Monte Carlo and Poisson-Boltzmann study of electrolyte exclusion from charged cylindrical micropores

Jamnik, B.; Vlachy, Vojko

doi:10.1021/ja00055a040

Cited by 48 publications

(63 citation statements)

References 1 publication

(5 reference statements)

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“…Here the bulk concentration is q 0 i ¼ 1:0 M. We can see that, as was the case for symmetric ions, there is a continuous transition from twohump shape curve to one-hump curve with the increase of the pore Ref. [21]. The diameter of the ions is d ¼ 042 nm, the radius of the channel is a ¼ 2 nm, and the surface charge density is Q ¼ 0:0712 C/m 2 [21] The circles and curves give the MC results and the results of our DFT calculation, respectively.…”

Section: Resultsmentioning

confidence: 53%

“…Our DFT for cylindrical geometry was first tested by comparison with the MC results of Jamnik and Vlachy [21] for an aqueous electrolyte in a cylindrical pore (Fig. 2).…”

Section: Resultsmentioning

confidence: 99%

“…[21]. The diameter of the ions is d ¼ 042 nm, the radius of the channel is a ¼ 2 nm, and the surface charge density is Q ¼ 0:0712 C/m 2 [21] The circles and curves give the MC results and the results of our DFT calculation, respectively.…”

Section: Resultsmentioning

confidence: 99%

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Density functional theory study of the capacitance of single file ions in a narrow cylinder

Kong

Henderson

2015

Journal of Colloid and Interface Science

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The differential capacitance of a model organic electrolyte in a cylindrical pore that is so narrow that the ions can form only a single file is studied by means of density functional theory (DFT). Kornyshev (2013), has studied this system and found the differential capacitance to have only a double hump shape (the so-called camel shape) whereas other geometries show this behavior only at low ionic concentrations that are typical for aqueous electrolytes. However, his calculation is rather approximate. In this DFT study we find that the double hump shape occurs only at low ionic concentrations. At high concentrations, the capacitance has only a single hump. Kornyshev considers a metallic cylinder and approximately includes the contributions of electrostatic images. Electrostatic images are not easily incorporated into DFT. As a result, images are not considered in this study and the question of whether Kornyshev's result is due to his approximations or images cannot be answered. Simulations to answer this question are planned.

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Section: Resultsmentioning

confidence: 53%

“…Our DFT for cylindrical geometry was first tested by comparison with the MC results of Jamnik and Vlachy [21] for an aqueous electrolyte in a cylindrical pore (Fig. 2).…”

Section: Resultsmentioning

confidence: 99%

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Density functional theory study of the capacitance of single file ions in a narrow cylinder

Kong

Henderson

2015

Journal of Colloid and Interface Science

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“…Monte Carlo ͑MC͒ method as a statistical approach has also been successfully used to simulate EDL near a charged wall with considerations of exclusion volume, the image effect, 18 and ion-ion collisions. 19,20 Based on the statistical thermodynamics of liquid, several integral theories, including the hypernetted chain ͑HNC͒, 20 the mean spherical approximation ͑MSA͒, 21,22 and the modified Poisson-Boltzmann ͑MPB͒, [23][24][25] were created to in order to improve upon the mean-field theory by incora͒ Author to whom correspondence should be addressed. Electronic mail: jyang@eng.uwo.ca.…”

Section: Introductionmentioning

confidence: 99%

Where there is a valley, there is a peak: Study of ion size and image effects on nanoelectroosmotic pumping

Liu¹,

Yang²

2008

The Journal of Chemical Physics

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With the advent of nanotechnology, nano-electro-osmosis flow (nano-EOF) has shown great promise in the next generation of lab-on-a-chip systems such as attoliter or picoliter syringes or pipettors. In order to optimize the design of such systems and to precisely control analysis processes, it is important to obtain better fundamental understanding of EOF at nanoscales. Therefore, a more comprehensive electric double layer (EDL) theory is in need to improve upon the conventional EDL theory based on the Poisson-Boltzmann (PB) equation. In this paper, the modified PB theory is utilized to investigate the flow behavior of EOF at micro- and nanoscales. The effect of ion size and the image effect are particularly emphasized. Both effects remarkably influence nano-EOF. More importantly, this study predicts a new phenomenon: two "peaks" may appear in the velocity profile of nano-EOF for some specific solid-electrolyte systems.

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“…15 Computer simulation of electrical double layer inside charged cylinders have been made by Jannik and Vlachy for symmetrical and unsymmetrical salts. 16 This simulation which has been made using Monte Carlo ͑MC͒ method in a grand canonical ensemble, has been used as a substitution for the experimental measurements.…”

mentioning

confidence: 99%

The concentrations of electrolytes in charged cylindrical pores: The hydrostatic hypernetted chain/mean spherical approximation

Zaini

Modarress

Mansoori

1996

The Journal of Chemical Physics

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A model for association in electrolytes. Analytic solution of the hypernettedchain/mean spherical approximationThe zeroth order ͑hydrostatic͒ approximation for inhomogeneous system is applied in the hypernetted chain/mean spherical ͑HNC/MSA͒ equations for charged cylindrical pores. The derived equations are introduced as hydrostatic hypernetted chain/mean spherical approximation ͑HHNC/ MSA͒. These equations are solved using the collocation version of the finite element method. Equilibrium density profiles and mean electrostatic potential profiles are presented and compared with the results of HNC/MSA equations. Density profiles and Exclusion coefficient profiles for 1:1 and 1:2 electrolytes are also compared with the grand canonical Monte Carlo ͑GCMC͒ data. Good agreement between the present calculations and GCMC data are observed. Quantitative differences between the present calculations and HNC/MSA are found which are especially significant for large pore diameters and high electrolyte concentrations.

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Monte Carlo and Poisson-Boltzmann study of electrolyte exclusion from charged cylindrical micropores

Cited by 48 publications

References 1 publication

Density functional theory study of the capacitance of single file ions in a narrow cylinder

Density functional theory study of the capacitance of single file ions in a narrow cylinder

Where there is a valley, there is a peak: Study of ion size and image effects on nanoelectroosmotic pumping

The concentrations of electrolytes in charged cylindrical pores: The hydrostatic hypernetted chain/mean spherical approximation

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