Wednesday, June 5, 2013

1306.0788 (Marcello Sega et al.)

Mesoscale Structures at Complex Fluid-Fluid Interfaces: a Novel Lattice
Boltzmann / Molecular Dynamics Coupling

Marcello Sega, Mauro Sbragaglia, Sofia Sergeevna Kantorovich, Alexey Olegovich Ivanov
Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the different scales characterizing these systems are a fundamental requirement for efficient theoretical investigations. In this paper we present a novel simulation method, based on the approach of Ahlrichs and D\"unweg [Ahlrichs and D\"unweg, Int. J. Mod. Phys. C, 1998, 9, 1429], that couples the "Shan-Chen" multicomponent Lattice Boltzmann technique to off-lattice molecular dynamics. We demonstrate how this approach can be used to solve a wide class of challenging problems. Several examples are given, with an accent on bicontinuous phases formation in polyelectrolyte solutions and ferrofluid emulsions. We show also that the introduction of solvation free energies in the particle-fluid interaction unveils the hidden, multiscale nature of the particle-fluid coupling, allowing to treat symmetrically (and interchangeably) the on-lattice and off-lattice components of the system.
View original:

No comments:

Post a Comment