Widom's method for uniform and non-uniform electrolyte solutions

Svensson, Bo; Woodward, Clifford E.

doi:10.1080/00268978800100203

Cited by 124 publications

(122 citation statements)

References 8 publications

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“…In other words, the simulation box is connected to a bulk reservoir for which the salt chemical potentials were set so that the bulk ion concentrations meet the required experimental conditions. The chemical potentials were calculated in a separate simulation in the canonical ensemble using the modified Widom method [33]. The temperature was maintained to T = 298 K. L was chosen such that a substantial neutral bulk electrolyte solution exists in the center of the cell.…”

Section: Simulationsmentioning

confidence: 99%

Ettringite surface chemistry: Interplay of electrostatic and ion specificity

Mędala¹,

Labbez²,

Pochard³

et al. 2011

Journal of Colloid and Interface Science

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Section: Simulationsmentioning

confidence: 99%

Ettringite surface chemistry: Interplay of electrostatic and ion specificity

Mędala¹,

Labbez²,

Pochard³

et al. 2011

Journal of Colloid and Interface Science

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“…In the technique to evaluate the pressure in the Monte Carlo (MC) simulation studies reported in [16] and [17] one utilizes the Widom formula [21] for the excess chemical potential appropriately modified to suit calculations of Coulomb fluids in a finite simulation box [22]. The agreement between the pressure from the anisotropic RHNC calculations and the simulations constitutes a verification that the errors involved previously in the evaluations of double-layer interactions from simulations have been eliminated properly.…”

Section: Introductionmentioning

confidence: 98%

Ion-ion correlations in electric double layers from Monte Carlo simulations and integral equation calculations

1996

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The anisotropic ion-ion correlation function o(R 1, R2), where R 1 and R 2 are the coordinates of ions 1 and 2, is calculated for double layer systems composed of counterions between two charged, planar walls. The primitive model of the electrolyte is used. The Widom formula for the excess chemical potential is applied in the neighbourhood of a confined particle in the double layer to obtain g(R1, R2) from Monte Carlo (MC) simulations. The pair correlations are also calculated in the anisotropic RHNC approximation, where the reference hypernetted chain (RHNC) closure is applied at the pair (ion-ion) level and where the anisotropic bridge function is taken from an inhomogeneous reference system composed of a hard sphere fluid with the same density profile as the double-layer system. The results of the MC simulations and RHNC calculations are generally in very good agreement with each other. This demonstrates the fact that the anisotropic RHNC approximation is a very accurate method for calculating the various double-layer properties. It also follows that the Widom technique is a very versatile tool in simulation studies of double-layer systems. To obtain 15 points for the pair correlation function by simulation takes about 60 times longer than to obtain 200 000 points by anisotropic RHNC calculations (the latter takes a few minutes on an IBM RS-6000/590 workstation).

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“…To get around this problem, we have used the modified Widom technique proposed by Svensson and Woodward (1988), where charge scaling is introduced so as to reestablish electroneutrality. This method has shown good results for both uniform and nonuniform electrolyte solutions (Svensson et al, 1991).…”

Section: Theory and Methodologymentioning

confidence: 99%

Activity coefficients in sea water using Monte Carlo simulations

2003

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Activity coefficients in sea water using monte carlo simulations. General rights Copyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.• Users may download and print one copy of any publication from the public portal for the purpose of private study or research.• You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal Take down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim. AbstractA new approach to the estimation of activity coefficients in sea water has been established using statistical mechanics. The distribution of particles (ions and nonelectrolytes) are simulated with a Monte Carlo method combined with a particle insertion technique that allows calculation of the activity coefficients. The simulations are based on the primitive model of electrolytes and accounts for both short-and long-ranged forces, but does not suffer from the approximations used in the classical theory. Excellent agreement have been found with experimental data and calculations based on the Pitzer model. D

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Widom's method for uniform and non-uniform electrolyte solutions

Cited by 124 publications

References 8 publications

Ettringite surface chemistry: Interplay of electrostatic and ion specificity

Ettringite surface chemistry: Interplay of electrostatic and ion specificity

Ion-ion correlations in electric double layers from Monte Carlo simulations and integral equation calculations

Activity coefficients in sea water using Monte Carlo simulations

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