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Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations

Title
Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations
Authors
Jung, JiyunLee, JuminKim, Jun Soo
Ewha Authors
김준수
SCOPUS Author ID
김준수scopus
Issue Date
2015
Journal Title
CHEMICAL PHYSICS
ISSN
0301-0104JCR Link1873-4421JCR Link
Citation
vol. 449, pp. 1 - 9
Keywords
Lennard-Jones fluidCluster growthCluster coalescenceOstwald ripeningBrownian dynamics simulationPhase separation
Publisher
ELSEVIER SCIENCE BV
Indexed
SCI; SCIE; SCOPUS WOS
Abstract
We present a simulation study on the mechanisms of a phase separation in dilute fluids of Lennard-Jones (LJ) particles as a model of self-interacting molecules. Molecular dynamics (MD) and Brownian dynamics (BD) simulations of the LJ fluids are employed to model the condensation of a liquid droplet in the vapor phase and the mesoscopic aggregation in the solution phase, respectively. With emphasis on the cluster growth at late times well beyond the nucleation stage, we find that the growth mechanisms can be qualitatively different: cluster diffusion and coalescence in the MD simulations and Ostwald ripening in the BD simulations. We also show that the rates of the cluster growth have distinct scaling behaviors during cluster growth. This work suggests that in the solution phase the random Brownian nature of the solute dynamics may lead to the Ostwald ripening that is qualitatively different from the cluster coalescence in the vapor phase. (C) 2015 Elsevier B.V. All rights reserved.
DOI
10.1016/j.chemphys.2015.01.006
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자연과학대학 > 화학·나노과학전공 > Journal papers
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