Collective modes in simple melts: Transition from soft spheres to the hard sphere limit

Abstract We study collective modes in a classical system of particles with repulsive inverse-power-law (IPL) interactions in the fluid phase, near the fluid-solid coexistence (IPL melts). The IPL exponent is varied from n = 10 to n = 100 to mimic the transition from moderately soft to hard-sphere-li...

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Autores principales:	Sergey Khrapak, Boris Klumov, Lénaïc Couëdel
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/3d0da876ea874621a5d72a9b27a4c259
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spelling	oai:doaj.org-article:3d0da876ea874621a5d72a9b27a4c2592021-12-02T15:06:16ZCollective modes in simple melts: Transition from soft spheres to the hard sphere limit10.1038/s41598-017-08429-52045-2322https://doaj.org/article/3d0da876ea874621a5d72a9b27a4c2592017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-08429-5https://doaj.org/toc/2045-2322Abstract We study collective modes in a classical system of particles with repulsive inverse-power-law (IPL) interactions in the fluid phase, near the fluid-solid coexistence (IPL melts). The IPL exponent is varied from n = 10 to n = 100 to mimic the transition from moderately soft to hard-sphere-like interactions. We compare the longitudinal dispersion relations obtained using molecular dynamic (MD) simulations with those calculated using the quasi-crystalline approximation (QCA) and find that this simple theoretical approach becomes grossly inaccurate for $$n\,\gtrsim 20$$ n ≳ 20 . Similarly, conventional expressions for high-frequency (instantaneous) elastic moduli, predicting their divergence as n increases, are meaningless in this regime. Relations of the longitudinal and transverse elastic velocities of the QCA model to the adiabatic sound velocity, measured in MD simulations, are discussed for the regime where QCA is applicable. Two potentially useful freezing indicators for classical particle systems with steep repulsive interactions are discussed.Sergey KhrapakBoris KlumovLénaïc CouëdelNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Sergey Khrapak Boris Klumov Lénaïc Couëdel Collective modes in simple melts: Transition from soft spheres to the hard sphere limit
description	Abstract We study collective modes in a classical system of particles with repulsive inverse-power-law (IPL) interactions in the fluid phase, near the fluid-solid coexistence (IPL melts). The IPL exponent is varied from n = 10 to n = 100 to mimic the transition from moderately soft to hard-sphere-like interactions. We compare the longitudinal dispersion relations obtained using molecular dynamic (MD) simulations with those calculated using the quasi-crystalline approximation (QCA) and find that this simple theoretical approach becomes grossly inaccurate for $$n\,\gtrsim 20$$ n ≳ 20 . Similarly, conventional expressions for high-frequency (instantaneous) elastic moduli, predicting their divergence as n increases, are meaningless in this regime. Relations of the longitudinal and transverse elastic velocities of the QCA model to the adiabatic sound velocity, measured in MD simulations, are discussed for the regime where QCA is applicable. Two potentially useful freezing indicators for classical particle systems with steep repulsive interactions are discussed.
format	article
author	Sergey Khrapak Boris Klumov Lénaïc Couëdel
author_facet	Sergey Khrapak Boris Klumov Lénaïc Couëdel
author_sort	Sergey Khrapak
title	Collective modes in simple melts: Transition from soft spheres to the hard sphere limit
title_short	Collective modes in simple melts: Transition from soft spheres to the hard sphere limit
title_full	Collective modes in simple melts: Transition from soft spheres to the hard sphere limit
title_fullStr	Collective modes in simple melts: Transition from soft spheres to the hard sphere limit
title_full_unstemmed	Collective modes in simple melts: Transition from soft spheres to the hard sphere limit
title_sort	collective modes in simple melts: transition from soft spheres to the hard sphere limit
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/3d0da876ea874621a5d72a9b27a4c259
work_keys_str_mv	AT sergeykhrapak collectivemodesinsimplemeltstransitionfromsoftspherestothehardspherelimit AT borisklumov collectivemodesinsimplemeltstransitionfromsoftspherestothehardspherelimit AT lenaiccouedel collectivemodesinsimplemeltstransitionfromsoftspherestothehardspherelimit
_version_	1718388506023165952

Collective modes in simple melts: Transition from soft spheres to the hard sphere limit

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