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Measuring coexisting densities from a two-phase molecular dynamics simulation by voronoi tessellations.

Jared T Fern¹, David J Keffer, William V Steele

¹Physical Properties Research Facility, Chemical Engineering Department, 327 Dougherty Engineering Building, University of Tennessee, 1512 Middle Drive, Knoxville, Tennessee 37996-2200, USA.

The Journal of Physical Chemistry. B

|March 29, 2007

Summary

A novel algorithm accurately determines liquid and vapor densities from two-phase molecular dynamics (2phiMD) simulations. This method avoids arbitrary cutoffs and bins, offering new insights into near-critical fluid behavior.

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Area of Science:

Computational physics
Chemical engineering
Materials science

Background:

Accurate determination of bulk liquid and vapor densities is crucial for understanding phase behavior.
Existing methods for molecular dynamics simulations often rely on arbitrary cutoffs or spatial bins, introducing statistical inaccuracies.
Simulating systems near the critical point presents significant challenges due to complex fluid behavior.

Purpose of the Study:

To develop a new algorithm for determining bulk liquid and vapor densities from two-phase molecular dynamics (2phiMD) simulations.
To overcome limitations of existing methods, such as arbitrary cutoffs and spatial binning.
To enable simulations closer to the critical point and provide insights into near-critical fluid properties.

Main Methods:

Utilized Voronoi tessellations to calculate molecular volume for each point in the simulation.
Employed single-phase simulations as a self-consistency check for phase definitions.
Used the normalized variance of molecular volume from single-phase and two-phase simulations to define phases.
Performed direct simulations of the two-phase system up to a temperature of 1.292.

Main Results:

The new method accurately determines bulk liquid and vapor densities without arbitrary cutoffs or spatial bins.
Achieved excellent agreement with experimental results and Gibbs Ensemble Monte Carlo for coexisting densities.
Calculated critical properties: T(c) = 1.293 and rho(c) = 0.313.
Observed unique interfacial particle behavior, with some particles being neither liquid nor vapor below the critical temperature and some being both near the critical point.

Conclusions:

The presented algorithm provides a robust and accurate method for density determination in 2phiMD simulations.
The approach offers new insights into the complex nature of near-subcritical fluids and interfacial phenomena.
The method's ability to approach the critical point enhances its utility for studying phase transitions.