An Efficient Method for the Direct Evaluation of the Excess Entropy for Two-Center-Lennard-Jones Liquids Using the Average of Scaled Acceptance Ratios

2002 ◽  
Vol 31 (4) ◽  
pp. 442-443
Author(s):  
Seung Do Hong ◽  
Du-Jeon Jang
Keyword(s):  
Efficient Method ◽  
Excess Entropy ◽  
Direct Evaluation ◽  
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

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

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
Sign in / Sign up

Export Citation Format

Share Document