Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids

2015 ◽  
Vol 143 (16) ◽  
pp. 164512 ◽  
Author(s):  
Debdas Dhabal ◽  
Andrew Huy Nguyen ◽  
Murari Singh ◽  
Prabir Khatua ◽  
Valeria Molinero ◽  
...  
Keyword(s):  
Excess Entropy ◽  
Lennard Jones

Excess entropy scaling of transport properties of Lennard-Jones chains

2008 ◽  
Vol 129 (16) ◽  
pp. 164904 ◽  
Author(s):  
Teena Goel ◽  
Chandra Nath Patra ◽  
Tulsi Mukherjee ◽  
Charusita Chakravarty
Keyword(s):  
Transport Properties ◽  
Excess Entropy ◽  
Lennard Jones

scholarly journals Isomorph Invariance of Higher-Order Structural Measures in Four Lennard–Jones Systems

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1746
Author(s):  
Mahajabin Rahman ◽  
Benjamin M. G. D. Carter ◽  
Shibu Saw ◽  
Ian M. Douglass ◽  
Lorenzo Costigliola ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Nearest Neighbor ◽  
Excess Entropy ◽  
Orientational Order ◽  
Higher Order ◽  
Local Order ◽  
Lennard Jones ◽  
Bond Orientational Order ◽  
Thermodynamic Phase ◽  
Condensed Liquid

In the condensed liquid phase, both single- and multicomponent Lennard–Jones (LJ) systems obey the “hidden-scale-invariance” symmetry to a good approximation. Defining an isomorph as a line of constant excess entropy in the thermodynamic phase diagram, the consequent approximate isomorph invariance of structure and dynamics in appropriate units is well documented. However, although all measures of the structure are predicted to be isomorph invariant, with few exceptions only the radial distribution function (RDF) has been investigated. This paper studies the variation along isomorphs of the nearest-neighbor geometry quantified by the occurrence of Voronoi structures, Frank–Kasper bonds, icosahedral local order, and bond-orientational order. Data are presented for the standard LJ system and for three binary LJ mixtures (Kob–Andersen, Wahnström, NiY2). We find that, while the nearest-neighbor geometry generally varies significantly throughout the phase diagram, good invariance is observed along the isomorphs. We conclude that higher-order structural correlations are no less isomorph invariant than is the RDF.

Numerical study of the low-frequency atomic dynamics in a Lennard-Jones glass

1998 ◽  
Vol 77 (2) ◽  
pp. 473-484 ◽  
Author(s):  
M. Sampoli, P. Benassi, R. Dell'Anna,
Keyword(s):  
Numerical Study ◽  
Low Frequency ◽  
Lennard Jones

Equation of state of a Lennard-Jones 12-6 pairwise additive fluid

1980 ◽  
Vol 45 (4) ◽  
pp. 977-983 ◽  
Author(s):  
Jan Sýs ◽  
Anatol Malijevský
Keyword(s):  
Equation Of State ◽  
Empirical Equation ◽  
The State ◽  
Critical Properties ◽  
Lennard Jones ◽  
State Behaviour ◽  
Compressibility Factors

An empirical equation of state was proposed, which is based on pseudoexperimental data on the state behaviour. The equation can be used at reduced temperatures from the range 0.7-100.0 and reduced densities up to 2. Calculated compressibility factors and critical properties agree well with available literature data.

Excess entropy of the systems of molecules differing in size and shape

1983 ◽  
Vol 48 (1) ◽  
pp. 192-198 ◽  
Author(s):  
Tomáš Boublík
Keyword(s):  
Equation Of State ◽  
Hard Spheres ◽  
Excess Entropy ◽  
Convex Bodies ◽  
Pure Substance ◽  
Liquid Equilibrium ◽  
Simple Rules ◽  
Different Shapes ◽  
The Mean

The excess entropy of mixing of mixtures of hard spheres and spherocylinders is determined from an equation of state of hard convex bodies. The obtained dependence of excess entropy on composition was used to find the accuracy of determining ΔSE from relations employed for the correlation and prediction of vapour-liquid equilibrium. Simple rules were proposed for establishing the mean parameter of nonsphericity for mixtures of hard bodies of different shapes allowing to describe the P-V-T behaviour of solutions in terms of the equation of state fo pure substance. The determination of ΔSE by means of these rules is discussed.

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