Bridge function and other structural properties of core-softened model fluids from molecular dynamics simulations

¹Theoretical Chemistry Section, RC & CD Division, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400 085, India.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|September 21, 2002

Summary

Molecular dynamics simulations reveal system size affects bridge functions in fluids. A new correction scheme accurately accounts for finite size effects, crucial for understanding liquid water anomalies.

Area of Science:

Computational Physics
Statistical Mechanics
Materials Science

Background:

Liquid water exhibits complex static and dynamic anomalies.
The Stell-Hemmer core-softened potential in 2D successfully models these anomalies.
Understanding fluid behavior requires accurate pair distribution and bridge functions.

Purpose of the Study:

To perform 3D molecular dynamics simulations using a continuous Stell-Hemmer potential.
To investigate the system size dependence of the bridge function.
To develop and validate a self-consistent correction scheme for finite size effects.

Main Methods:

Three-dimensional molecular dynamics (MD) simulations.
Extrapolation of pair distribution functions using integral equation theory.
Extraction and analysis of the bridge function.
Development and application of a self-consistent finite size correction scheme.

Main Results:

Observed strong system size dependence of the bridge function, causing spurious structure factor values.
The developed correction scheme effectively corrects the bridge function even for small system sizes.
Studied the influence of temperature, density, and potential parameters on key functions.

Conclusions:

Finite size effects significantly impact bridge function calculations in MD simulations.
The proposed self-consistent correction method is essential for accurate results, especially with limited system sizes.
This work provides a reliable method for studying fluid anomalies and potential behavior.

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Bridge function and other structural properties of core-softened model fluids from molecular dynamics simulations

Area of Science:

Background:

Purpose of the Study:

Main Methods:

Main Results:

Conclusions:

Related Concept Videos

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