2007
DOI: 10.1103/physreve.76.011201
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Entropy, local order, and the freezing transition in Morse liquids

Abstract: The behavior of the excess entropy of Morse and Lennard-Jones liquids is examined as a function of temperature, density, and the structural order metrics. The dominant pair correlation contribution to the excess entropy is estimated from simulation data for the radial distribution function. The pair correlation entropy (S2) of these simple liquids is shown to have a threshold value of (-3.5+/-0.3)kB at freezing. Moreover, S2 shows a T(-2/5) temperature dependence. The temperature dependence of the pair correla… Show more

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Cited by 36 publications
(31 citation statements)
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“…The λ ¼ 16 liquid satisfies the T −2=5 scaling over the temperature range from T ¼ 0.18 to T thr ¼ 0.035, where T thr represents the threshold temperature below which the liquid crystallizes during the simulation run [36]. The values of S e at T m and T thr are −4.7k B and −5.4k B , respectively, consistent with results for other simple liquids [3,[42][43][44][45][46]. The total isobaric heat capacity, C p , shows a small rise on supercooling from 3.5k B to 4k B .…”
supporting
confidence: 79%
“…The λ ¼ 16 liquid satisfies the T −2=5 scaling over the temperature range from T ¼ 0.18 to T thr ¼ 0.035, where T thr represents the threshold temperature below which the liquid crystallizes during the simulation run [36]. The values of S e at T m and T thr are −4.7k B and −5.4k B , respectively, consistent with results for other simple liquids [3,[42][43][44][45][46]. The total isobaric heat capacity, C p , shows a small rise on supercooling from 3.5k B to 4k B .…”
supporting
confidence: 79%
“…• Quasiuniversality of the translational/orientational order-parameter maps of Debenedetti and coworkers [63][64][65].…”
Section: A Quasiuniversality Of Simple Systemsmentioning
confidence: 99%
“…The simulations in the solid phase were initiated at a low temperature ͑T = 0.1͒ with an ordered face-centered cubic ͑fcc͒ structure. 13,14 From the Monte Carlo runs for the 256-particle SLJ system, a set of 800 and 200 instantaneous configurations was sampled at equispaced intervals and used to initiate isochoric quenches to locate inherent structures and inherent saddles, respectively, corresponding to local minimizations of the potential energy U͑r͒ and the gradient-squared function W͑r͒ = ٌ͉U͉ 2 , respectively. 49 Along each isobar, the simulation temperatures were gradually in- creased until the superheated solid spontaneously melted.…”
Section: Computational Detailsmentioning
confidence: 99%
“…[12][13][14] The relationship of S e to the calorimetric entropy is obvious. As a dimensionless quantity, it can serve as a good variable to monitor either temperature-or pressure-driven freezing process.…”
Section: Introductionmentioning
confidence: 99%