Isomorph Invariance of Higher-Order Structural Measures in Four Lennard-Jones Systems
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 i...
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Published in | Molecules (Basel, Switzerland) Vol. 26; no. 6; p. 1746 |
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Abstract | 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. |
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AbstractList | 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,
NiY
2
). 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. 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. |
Author | Schrøder, Thomas B Carter, Benjamin M G D Costigliola, Lorenzo Saw, Shibu Dyre, Jeppe C Ingebrigtsen, Trond S Pedersen, Ulf R Rahman, Mahajabin Douglass, Ian M |
AuthorAffiliation | 3 “Glass and Time”, IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark; shibus@ruc.dk (S.S.); ianmd@ruc.dk (I.M.D.); lorenzoc@ruc.dk (L.C.); trond@ruc.dk (T.S.I.); tbs@ruc.dk (T.B.S.); urp@ruc.dk (U.R.P.) 1 Department of Physics, Emory University, Atlanta, GA 30322, USA; mahajabin.rahman@emory.edu 2 Bristol Centre for Functional Nanomaterials, Tyndall Avenue, Bristol BS8 1TL, UK; benjamin.carter@bristol.ac.uk |
AuthorAffiliation_xml | – name: 1 Department of Physics, Emory University, Atlanta, GA 30322, USA; mahajabin.rahman@emory.edu – name: 2 Bristol Centre for Functional Nanomaterials, Tyndall Avenue, Bristol BS8 1TL, UK; benjamin.carter@bristol.ac.uk – name: 3 “Glass and Time”, IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark; shibus@ruc.dk (S.S.); ianmd@ruc.dk (I.M.D.); lorenzoc@ruc.dk (L.C.); trond@ruc.dk (T.S.I.); tbs@ruc.dk (T.B.S.); urp@ruc.dk (U.R.P.) |
Author_xml | – sequence: 1 givenname: Mahajabin surname: Rahman fullname: Rahman, Mahajabin organization: Department of Physics, Emory University, Atlanta, GA 30322, USA – sequence: 2 givenname: Benjamin M G D orcidid: 0000-0002-7920-7455 surname: Carter fullname: Carter, Benjamin M G D organization: Bristol Centre for Functional Nanomaterials, Tyndall Avenue, Bristol BS8 1TL, UK – sequence: 3 givenname: Shibu orcidid: 0000-0002-6010-2477 surname: Saw fullname: Saw, Shibu organization: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark – sequence: 4 givenname: Ian M surname: Douglass fullname: Douglass, Ian M organization: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark – sequence: 5 givenname: Lorenzo surname: Costigliola fullname: Costigliola, Lorenzo organization: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark – sequence: 6 givenname: Trond S surname: Ingebrigtsen fullname: Ingebrigtsen, Trond S organization: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark – sequence: 7 givenname: Thomas B surname: Schrøder fullname: Schrøder, Thomas B organization: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark – sequence: 8 givenname: Ulf R surname: Pedersen fullname: Pedersen, Ulf R organization: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark – sequence: 9 givenname: Jeppe C orcidid: 0000-0002-0770-5690 surname: Dyre fullname: Dyre, Jeppe C organization: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark |
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CitedBy_id | crossref_primary_10_1016_j_physrep_2023_11_004 crossref_primary_10_1021_acs_jpclett_2c00408 crossref_primary_10_1039_D1SM00233C crossref_primary_10_1103_PhysRevE_105_015208 |
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Keywords | bond-orientational order hidden scale invariance Voronoi structures density scaling isomorph invariance Frank-Kasper bonds Lennard-Jones system icosahedral local order excess entropy |
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Snippet | In the condensed liquid phase, both single- and multicomponent Lennard-Jones (LJ) systems obey the "hidden-scale-invariance" symmetry to a good approximation.... In the condensed liquid phase, both single- and multicomponent Lennard–Jones (LJ) systems obey the “hidden-scale-invariance” symmetry to a good approximation.... |
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SubjectTerms | bond-orientational order density scaling Frank-Kasper bonds icosahedral local order Lennard-Jones system Voronoi structures |
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Title | Isomorph Invariance of Higher-Order Structural Measures in Four Lennard-Jones Systems |
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