Mesoscale structures at complex fluid-fluid interfaces: a novel lattice Boltzmann/molecular dynamics coupling / Sega Marcello,Sbragaglia Mauro,Kantorovich Sofia S.,Ivanov Alexey O. // SOFT MATTER. - 2013. - V. 9, l. 42. - P. 10092-10107.

ISSN/EISSN:

1744-683X / 1744-6848

Type:

Article

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 Dunweg {[}Ahlrichs and Dunweg, 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.

Author keywords:

DISSIPATIVE PARTICLE DYNAMICS; DISCRETIZED BOLTZMANN-EQUATION; MOLECULAR-DYNAMICS; PARTICULATE SUSPENSIONS; ELECTROSTATIC INTERACTIONS; NUMERICAL SIMULATIONS; FERROFLUID EMULSIONS; PICKERING EMULSIONS; COLLISION DYNAMICS; BROWNIAN DYNAMICS

DOI:

10.1039/c3sm51556g

Web of Science ID:

ISI:000325726100016

Соавторы в МНС:

Другие поля

Поле	Значение
Publisher	ROYAL SOC CHEMISTRY
Address	THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Language	English
EISSN	1744-6848
Keywords-Plus	DISSIPATIVE PARTICLE DYNAMICS; DISCRETIZED BOLTZMANN-EQUATION; MOLECULAR-DYNAMICS; PARTICULATE SUSPENSIONS; ELECTROSTATIC INTERACTIONS; NUMERICAL SIMULATIONS; FERROFLUID EMULSIONS; PICKERING EMULSIONS; COLLISION DYNAMICS; BROWNIAN DYNAMICS
Research-Areas	Chemistry; Materials Science; Physics; Polymer Science
Web-of-Science-Categories	Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science
Author-Email	marcello.sega@univie.ac.at
ResearcherID-Numbers	Ivanov, Alexey/E-4442-2011 Sega, Marcello/C-8863-2009 Kantorovich, Sofia/H-4586-2011
ORCID-Numbers	Ivanov, Alexey/0000-0001-8239-4039 Sega, Marcello/0000-0002-0031-905X Kantorovich, Sofia/0000-0001-5700-7009 Sbragaglia, Mauro/0000-0001-6072-1158
Funding-Acknowledgement	European Research Council under the Europeans Community's Seventh Framework Programme (FP7)/ERC Grant {[}279004]; FP7 IEF {[}p.n. 331932]; RFBR {[}mol-a 1202-31-374, mol-a-ved 12-02-33106, 13-01-96032\_Ural]; Ministry of Science and Education of RF {[}2.609.2011]; Austrian Science Fund (FWF): START-Projekt {[}Y 627- N27]
Funding-Text	M. Sega and M. Sbragaglia kindly acknowledge funding from the European Research Council under the Europeans Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement no. {[}279004]. M. Sega acknowledges support from FP7 IEF p.n. 331932 SIDIS. S.S.K. is grateful to RFBR grants mol-a 1202-31-374 and mol-a-ved 12-02-33106, has been supported by the Ministry of Science and Education of RF 2.609.2011 and by Austrian Science Fund (FWF): START-Projekt Y 627- N27. A.O.I. acknowledges RFBR grant 13-01-96032\_Ural.
Number-of-Cited-References	131
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	45
Journal-ISO	Soft Matter
Doc-Delivery-Number	235NM