Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101678
Title: Anomalous behavior and structure of a liquid of particles interacting through the harmonic-repulsive pair potential near the crystallization transition
Authors: Levashov, V. A.
Ryltsev, R.
Chtchelkatchev, N. M.
Issue Date: 2019
Publisher: Royal Society of Chemistry
Citation: Levashov V. A. Anomalous behavior and structure of a liquid of particles interacting through the harmonic-repulsive pair potential near the crystallization transition / V. A. Levashov, R. Ryltsev, N. Chtchelkatchev. — DOI 10.1039/c9sm01475f // Soft Matter. — 2019. — Vol. 15. — Iss. 43. — P. 8840-8854.
Abstract: A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate polymorphism of complex crystal and quasicrystal structures. Therefore, it is of interest to investigate how different can be the structure of the fluid state in such systems at different pressures. Here we address this issue for a model liquid composed of particles interacting through the harmonic-repulsive pair potential. This system can form different crystal structures as the liquid is cooled. We find that, at certain pressures, the liquid exhibits unusual properties, such as a negative thermal expansion coefficient. Besides, the volume and the potential energy of the system can increase during crystallization. At certain pressures, the system demonstrates high stability against crystallization and it is hardly possible to crystallize it on the timescales of the simulations. To address the liquid's structure at high pressures, we consider the scaled pair distribution function (PDF) and the bond-orientational order (BOO) parameters. The marked change happening with the PDF, as pressure increases, is the splitting of the first peak which is caused by the appearance of non-negligible interactions with the second neighbors and the following rearrangement of the structure. Our findings suggest that non-Trivial effects, usually explained by different interactions at different spatial scales, can also be observed in one-component systems with simple one-length-scale ultrasoft repulsive interactions. © The Royal Society of Chemistry 2019.
Keywords: DISTRIBUTION FUNCTIONS
NEGATIVE THERMAL EXPANSION
POTENTIAL ENERGY
THERMAL EXPANSION
BOND ORIENTATIONAL ORDERS
CHARACTERISTIC PROPERTIES
CRYSTALLIZATION TRANSITIONS
EFFECTIVE INTERACTIONS
NEGATIVE THERMAL EXPANSION COEFFICIENTS
ONE-COMPONENT SYSTEMS
PAIR DISTRIBUTION FUNCTIONS
REPULSIVE INTERACTIONS
LIQUIDS
ARTICLE
CRYSTAL STRUCTURE
SIMULATION
URI: http://hdl.handle.net/10995/101678
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85074636803
PURE ID: 11331592
b12eff86-045b-4baa-b63b-28483bcc072e
ISSN: 1744683X
DOI: 10.1039/c9sm01475f
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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