Mesoscale simulations of polymer dynamics in microchannel flows

Cannavacciuolo, Luigi; Winkler, Roland G.; Gompper, Gerhard

doi:10.1209/0295-5075/83/34007

Cited by 59 publications

(86 citation statements)

References 36 publications

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“…Similar nonequilibrium properties have been studied for colloids [7,[20][21][22][23][24][25][26], polymers [19,[27][28][29][30][31][32][33][34], vesicles [35], and cells [36,37] in flow fields, colloids in viscoelastic fluids [38], as well as for self-propelled spheres [39][40][41], rods [3,42], and other swimming objects [43][44][45]. Moreover, extensions have been proposed for fluids with nonideal equations of state [46] and mixtures [47].…”

Section: Introductionmentioning

confidence: 78%

Hydrodynamic correlations in multiparticle collision dynamics fluids

2012

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The emergent fluctuating hydrodynamics of the multiparticle collision dynamics (MPC) approach, a particlebased mesoscale simulation technique for fluid dynamics, is analyzed theoretically and numerically. We focus on the stochastic rotation dynamics implementation of the MPC method. The fluid is characterized by its longitudinal and transverse velocity correlation functions in Fourier space and velocity autocorrelation functions in real space. Particular attention is paid to the role of sound, which leads to piecewise negative correlation functions. Moreover, finite system-size effects are addressed with an emphasis on the role of sound. Analytical expressions are provided for the transverse and longitudinal velocity correlations, which are derived from the linearized Landau-Lifshitz Navier-Stokes equation adopted for an isothermal MPC fluid. The comparison of the analytical results with simulations shows excellent agreement above a minimal length scale. The simulations indicate a breakdown in hydrodynamics on length scales smaller than this minimal length. This demonstrates that we have an excellent analytical description and understanding of the MPC method and its limitations in terms of time and length scales.

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Section: Introductionmentioning

confidence: 78%

Hydrodynamic correlations in multiparticle collision dynamics fluids

2012

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“…Here, we apply a hybrid simulation approach, combining molecular dynamics simulations (MD) for the polymers with the multiparticle collision dynamics (MPC) method describing the solvent [23,24,27,[45][46][47][48][49][50]. As has been shown, the MPC method is very well suited to study the non-equilibrium properties of polymers [12,41,51,52], colloids [13,53,54], and other soft-matter object such as vesicles [55] and cells [56,57] in flow fields.…”

Section: Introductionmentioning

confidence: 99%

Semidilute Polymer Solutions at Equilibrium and under Shear Flow

et al. 2010

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The properties of semidilute polymer solutions are investigated at equilibrium and under shear flow by mesoscale simulations, which combine molecular dynamics simulations and the multiparticle collision dynamics approach. In semidilute solution, intermolecular hydrodynamic and excluded volume interactions become increasingly important due to the presence of polymer overlap. At equilibrium, the dependence of the radius of gyration, the structure factor, and the zero-shear viscosity on the polymer concentration is determined and found to be in good agreement with scaling predictions. In shear flow, the polymer alignment and deformation are calculated as a function of concentration. Shear thinning, which is related to flow alignment and finite polymer extensibility, is characterized by the shear viscosity and the normal stress coefficients

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“…[128,132] by hybrid MPC-molecular dynamics simulations. These simulations confirm the cross streamline migration of the molecules as previously observed in Refs.…”

Section: Polymers In Flow Fieldsmentioning

confidence: 99%

Multi-Particle Collision Dynamics: A Particle-Based Mesoscale Simulation Approach to the Hydrodynamics of Complex Fluids

Gompper

Ihle

Kroll

et al.

Advanced Computer Simulation Approaches for Soft Matter Sciences III

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In this review, we describe and analyze a mesoscale simulation method for fluid flow, which was introduced by Malevanets and Kapral in 1999, and is now called multi-particle collision dynamics (MPC) or stochastic rotation dynamics (SRD). The method consists of alternating streaming and collision steps in an ensemble of point particles. The multi-particle collisions are performed by grouping particles in collision cells, and mass, momentum, and energy are locally conserved. This simulation technique captures both full hydrodynamic interactions and thermal fluctuations. The first part of the review begins with a description of several widely used MPC algorithms and then discusses important features of the original SRD algorithm and frequently used variations. Two complementary approaches for deriving the hydrodynamic equations and evaluating the transport coefficients are reviewed. It is then shown how MPC algorithms can be generalized to model non-ideal fluids, and binary mixtures with a consolute point. The importance of angular-momentum conservation for systems like phase-separated liquids with different viscosities is discussed. The second part of the review describes a number of recent applications of MPC algorithms to study colloid and polymer dynamics, the behavior of vesicles and cells in hydrodynamic flows, and the dynamics of viscoelastic fluids.

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Mesoscale simulations of polymer dynamics in microchannel flows

Cited by 59 publications

References 36 publications

Hydrodynamic correlations in multiparticle collision dynamics fluids

Hydrodynamic correlations in multiparticle collision dynamics fluids

Semidilute Polymer Solutions at Equilibrium and under Shear Flow

Multi-Particle Collision Dynamics: A Particle-Based Mesoscale Simulation Approach to the Hydrodynamics of Complex Fluids

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