Simulation of Self-Reproducing Micelles Using a Lattice-Gas Automaton

Coveney, Peter V.; Emerton, and Andrew N.; Boghosian, Bruce M.

doi:10.1021/ja961236z

Cited by 22 publications

(21 citation statements)

References 24 publications

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“…It requires a sufficiently high concentration of surfactant (greater than the critical micelle concentration) [18].…”

Section: Effect Of Surfactant On Imbibitionmentioning

confidence: 99%

Two-dimensional hydrodynamic lattice-gas simulations of binary immiscible and ternary amphiphilic fluid flow through porous media

Maillet¹,

Coveney²

2000

Phys. Rev. E

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The behaviour of two dimensional binary and ternary amphiphilic fluids under flow conditions is investigated using a hydrodynamic lattice gas model. After the validation of the model in simple cases (Poiseuille flow, Darcy's law for single component fluids), attention is focussed on the properties of binary immiscible fluids in porous media. An extension of Darcy's law which explicitly admits a viscous coupling between the fluids is verified, and evidence of capillary effects are described. The influence of a third component, namely surfactant, is studied in the same context. Invasion simulations have also been performed. The effect of the applied force on the invasion process is reported. As the forcing level increases, the invasion process becomes faster and the residual oil saturation decreases. The introduction of surfactant in the invading phase during imbibition produces new phenomena, including emulsification and micellisation. At very low fluid forcing levels, this leads to

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“…It requires a sufficiently high concentration of surfactant (greater than the critical micelle concentration) [18].…”

Section: Effect Of Surfactant On Imbibitionmentioning

confidence: 99%

Two-dimensional hydrodynamic lattice-gas simulations of binary immiscible and ternary amphiphilic fluid flow through porous media

Maillet¹,

Coveney²

2000

Phys. Rev. E

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“…Furthermore, promising results on modeling macroscopic effects in chemical and biological systems based on a fine grained system representation are based on lattice-type simulation methods. [9][10][11][12] We in particular mention Larson models of complex fluids 13 as well as lattice gas automata simulations performed by Boghosian et al 14 on phase separation and micelle self-replication.…”

Section: Introductionmentioning

confidence: 99%

Dynamics and Simulation of Micellar Self-Reproduction

Mayer

Rasmussen

2000

Int. J. Mod. Phys. C

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Molecular self-assembly plays a crucial role as a structural and an organizational principle in supramolecular architecture. The key feature of this process is the generation of higher order molecular structures, and is solely determined by the dynamics of the individual molecular objects, characterized by an overall minimum free energy situation. Equally important as the constructional aspect of the formation process, these macromolecular assemblies carry novel functionalities which can be solely observed at the level of the supramolecular aggregates and not at any of the organizational levels below. This paper discusses the formation and successive self-reproduction of membraneous compartments in a polar environment in 2D using a lattice gas based simulation technique, the Lattice Molecular Automaton. This method describes realistic physico-chemical interactions as well as chemical reactivity between molecular units via discrete force fields propagated on the lattice. We investigate the formation dynamics of micelles, i.e., organized amphiphilic polymers in polar environment, as well as the kinetics of a concomittant micelle self-reproduction based on the formation of catalytic interfaces closely following in vitro experimental results: Micelle self-reproduction is a complex phenomenon based on concerted dynamics of the individual polymers within the many particle aggregate. All observables, i.e., micelle formation and autocatalytic micelle self-reproduction, are solely based on the properties of the individual chemical objects (amphiphilic polymers in polar environment), and are therefore emergent phenomena generated by the implicitly defined system dynamics. We introduce the formal concept of the emergence of novel functions in dynamical hierarchies and finally discuss these issues within the context of self-reproducing dynamical hierarchies.

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“…The lattice gas automaton (LGA) model introduced by Boghosian, Coveney and Emerton [1] has been used to investigate a variety of amphiphilic phenomena including the growth kinetics of binary immiscible fluid and ternary microemulsion systems [2,3], the effect of shear on ternary systems [4] and self-reproducing micelles [5]. In this article we describe the developments that have been made to allow invasive flow within a porous medium to be studied using this model.…”

Section: Introductionmentioning

confidence: 99%

Lattice-Gas Simulations of Ternary Amphiphilic Fluid Flow in Porous Media

Coveney

Maillet

Wilson

et al. 1998

Int. J. Mod. Phys. C

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We develop our existing two-dimensional lattice gas model to simulate the flow of single phase, binary immiscible and ternary amphiphilic fluids. This involves the inclusion of fixed obstacles on the lattice, together with the inclusion of "no-slip" boundary conditions. Here we report on preliminary applications of this model to the flow of such fluids within model porous media. We also construct fluid invasion boundary conditions, and the effects of invading aqueous solutions of surfactant on oil-saturated rock during imbibition and drainage are described.

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Simulation of Self-Reproducing Micelles Using a Lattice-Gas Automaton

Cited by 22 publications

References 24 publications

Two-dimensional hydrodynamic lattice-gas simulations of binary immiscible and ternary amphiphilic fluid flow through porous media

Two-dimensional hydrodynamic lattice-gas simulations of binary immiscible and ternary amphiphilic fluid flow through porous media

Dynamics and Simulation of Micellar Self-Reproduction

Lattice-Gas Simulations of Ternary Amphiphilic Fluid Flow in Porous Media

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