Role of the attractive forces in a supercooled liquid

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Molecular dynamics simulations of crystallization in a supercooled liquid of Lennard-Jones particles with different range of attractions shows that the inclusion of the attractive forces from the first, second, and third coordination shell increases the trend to crystallize systematic. The bond order
Q6 in the supercooled liquid is heterogeneously distributed with clusters of particles with relative high bond order for a supercooled liquid, and a systematic increase of the extent of heterogeneity with increasing range of attractions. The onset of crystallization appears in such a cluster, which together explains the attractive forces influence on crystallization. The mean-square displacement and self-diffusion constant exhibit the same dependence on the range of attractions in the dynamics and shows, that the attractive forces and the range of the forces plays an important role for bond ordering, diffusion, and crystallization.
Translated title of the contributionDe attraktive kræfters rolle i en underafkølet væske
Original languageEnglish
Article number022611
JournalPhysical Review E (Statistical, Nonlinear, and Soft Matter Physics)
Issue number2
Number of pages4
Publication statusPublished - 19 Feb 2021

Bibliographical note

Funding Information:
This work was supported by the VILLUM Foundation's Matter project Grant No. 16515.

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