Multiscale modeling of lamellar mesophases

Kumaran, V and Babu, YKVVN Krishna and Sivaramakrishna, J (2009) Multiscale modeling of lamellar mesophases. In: Journal of Chemical Physics, 130 (11).

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Abstract

The mesoscale simulation of a lamellar mesophase based on a free energy functional is examined with the objective of determining the relationship between the parameters in the model and molecular parameters. Attention is restricted to a symmetric lamellar phase with equal volumes of hydrophilic and hydrophobic components. Apart from the lamellar spacing, there are two parameters in the free energy functional. One of the parameters, r, determines the sharpness of the interface, and it is shown how this parameter can be obtained from the interface profile in a molecular simulation. The other parameter, A, provides an energy scale. Analytical expressions are derived to relate these parameters to r and A to the bending and compression moduli and the permeation constant in the macroscopic equation to the Onsager coefficient in the concentration diffusion equation. The linear hydrodynamic response predicted by the theory is verified by carrying out a mesoscale simulation using the lattice-Boltzmann technique and verifying that the analytical predictions are in agreement with simulation results. A macroscale model based on the layer thickness field and the layer normal field is proposed, and the relationship between the parameters in the macroscale model from the parameters in the mesoscale free energy functional is obtained.

Item Type:	Journal Article
Publication:	Journal of Chemical Physics
Publisher:	American Institute of Physics
Additional Information:	Copyright for this article belongs to American Institute of Physics.
Keywords:	aggregation;disperse systems;lattice Boltzmann methods; multiphase flow;rheology;thermochemistry
Department/Centre:	Division of Mechanical Sciences > Chemical Engineering
Date Deposited:	14 Dec 2009 12:05
Last Modified:	19 Sep 2010 05:30
URI:	http://eprints.iisc.ac.in/id/eprint/19801

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