Monte Carlo simulation of the electrical properties of electrolytes adsorbed in charged slit-systems

Kovacs, Richard J.; Valiskó, Mónika; Boda, Dezső

doi:10.5488/cmp.15.23803

Cited by 7 publications

(15 citation statements)

References 58 publications

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“…Since −E * (x) is the integral of the charge profile, it means that there is more cationic charge in the outer DLs and less in the outer slits compared to the σ M = −0.1 C m −2 case, namely, we "overcharge" the DLs. This case results in a potential profile also observed in our previous work [2]; the potential drop is smaller (in absolute value) in the outer DLs than in the central membranes. If we denote the potential drop in the DL by Φ DL and the potential drop in the central membranes by Φ M [called membrane potential, see figure 2…”

Section: -4supporting

confidence: 80%

“…This way, we assure that the simulation cell is charge neutral in every instant of the simulation. The acceptance probability of these steps is found in our previous paper [2]. The chemical potentials needed for the GCMC simulations' input were determined by the Adaptive-GCMC method of Malasics et al [73,74].…”

Section: -2mentioning

confidence: 99%

“…The slits between the membranes then adsorbed cations in order to balance the membrane charges. Our main interest in that study [2] was the electrical conditions present inside and outside the slit system, namely, the profiles for the charge density, the electric field, and the mean electrical potential. The electrical potential difference between the inner slits and the bath had two main components.…”

Section: Introductionmentioning

confidence: 99%

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Selective adsorption of ions in charged slit-systems

Valiskó

Henderson

Boda³

2013

Condens. Matter Phys.

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We study the selective adsorption of various cations into a layered slit system using grand canonical Monte Carlo simulations. The slit system is formed by a series of negatively charged membranes. The electrolyte contains two kinds of cations with different sizes and valences modelled by charged hard spheres immersed in a continuum dielectric solvent. We present the results for various cases depending on the combinations of the properties of the competing cations. We concentrate on the case when the divalent cations are larger than the monovalent cations. In this case, size and charge have counterbalancing effects, which results in interesting selectivity phenomena.

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Section: -4supporting

confidence: 80%

Section: -2mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Selective adsorption of ions in charged slit-systems

Valiskó

Henderson

Boda³

2013

Condens. Matter Phys.

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“…where q(z) is defined in equation (3). This relation yields the potential in slit systems with Neumann boundary conditions up to an arbitrary constant [66]. We choose this constant such that the midplane potential φ(L/2) is identical to that obtained from FMT-PB-MSA.…”

Section: Iii1 Simulation Methodsmentioning

confidence: 99%

Fundamental measure theory for the electric double layer: implications for blue-energy harvesting and water desalination

Härtel

Janssen

Samin

et al. 2015

J. Phys.: Condens. Matter

105

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Capacitive mixing (CAPMIX) and capacitive deionization (CDI) are promising candidates for harvesting clean, renewable energy and for the energy efficient production of potable water, respectively. Both CAPMIX and CDI involve water-immersed porous carbon (supercapacitors) electrodes at voltages of the order of hundreds of millivolts, such that counter-ionic packing is important for the electric double layer (EDL) which forms near the surfaces of these porous materials. Thus, we propose a density functional theory (DFT) to model the EDL, where the White-Bear mark II fundamental measure theory functional is combined with a mean-field Coulombic and a mean spherical approximation-type correction to describe the interplay between dense packing and electrostatics, in good agreement with molecular dynamics simulations. We discuss the concentration-dependent potential rise due to changes in the chemical potential in capacitors in the context of an over-ideal theoretical description and its impact on energy harvesting and water desalination. Compared to less elaborate mean-field models our DFT calculations reveal a higher work output for blue-energy cycles and a higher energy demand for desalination cycles.

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“…[34][35][36][37][38] A planar EDL in water (at 298 K) has been simulated here. In this work, simulations were performed within the primitive model, in which ions are considered charged hard spheres and the solvent is thought of as a continuum of dielectric constant ε r .…”

Section: Model and Simulationmentioning

confidence: 99%

Specific ion effects on the electrokinetic properties of iron oxide nanoparticles: experiments and simulations

Vereda

Martín-Molina

Hidalgo‐Álvarez

et al. 2015

Phys. Chem. Chem. Phys.

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We report experimental and simulation studies on ion specificity in aqueous colloidal suspensions of positively charged, bare magnetite nanoparticles. Magnetite has the largest saturation magnetization among iron oxides and relatively low toxicity, which explain why it has been used in multiple biomedical applications. Bare magnetite is hydrophilic and the sign of the surface charge can be changed by adjusting the pH, its isoelectric point being in the vicinity of pH = 7. Electrophoretic mobility of our nanoparticles in the presence of increasing concentrations of different anions showed that anions regarded as kosmotropic are more efficient in decreasing, and even reversing, the mobility of the particles. If the anions were ordered according to the extent to which they reduced the particle mobility, a classical Hofmeister series was obtained with the exception of thiocyanate, whose position was altered. Monte Carlo simulations were used to predict the diffuse potential of magnetite in the presence of the same anions. The simulations took into account the ion volume, and the electrostatic and dispersion forces among the ions and between the ions and the solid surface. Even though no fitting parameters were introduced and all input data were estimated using Lifshitz theory of van der Waals forces or obtained from the literature, the predicted diffusion potentials of different anions followed the same order as the mobility curves. The results suggest that ionic polarizabilities and ion sizes are to a great extent responsible for the specific ion effects on the electrokinetic potential of iron oxide particles.

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Monte Carlo simulation of the electrical properties of electrolytes adsorbed in charged slit-systems

Cited by 7 publications

References 58 publications

Selective adsorption of ions in charged slit-systems

Selective adsorption of ions in charged slit-systems

Fundamental measure theory for the electric double layer: implications for blue-energy harvesting and water desalination

Specific ion effects on the electrokinetic properties of iron oxide nanoparticles: experiments and simulations

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