Coulomb interactions via local dynamics: a molecular-dynamics algorithm

Pasichnyk, Igor; Dünweg, Burkhard

doi:10.1088/0953-8984/16/38/017

Cited by 45 publications

(42 citation statements)

References 20 publications

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“…At present, only the sketched MEMD electrostatics algorithm [20,21,44] is able to treat such systems.…”

Section: Resultsmentioning

confidence: 99%

“…The concept of diffusive field propagation was first presented by Maggs in 2002 [20,42] and adapted for molecular dynamics simulations simultaneously by Rottler and Maggs [43] and Dünweg and Pasichnyk [21]. The algorithm is not based on the static Poisson Equation (1), which is of a global nature.…”

Section: Smooth Variations: Local Methodsmentioning

confidence: 99%

“…In this article, we will also describe an extension of the Maxwell Equations Molecular Dynamics (MEMD) algorithm [20,21], which can also handle continuously varying dielectric constants. It solves a simplified version of the Maxwell electrodynamics equations on a discrete lattice.…”

Section: Introductionmentioning

confidence: 99%

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Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts

Arnold

Breitsprecher

Fahrenberger

et al. 2013

Entropy

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Coarse-grained models of soft matter are usually combined with implicit solvent models that take the electrostatic polarizability into account via a dielectric background. In biophysical or nanoscale simulations that include water, this constant can vary greatly within the system. Performing molecular dynamics or other simulations that need to compute exact electrostatic interactions between charges in those systems is computationally demanding. We review here several algorithms developed by us that perform exactly this task. For planar dielectric surfaces in partial periodic boundary conditions, the arising image charges can be either treated with the MMM2D algorithm in a very efficient and accurate way or with the electrostatic layer correction term, which enables the user to use his favorite 3D periodic Coulomb solver. Arbitrarily-shaped interfaces can be dealt with using induced surface charges with the induced charge calculation (ICC*) algorithm. Finally, the local electrostatics algorithm, MEMD (Maxwell Equations Molecular Dynamics), even allows one to employ a smoothly varying dielectric constant in the systems. We introduce the concepts of these three algorithms and an extension for the inclusion of boundaries that are to be held fixed at a constant potential (metal conditions). For each method, we present a showcase application to highlight the importance of dielectric interfaces.

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“…At present, only the sketched MEMD electrostatics algorithm [20,21,44] is able to treat such systems.…”

Section: Resultsmentioning

confidence: 99%

Section: Smooth Variations: Local Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts

Arnold

Breitsprecher

Fahrenberger

et al. 2013

Entropy

View full text Add to dashboard Cite

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“…Nothing prevents us from applying the same philosophy to the Coulomb interaction between charged particles, which we couple straightforwardly to a propagating Maxwell field. This idea has been put forward by A. Maggs, and also pursued by us [11] (see also references in there). Since the approach has been described in detail in Ref.…”

Section: Maxwell Equations Molecular Dynamics (Memd)mentioning

confidence: 93%

“…Since the approach has been described in detail in Ref. [11], we wish to be brief, and just outline the main features:…”

Section: Maxwell Equations Molecular Dynamics (Memd)mentioning

confidence: 99%

Computer simulations of the dynamics of polymer solutions

Dünweg

2007

J Computer-Aided Mater Des

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A method for simulating the dynamics of polymer-solvent systems is described. The fluid is simulated via lattice Boltzmann and the polymer chains via Molecular Dynamics. The two parts are coupled by a simple dissipative point-particle force, and the system is driven by Langevin stochastic forces added to both the fluid and the polymers. This method is applied to a semidilute system of chains of length N = 1000. We observe the crossover from Zimm dynamics at short length and time scales to Rouse dynamics at long length and time scales. Moreover, we find "incomplete screening", i. e. Zimm-like behavior at short times but large length scales. This behavior can be nicely described in terms of the de Gennes picture, which explains hydrodynamic screening as a result of entanglements. An analogous simulation approach has been developed for electrostatics, where the interaction is described by a dynamic Maxwell field coupled to the system of charges. This method is briefly outlined as well, with emphasis on the analogy between hydrodynamics and electrostatics.Keywords Polymer dynamics · Brownian motion · Hydrodynamic interactions · Longrange interactions · Mesoscopic simulations · Electro static interactions · Max well equations Hydrodynamic interactions: A computational challengeComplex fluids like colloidal dispersions or polymer solutions are characterized by a huge difference in length scales and, even more importantly, time scales. The solvent particles are much smaller, and they relax much more quickly, than the solute. Indeed, for a single flexible polymer chain in dilute solution, the macromolecule's relaxation time may be estimated by the scaling prediction of the Zimm model [1], τ

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