Correction to the Clausius–Mosotti equation: The dielectric constant of nonpolar fluids from Monte Carlo simulations

Valiskó, Mónika; Boda, Dezső

doi:10.1063/1.3253684

Cited by 11 publications

(4 citation statements)

References 42 publications

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“…We have investigated the correction to the CM equation in the case of nonpolar fluids (e.g., carbon dioxide) by Monte Carlo simulations. 33 In the low-field-strength limit, the original CM equation is recovered (the correction factor is zero), because formally an ensemble of ER particles corresponds to an ensemble of non-polar, but polarizable molecules. The CM equation is based on the Lorentz formula 34 for the internal field and ignores the fact that a particle is also polarized by other particles not only by the external field.…”

Section: Resultsmentioning

confidence: 99%

The induced permittivity increment of electrorheological fluids in an applied electric field in association with chain formation: A Brownian Dynamics simulation study

Fertig,

Boda,

Szalai

2021

Preprint

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We report Brownian Dynamics simulation results for the relative permittivity of electrorheological (ER) fluids in an applied electric field. The relative permittivity of an ER fluid can be calculated from the Clausius-Mosotti (CM) equation in the small applied field limit. When a strong field is applied, however, the ER spheres are organized into chains and assemblies of chains in which case the ER spheres are polarized not only by the external field but by each other. This manifests itself in an enhanced dielectric response, e.g., in an increase in the relative permittivity. The correction to the relative permittivity and the time dependence of this correction is simulated on the basis of a model in which the ER particles are represented as polarizable spheres. In this model, the spheres are also polarized by each other in addition to the applied field. Our results are qualitatively similar to those obtained by Horváth and Szalai experimentally (Phys. Rev. E, 86, 061403, 2012). We report characteristic time constants obtained from bi-exponential fits that can be associated with formation of pairs and short chains as well as with aggregation of chains. The electric field dependence of the induced dielectric increment reveals the same qualitative behavior that experiments did: three regions with different slopes corresponding to different aggregation processes are identified.

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Section: Resultsmentioning

confidence: 99%

The induced permittivity increment of electrorheological fluids in an applied electric field in association with chain formation: A Brownian Dynamics simulation study

Fertig,

Boda,

Szalai

2021

Preprint

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“…where the correction factor, S= µ part /µ appl , charac- terizes the deviation from the Clausius-Mosotti equation. [39] The dielectric constant is a well-measurable quantity, [27,28] and, therefore, is of crucial importance. We will devote a separate paper to its investigation.…”

Section: The Importance Of Particle-particle Polarizationmentioning

confidence: 99%

Brownian dynamics simulation of chain formation in electrorheological fluids

Fertig¹,

Boda²,

Szalai³

2020

Hung. J. Ind. Chem.

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Brownian dynamics (BD) simulations based on a novel Langevin integrator algorithm are used to simulate the dynamics of chain formation in electrorheological (ER) fluids that are non-conducting solid particles suspended in a liquid that has a dielectric constant different from that of the ER particles. An external electric field induces polarization charge distributions on the spheres' surfaces that can be modeled as point dipoles in the centers of the spheres. The interaction of these aligned dipoles leads to formation of chains and other aggregates in the ER fluid. In this work, we introduce our methodology and report results for various quantities characterizing the structure of the ER system as obtained with BD simulations. These quantities include the potential energy, diffusion constant, average chain length, chain length distributions, and pair correlation functions. Their behavior as a function of time is presented as the electric field is switched on. The properties of the ER fluid change considerably making this system a potential basic material of many applications.

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“…Gillespie has extended Rosenfeld's DFT to deal with ions 354,356 and checked his approach carefully against Monte Carlo simulations of the primitive model. 353,354,356,880 We 353 and then he 348,349,351,352,357 took the excess free energy computed by DFT and added it into the ideal free energy of classical PNP (also see 142 that grew from the previous work of Eisenberg 284,286 and Chen 145 ). Gillespie then developed a DFT+PNP theory that has proven remarkably successful in dealing with nonequilibrium data from the ryanodine receptor, as we shall see.…”

Section: B K T Ementioning

confidence: 99%

Crowded Charges in Ion Channels

Eisenberg

2011

Advances in Chemical Physics

129

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Physical Chemistry and Life. Ions in water are the liquid of life. Life occurs almost entirely in 'salt water'. Life began in salty oceans. Animals kept that salt water within them when they moved out of the ocean to drier surroundings. The plasma and blood that surrounds all cells are electrolytes more or less resembling sea water. The plasma inside cells is an electrolyte solution that more or less resembles the sea water in which life began. Water itself (without ions) is lethal to animal cells and damaging for most proteins. Water must contain the right ions in the right amounts if it is to sustain life.Physical chemistry is the language of electrolyte solutions and so physical chemistry, and biology, particularly physiology, have been intertwined since physical chemistry was developed some one hundred fifty years ago. Physiology, of course, was studied by the Greeks some millennia earlier, but the biological role of electrolyte solutions could not be understood until ions were discovered by chemists some 2,000 years later.Physical chemists and biologists come from different traditions that separated for several decades as biologists identified and described the molecules of life. Communication is not easy between a fundamentally descriptive tradition and a fundamentally analytical one. Biologists have now learned to study their well defined systems with physical techniques, of considerable interest to physical chemists. Physical chemists are increasingly interested in spatially inhomogeneous systems with structures on the atomic scale so common in biology. Physical chemists will find it productive to work on well defined systems built by evolution to be reasonably robust, with input output relations insensitive to environmental insults. The overlap in science is clear. The human overlap is harder because the fields have grown independently for some time, and the knowledge base, assumptions, and jargon of the fields do not coincide. Indeed, they sometimes seem disjoint, without overlap.This article deals with properties of ion channels that in my view can be dealt with by 'physics as usual', with much the same tools that physical chemists apply to other systems. Indeed, I introduce and use a tool of physicists-a field theory (and boundary conditions) based on an energy variational approach developed by Chun Liu 141,575,766,806,944 -not too widely used among physical chemists. My goal is to provide the knowledge base, and identify the assumptions, that biologists use in studying ion channels, avoiding jargon. Although we do not know enough to write atomic, detailed physical models of the process by which ions move through channels, rather simple models of selectivity and permeation work quite well in important cases. Those physical models and cases are the main focus of this review because they demonstrate the strong essential link between the traditional treatments of ions in chemical physics, and the biological function of ion channels.At first, ion channels may seem to be an extreme system. They are as smal...

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Correction to the Clausius–Mosotti equation: The dielectric constant of nonpolar fluids from Monte Carlo simulations

Cited by 11 publications

References 42 publications

The induced permittivity increment of electrorheological fluids in an applied electric field in association with chain formation: A Brownian Dynamics simulation study

The induced permittivity increment of electrorheological fluids in an applied electric field in association with chain formation: A Brownian Dynamics simulation study

Brownian dynamics simulation of chain formation in electrorheological fluids

Crowded Charges in Ion Channels

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