Crystallization tendencies of modelled Lennard-Jones liquids with different attractions.
Journal of Chemical Physics; 2018, Vol. 148 Issue 1, p1-N.PAG, 11p, 1 Diagram, 1 Chart, 6 Graphs
MOLECULAR simulation methods
GIBBS' energy diagram
Molecular dynamics simulations are performed on simple models composed of monoatomic Lennard-Jones atoms for which the repulsive interaction is the same but the attractive part is tuned. We investigate the precise role of the attractive part of the interaction potential on different structural, dynamical, and thermodynamical properties of these systems in the liquid and crystalline states. It includes crystallization trends for which the main physical ingredients involved have been computed: the diffusion coefficient, the Gibbs energy difference between the liquid and the crystalline state, and the crystal-liquid interfacial free energy. Results are compared with predictions from the classical nucleation theory including transient and steady-state regimes at moderate and deeper undercooling. The question of the energetic and entropic impact of the repulsive and attractive part of the interaction potential towards crystallization is also addressed. [ABSTRACT FROM AUTHOR]
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