Even Strong Energy Polydispersity Does Not Affect the Average Structure and Dynamics of Simple Liquids

Trond S. Ingebrigtsen*, Jeppe C. Dyre*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Size-polydisperse liquids have become standard models for avoiding crystallization, thereby enabling studies of supercooled liquids and glasses formed, e.g., by colloidal systems. Purely energy-polydisperse liquids have been studied much less, but provide an interesting alternative. We here study numerically the difference in structure and dynamics obtained by introducing these two kinds of polydispersity into systems of particles interacting via the Lennard-Jones and EXP pair potentials. To a very good approximation, the average pair structure and dynamics are unchanged even for strong energy polydispersity, which is not the case for size-polydisperse systems. When the system at extreme energy polydispersity undergoes a continuous phase separation into lower and higher particle-energy regions whose structure and dynamics are different from the average, the average structure and dynamics are still virtually the same as for the monodisperse system. Our findings are consistent with the fact that the distribution of forces on the individual particles do not change when energy polydispersity is introduced, while they do change in the case of size polydispersity. A theoretical explanation remains to be found, however.

Original languageEnglish
JournalJournal of Physical Chemistry B
Volume127
Issue number12
Pages (from-to)2837-2846
Number of pages10
ISSN1520-6106
DOIs
Publication statusPublished - 30 Mar 2023

Bibliographical note

Funding Information:
The work was supported by the VILLUM Foundation’s Matter grant (No. 16515).

Keywords

  • Structural dynamics
  • Physical and chemical properties
  • Liquids
  • Energy
  • Chemical structure

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