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This content will become publicly available on May 22, 2019

Title: Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (δ), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δμ) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory. In this study, we show that the classical nucleation theory is capable of predicting the nucleation barrier with excellent agreement to the simulated results when the curvature correction to the interfacial free energy is accounted for.
 [1] ; ORCiD logo [2]
  1. Univ. of Ruhuna, Matara (Sri Lanka). Dept. of Engineering Technology; Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
Publication Date:
Report Number(s):
Journal ID: ISSN 0021-9606
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 20; Journal ID: ISSN 0021-9606
American Institute of Physics (AIP)
Research Org:
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
heavy fermion systems; crystallography; interfaces; thermodynamic properties; crystallization; density functional theory; gas liquid interfaces; entropy; free energy
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1438283