Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102499
Title: Mesoscale structures at complex fluid-fluid interfaces: A novel lattice Boltzmann/molecular dynamics coupling
Authors: Sega, M.
Sbragaglia, M.
Kantorovich, S. S.
Ivanov, A. O.
Issue Date: 2013
Citation: Mesoscale structures at complex fluid-fluid interfaces: A novel lattice Boltzmann/molecular dynamics coupling / M. Sega, M. Sbragaglia, S. S. Kantorovich, et al. — DOI 10.1039/c3sm51556g // Soft Matter. — 2013. — Vol. 9. — Iss. 42. — P. 10092-10107.
Abstract: 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 fundamental requirements for efficient theoretical investigations. In this paper we present a novel simulation method, based on the approach of Ahlrichs and Dünweg [Ahlrichs and Dünweg, Int. J. Mod. Phys. C, 1998, 9, 1429], that couples the "Shan-Chen" multicomponent lattice Boltzmann technique with off-lattice molecular dynamics to simulate efficiently complex fluid-fluid interfaces. We demonstrate how this approach can be used to study a wide class of challenging problems. Several examples are given, with an accent on bicontinuous phase formation in polyelectrolyte solutions and ferrofluid emulsions. We also show that the introduction of solvation free energies in the particle-fluid interaction unveils the hidden, multiscale nature of the particle-fluid coupling, allowing us to treat symmetrically (and interchangeably) the on-lattice and off-lattice components of the system. © 2013 The Royal Society of Chemistry.
Keywords: FLUID FLUID INTERFACES
LATTICE BOLTZMANN TECHNIQUE
MESOSCALE STRUCTURE
PARTICLE-FLUID COUPLINGS
PARTICLE-FLUID INTERACTION
POLYELECTROLYTE SOLUTIONS
SOLVATION FREE ENERGIES
THEORETICAL INVESTIGATIONS
FLUIDITY
LIQUIDS
MOLECULAR DYNAMICS
INTERFACES (MATERIALS)
URI: http://hdl.handle.net/10995/102499
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84885573874
PURE ID: 844344
c3c2a95f-6e08-43e5-b1ba-ae260b2d7f7a
ISSN: 1744683X
DOI: 10.1039/c3sm51556g
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

Files in This Item:
File Description SizeFormat 
2-s2.0-84885573874.pdf1,84 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.