147 research outputs found
Scaled Particle Theory for Hard Sphere Pairs. II. Numerical Analysis
We use the extension of scaled particle theory (ESPT) presented in the
accompanying paper [Stillinger et al. J. Chem. Phys. xxx, xxx (2007)] to
calculate numerically pair correlation function of the hard sphere fluid over
the density range . Comparison with computer
simulation results reveals that the new theory is able to capture accurately
the fluid's structure across the entire density range examined. The pressure
predicted via the virial route is systematically lower than simulation results,
while that obtained using the compressibility route is lower than simulation
predictions for and higher than simulation predictions
for . Numerical predictions are also presented for the
surface tension and Tolman length of the hard sphere fluid
Quantification of Order in the Lennard-Jones System
We conduct a numerical investigation of structural order in the shifted-force
Lennard-Jones system by calculating metrics of translational and
bond-orientational order along various paths in the phase diagram covering
equilibrium solid, liquid, and vapor states. A series of non-equilibrium
configurations generated through isochoric quenches, isothermal compressions,
and energy minimizations are also considered. Simulation results are analyzed
using an ordering map representation [Torquato et al., Phys. Rev. Lett. 84,
2064 (2000); Truskett et al., Phys. Rev. E 62, 993 (2000)] that assigns to both
equilibrium and non-equilibrium states coordinates in an order metric plane.
Our results show that bond-orientational order and translational order are not
independent for simple spherically symmetric systems at equilibrium. We also
demonstrate quantitatively that the Lennard-Jones and hard sphere systems
sample the same configuration space at supercritical densities. Finally, we
relate the structural order found in fast-quenched and minimum-energy
configurations (inherent structures).Comment: 35 pages, 8 figure
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