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Title: Atomistic simulations of liquid-liquid coexistence in confinement: comparison of thermodynamics and kinetics with bulk
Authors: Das, Subir K.
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
Monte Carlo
kinetics of phase separation
Young's equation
line tension
molecular dynamics
interfacial tension
contact angle
finite-size scaling
surface-directed spinodal decomposition
Directed Spinodal Decomposition
Lennard-Jones System
Fluid Mixtures
Issue Date: 2015
Publisher: Taylor & Francis Ltd
Citation: Molecular Simulation
Das, S. K., Atomistic simulations of liquid-liquid coexistence in confinement: comparison of thermodynamics and kinetics with bulk. Molecular Simulation 2015, 41 (5-6), 382-401.
Abstract: We review a few simulation methods and results related to the structure and non-equilibrium dynamics in the coexistence region of immiscible symmetric binary fluids, in bulk as well as under confinement, with special emphasis on the latter. Monte Carlo methods to estimate interfacial tensions for flat and curved interfaces have been discussed. The latter, combined with a thermodynamic integration technique, provides contact angles for coexisting fluids attached to the wall. For such three-phase coexistence, results for the line tension are also presented. For the kinetics of phase separation, various mechanisms and corresponding theoretical expectations have been discussed. A comparative picture between the domain growth in bulk and confinement (including thin-film and semi-infinite geometry) has been presented from molecular dynamics simulations. Applications of finite-size scaling technique have been discussed in both equilibrium and non-equilibrium contexts.
Description: Restricted access
ISSN: 0892-7022
Appears in Collections:Research Articles (Subir Kumar Das)

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