Tracer diffusion in colloidal suspensions under dilute and crowded conditions with hydrodynamic interactions

Томилов, А. П.; Videcoq, Arnaud; Chartier, Thierry; Ala-Nissilä, Tapio; Vattulainen, Ilpo

doi:10.1063/1.4731661

Cited by 22 publications

(17 citation statements)

References 41 publications

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“…1 Among the different available numerical methods which model hydrodynamics, the stochastic rotation dynamics coupled with molecular dynamics (SRD-MD) has been proven to be a fast and reliable method for colloidal suspensions. [2][3][4] SRD-MD is a particle based method introduced by Malevanets and Kapral in 1999 5 where the fluid is represented by point particles. The dynamics of the fluid is described by the SRD part and the dynamics of the colloids by the MD part which are coupled.…”

Section: Introductionmentioning

confidence: 99%

Shear viscosity in hard-sphere and adhesive colloidal suspensions with reverse non-equilibrium molecular dynamics

et al. 2017

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We employ the reverse non-equilibrium molecular dynamics method (RNEMD) of Müller-Plathe [Phys. Rev. E, 1999, 59, 4894] to calculate the shear viscosity of colloidal suspensions within the stochastic rotation dynamics-molecular dynamics (SRD-MD) simulation method. We examine the influence of different coupling schemes in SRD-MD on the colloidal volume fraction ϕ dependent viscosity from the dilute limit up to ϕ = 0.3. Our results demonstrate that the RNEMD method is a robust and reliable method for calculating rheological properties of colloidal suspensions. To obtain quantitatively accurate results beyond the dilute regime, the hydrodynamic interactions between the effective fluid particles in the SRD and the MD colloidal particles must be carefully considered in the coupling scheme. We benchmark the method by comparing with the hard sphere suspension case, and then calculate relative viscosities for colloids with mutually attractive interactions. We show that the viscosity displays a sharp increase at the onset of aggregation of the colloidal particles with increasing volume fraction and attraction.

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Section: Introductionmentioning

confidence: 99%

Shear viscosity in hard-sphere and adhesive colloidal suspensions with reverse non-equilibrium molecular dynamics

et al. 2017

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“…The SRD parameters and particle interactions implemented in this work are the same as in Ref. 29. The colloids are described by an inverse-power potential that is commonly used for hardsphere colloids, 28,37 …”

Section: A the Hybrid Srd-md Modelmentioning

confidence: 99%

“…A detailed derivation can be found in Ref. 29. Equating the diffusion time in the simulation to the physical value of diffusion time, we get t 0 = 7.37 × 10 −4 s. Thus, the SRD time step is ∆t SRD = λt 0 = 7.37 × 10 −5 s. If instead the kinetic time scale is used, the resulting unit of time is t 0 = 1.12 × 10 −8 s. This option significantly reduces the computation time by up to 10 4 .…”

Section: A the Hybrid Srd-md Modelmentioning

confidence: 99%

“…26 Of equal importance is that SRD-MD is fast and computationally efficient even for cases that require dealing with external shear and high densities. 27 Recent studies have also shown that it can successfully predict transport coefficients of colloidal suspensions like diffusion coefficient [28][29][30] and conductivity 31 However, the significance of HIs on diffusion coefficient and conductivity is limited if compared with its relevance on viscosity.…”

Section: Introductionmentioning

confidence: 99%

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Computation of shear viscosity of colloidal suspensions by SRD-MD

Laganapan

Videcoq

Bienia

et al. 2015

The Journal of Chemical Physics

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The behaviour of sheared colloidal suspensions with full hydrodynamic interactions (HIs) is numerically studied. To this end, we use the hybrid stochastic rotation dynamics-molecular dynamics (SRD-MD) method. The shear viscosity of colloidal suspensions is computed for different volume fractions, both for dilute and concentrated cases. We verify that HIs help in the collisions and the streaming of colloidal particles, thereby increasing the overall shear viscosity of the suspension. Our results show a good agreement with known experimental, theoretical, and numerical studies. This work demonstrates the ability of SRD-MD to successfully simulate transport coefficients that require correct modelling of HIs.

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“…This flexibility, together with the possibility to choose the simulation parameters taylored to specific fluid properties and flow regimes thanks to analytical expressions for the transport coefficients [3][4][5][6][7], has fostered the development of this approach and its application to a variety of soft matter systems. From simple fluids, the interest rapidly shifted to colloidal suspensions [8][9][10], polymer or star-polymer solutions [11] micellar systems [12], vesicles [13] or viral capsid selfassembly [14]. For most applications involving soft matter, the ability to describe flow in confined geometries is essential.…”

Section: Introductionmentioning

confidence: 99%

Stochastic rotation dynamics simulation of electro-osmosis

et al. 2015

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Stochastic Rotation Dynamics (SRD) is a mesoscale simulation technique that captures hydrodynamic couplings in simple and complex fluids. It can be used in various hydrodynamic regimes and it is not restricted to specific geometries. We show here that SRD using the collisional coupling approach to capture momentum transfer between the semi-implicit solvent and the explicit counterions, is able to describe electro-kinetic effects, i.e. coupled electrostatic and hydrodynamic phenomena occurring at charged solid-liquid interfaces. The method is first validated for electro-osmosis in the simple case of a slit pore without added salt, for which an analytical solution of the Helmholtz-Smoluchowski theory is known, in a physical regime where this mean-field theory is valid. We then discuss the predictions of SRD for electro-osmosis beyond the range of validity of the Helmholtz-Smoluchowski (or Poisson-Nernst-Planck) theory, in particular due to ion-ion correlations at the surface, to charge localisation on discrete sites at the solid surface and to surface charge heterogeneity, that all contribute to a reduction of the electro-osmotic flow. In order to disentangle these last two aspects, we also investigate at the mean-field level a simple system with alternate charged and neutral stripes, using lattice-Boltzmann electro-kinetics simulations. Overall, this work opens new perspectives for the use of SRD as a generic mesoscopic simulation method for soft matter problems, in particular under confinement, since in practice many interfaces between fluids and solids are charged.

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Tracer diffusion in colloidal suspensions under dilute and crowded conditions with hydrodynamic interactions

Cited by 22 publications

References 41 publications

Shear viscosity in hard-sphere and adhesive colloidal suspensions with reverse non-equilibrium molecular dynamics

Shear viscosity in hard-sphere and adhesive colloidal suspensions with reverse non-equilibrium molecular dynamics

Computation of shear viscosity of colloidal suspensions by SRD-MD

Stochastic rotation dynamics simulation of electro-osmosis

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