Using field theory to construct hybrid particle–continuum simulation schemes with adaptive resolution for soft matter systems

Qi, Shuanhu; Behrinǵer, Hans; Schmid, Friederike

doi:10.1088/1367-2630/15/12/125009

Cited by 18 publications

(27 citation statements)

References 49 publications

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“…However, in the interface region, a small dip appears. Such dips are often observed in the interfacial regions of mixed resolution models [16,58,59]. In our case, it can partly be related to a discretization effect, as it becomes weaker if the number of grid points is increased.…”

Section: A Chain Partitioning In a Polymer Solutionsupporting

confidence: 52%

“…The chain identity switches are driven by the tuning function, and to sample the spin variable, we adopt a Monte Carlo type scheme [56,57]. It is motivated by the following consideration: We require that a spin variable τ on a bead at position r assumes the value τ = 1 with a probability w 1 roughly given by [16,17]…”

Section: Chain Identity Switchesmentioning

confidence: 99%

“…Recently, we have developed a different HPF method which is specifically designed for large, complex molecules, i.e., polymers. It couples a particle region to a field region where the thermodynamics is described by polymer density functional theory [16,17]. The simulation algorithm uses a combination of Monte Carlo (MC) moves and field relaxation steps.…”

Section: Introductionmentioning

confidence: 99%

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Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory

Schmid

2017

Soft Matter

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We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense such that particles can switch their level of resolution on the fly. The switching of resolution is controlled by a tuning function which can be chosen at will according to the geometry of the system. As an application, the hybrid scheme is used to study the kinetics of interfacial broadening of a polymer blend, and is validated by comparing the results to the predictions from pure Brownian dynamics and pure local dynamics calculations.

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Section: A Chain Partitioning In a Polymer Solutionsupporting

confidence: 52%

Section: Chain Identity Switchesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory

Schmid

2017

Soft Matter

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“…The nonbonded interaction is formulated in terms of the local monomer density, implying that we have soft interactions. The Hamiltonian thus has the Edwards type [27][28][29][30][31] and can be written as…”

Section: Model and Monte Carlo Schemementioning

confidence: 99%

Polydisperse Polymer Brushes: Internal Structure, Critical Behavior, and Interaction with Flow

Klushin

Skvortsov

et al. 2016

Macromolecules

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ABSTRACT:We study the effect of polydispersity on the structure of polymer brushes by analytical theory, a numerical self-consistent field approach, and Monte Carlo simulations. The polydispersity is represented by the Schulz-Zimm chain-length distribution. We specifically focus on three different polydispersities representing sharp, moderate and extremely wide chain length distributions and derive explicit analytical expressions for the chain end distributions in these brushes. The results are in very good agreement with numerical data obtained with self-consistent field calculations and Monte Carlo simulations. With increasing polydispersity, the brush density profile changes from convex to concave, and for given average chain length Nn and grafting density σ, the brush height H is found to scale as (H/Hmono − 1) ∝ (Nw/Nn − 1)1/2 over a wide range of polydispersity indices Nw/Nn (here Hmono is the height of the corresponding monodisperse brush. Chain end fluctuations are found to be strongly suppressed already at very small polydispersity. Based on this observation, we introduce the concept of the brush as a near-critical system with two parameters (scaling variables), (Nnσ 2/3 ) −1 and (Nw/Nn − 1) 1/2 , controlling the distance from the critical point. This approach provides a good description of the simulation data. Finally we study the hydrodynamic penetration length lp for brush-coated surfaces in flow. We find that it generally increases with polydispersity. The scaling behavior crosses over from lp ∼ N

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“…Higher order schemes are conceivable, but computationally more expensive. After the density operators are smoothed over the cell volume, the Hamiltonian acquires the familiar form used in the SCF theory [39], hence SCF calculations and MC simulations can be compared directly.…”

Section: MC Simulation Modelmentioning

confidence: 99%

Stimuli-Responsive Brushes with Active Minority Components: Monte Carlo Study and Analytical Theory

Klushin

Skvortsov

et al. 2015

Macromolecules

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Using a combination of analytical theory, Monte Carlo simulations, and three dimensional selfconsistent field calculations, we study the equilibrium properties and the switching behavior of adsorption-active polymer chains included in a homopolymer brush. The switching transition is driven by a conformational change of a small fraction of minority chains, which are attracted by the substrate. Depending on the strength of the attractive interaction, the minority chains assume one of two states: An exposed state characterized by a stem-crown-like conformation, and an adsorbed state characterized by a flat two-dimensional structure. Comparing the Monte Carlo simulations, which use an Edwards-type Hamiltonian with density dependent interactions, with the predictions from self-consistent-field theory based on the same Hamiltonian, we find that thermal density fluctuations affect the system in two different ways. First, they renormalize the excluded volume interaction parameter v bare inside the brush. The properties of the brushes can be reproduced by self-consistent field theory if one replaces v bare by an effective parameter veff, where the ratio of second virial coefficients Beff/B bare depends on the range of monomer interactions, but not on the grafting density, the chain length, and v bare . Second, density fluctuations affect the conformations of chains at the brush surface and have a favorable effect on the characteristics of the switching transition: In the interesting regime where the transition is sharp, they reduce the free energy barrier between the two states significantly. The scaling behavior of various quantities is also analyzed and compared with analytical predictions.

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Using field theory to construct hybrid particle–continuum simulation schemes with adaptive resolution for soft matter systems

Cited by 18 publications

References 49 publications

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory

Polydisperse Polymer Brushes: Internal Structure, Critical Behavior, and Interaction with Flow

Stimuli-Responsive Brushes with Active Minority Components: Monte Carlo Study and Analytical Theory

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