From Atoms to Colloids: Does the Frenkel Line Exist in Discontinuous Potentials?

Ciprian G. Pruteanu; Marcus N. Bannerman; Marcin Kirsz; Leo Lue; Graeme J. Ackland

doi:10.1021/acsomega.2c08056

From Atoms to Colloids: Does the Frenkel Line Exist in Discontinuous Potentials?

Ciprian G. Pruteanu^*, Marcus N. Bannerman^*, Marcin Kirsz, Leo Lue^*, Graeme J. Ackland^*

^*Corresponding author for this work

Engineering

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Abstract

The Frenkel line has been proposed as a crossover in the fluid region of phase diagrams between a “nonrigid” and a “rigid” fluid. It is generally described as a crossover in the dynamical properties of a material and as such has been described theoretically using a very different set of markers from those with which is it investigated experimentally. In this study, we have performed extensive calculations using two simple yet fundamentally different model systems: hard spheres and square-well potentials. The former has only hardcore repulsion, while the latter also includes a simple model of attraction. We computed and analyzed a series of physical properties used previously in simulations and experimental measurements and discuss critically their correlations and validity as to being able to uniquely and coherently locate the Frenkel line in discontinuous potentials.

Original language	English
Pages (from-to)	12144-12153
Number of pages	10
Journal	ACS Omega
Volume	8
Issue number	13
Early online date	23 Mar 2023
DOIs	https://doi.org/10.1021/acsomega.2c08056
Publication status	Published - 4 Apr 2023

Bibliographical note

Funding Information:
The authors thank Dr. John Proctor for fruitful discussions during the preparation of the current manuscript. This work was supported by the ERC Advanced Grant HECATE. For the purpose of open access, the author has applied a Creative Commons Attribution (CC BY) license to any Author Accepted Manuscript version arising from this submission.

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Pruteanu_etal_ACSO_FromAtomstoColloids_VOR
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title = "From Atoms to Colloids: Does the Frenkel Line Exist in Discontinuous Potentials?",

abstract = "The Frenkel line has been proposed as a crossover in the fluid region of phase diagrams between a “nonrigid” and a “rigid” fluid. It is generally described as a crossover in the dynamical properties of a material and as such has been described theoretically using a very different set of markers from those with which is it investigated experimentally. In this study, we have performed extensive calculations using two simple yet fundamentally different model systems: hard spheres and square-well potentials. The former has only hardcore repulsion, while the latter also includes a simple model of attraction. We computed and analyzed a series of physical properties used previously in simulations and experimental measurements and discuss critically their correlations and validity as to being able to uniquely and coherently locate the Frenkel line in discontinuous potentials.",

author = "Pruteanu, {Ciprian G.} and Bannerman, {Marcus N.} and Marcin Kirsz and Leo Lue and Ackland, {Graeme J.}",

note = "Funding Information: The authors thank Dr. John Proctor for fruitful discussions during the preparation of the current manuscript. This work was supported by the ERC Advanced Grant HECATE. For the purpose of open access, the author has applied a Creative Commons Attribution (CC BY) license to any Author Accepted Manuscript version arising from this submission.",

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AU - Kirsz, Marcin

AU - Lue, Leo

AU - Ackland, Graeme J.

N1 - Funding Information: The authors thank Dr. John Proctor for fruitful discussions during the preparation of the current manuscript. This work was supported by the ERC Advanced Grant HECATE. For the purpose of open access, the author has applied a Creative Commons Attribution (CC BY) license to any Author Accepted Manuscript version arising from this submission.

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AB - The Frenkel line has been proposed as a crossover in the fluid region of phase diagrams between a “nonrigid” and a “rigid” fluid. It is generally described as a crossover in the dynamical properties of a material and as such has been described theoretically using a very different set of markers from those with which is it investigated experimentally. In this study, we have performed extensive calculations using two simple yet fundamentally different model systems: hard spheres and square-well potentials. The former has only hardcore repulsion, while the latter also includes a simple model of attraction. We computed and analyzed a series of physical properties used previously in simulations and experimental measurements and discuss critically their correlations and validity as to being able to uniquely and coherently locate the Frenkel line in discontinuous potentials.

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From Atoms to Colloids: Does the Frenkel Line Exist in Discontinuous Potentials?

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