Structural Order for One-Scale and Two-Scale Potentials

TL;DR

This study uses molecular dynamics simulations to explore how structural order relates to water-like anomalies in spherically symmetric potentials with one or two length scales, highlighting the importance of multiple scales for water-like behavior.

Contribution

It demonstrates that water-like structural order anomalies occur only in two-scale ramp potentials, linking multiple length scales to water-like properties in simple models.

Findings

Both potentials show dynamic and thermodynamic anomalies.

Water-like structural order anomalies only occur in two-scale potential.

Two length scales are crucial for water-like structural behavior.

Abstract

We perform molecular dynamics simulations to investigate the relationship between structural order and water-like dynamic and thermodynamic anomalies in spherically-symmetric potentials having either one or two characteristic length scales. %The first potential has only one length scale which is the diameter of the ramp %without the hard core, and the second potential has two length scales: one is the %diameter of a ramp(softcore) and another one is the diameter of a %hard core with a ratio of 1.76. Structural order is characterized by translational and orientational order parameters. %analogous to those used in previous cases for water and %silica.Only the two-scale ramp potential exhibits properties %remarkably similar to those found for water and silica regarding the %relationship between structural order, dynamic anomalies, and thermodynamic %anomalies. We find that (i) dynamic and thermodynamic anomalies exist for both one-scale and two-scale ramp potentials, and (ii) water-like structural order anomalies exist only for the two-scale ramp potential. Our findings suggest that the water-like relationship between structural order and anomalies is related to the presence of two different length scales in the potential.