Molecular Theory of Nucleation from Dilute Phases: Formulation and Application to Lennard-Jones Vapor

Addula, RKR and Punnathanam, SN (2021) Molecular Theory of Nucleation from Dilute Phases: Formulation and Application to Lennard-Jones Vapor. In: Physical Review Letters, 126 (14).

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Abstract

In this Letter, we present a molecular theory of nucleation from dilute phases such as vapors or dilute solutions. The theory can model the nonclassical two-step crystal nucleation seen in many systems. When applied to study and analyze the crystal nucleation pathways from Lennard-Jones vapor, we find that prior explanations of the two-step mechanism based on lower barrier height for liquid nuclei is incomplete. The analysis from the molecular theory reveal that a complete explanation would also require consideration of anisotropy in the diffusion constants for growth of liquid droplets vis-á-vis the crystal nuclei. © 2021 American Physical Society.

Item Type:	Journal Article
Publication:	Physical Review Letters
Publisher:	American Physical Society
Additional Information:	The copyright for this article belongs to American Physical Society
Keywords:	Crystallization, Barrier heights; Crystal nucleation; Crystal nuclei; Diffusion constant; Dilute solution; Liquid droplets; Molecular theory; Two-step mechanisms, Nucleation
Department/Centre:	Division of Mechanical Sciences > Chemical Engineering
Date Deposited:	14 Jul 2021 11:14
Last Modified:	14 Jul 2021 11:14
URI:	http://eprints.iisc.ac.in/id/eprint/68793

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