Role of the attractive forces in a supercooled liquid

Bidragets oversatte titel: De attraktive kræfters rolle i en underafkølet væske

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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.
Bidragets oversatte titelDe attraktive kræfters rolle i en underafkølet væske
TidsskriftPhysical Review E (Statistical, Nonlinear, and Soft Matter Physics)
Udgave nummer2
Antal sider4
StatusUdgivet - 19 feb. 2021

Bibliografisk note

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

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