screened soft-sphere potential (SSSP) was introduced to analyze long-range potential effects.

Main Results:

An accurate two-term equation of state was derived for the SSP fluid.
The compressibility factor Z approaches Z=B(2)zeta(n/3) as n tends to 3+.
Self-diffusion (D) decreases by ~75% and shear viscosity (eta) increases by ~3x along the fluid-solid coexistence line as n decreases from infinity to 3.25.
The ideal glass transition shifts towards the solid phase with increasing particle softness (decreasing n).

Conclusions:

Particle softness significantly impacts fluid phase behavior and transport properties.
The SSP model provides a valuable framework for understanding these effects.
The SSSP offers a computationally efficient alternative for static properties and transport coefficients.