☆ 4.5 Article

Resurrection of Huckel's idea: Decoupling ion-ion and ion-water terms in activity coefficients via the state-dependent dielectric constant

FLUID PHASE EQUILIBRIA (2023)

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Dipolar Poisson-Boltzmann approach to ionic solutions: A mean field and loop expansion analysis

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JOURNAL OF CHEMICAL PHYSICS (2013)

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Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests

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Influence of the ion-solvent interactions on ionic transport through ion-exchange-membranes

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Modeling of Dielectric Properties of Complex Fluids with an Equation of State

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Modeling of Dielectric Properties of Aqueous Salt Solutions with an Equation of State

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Current and selectivity in a model sodium channel under physiological conditions: Dynamic Monte Carlo simulations

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BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2012)

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Solubility of NaCl in water by molecular simulation revisited

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Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations

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Editorial Material Thermodynamics

Reply to comment by JH Vera and G. Wilczek-Vera on 'The nature of single-ion activity coefficients calculated from potentiometric measurements on cells with liquid junctions'

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JOURNAL OF CHEMICAL THERMODYNAMICS (2012)

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Editorial Material Thermodynamics

The debate with G. Wilczek-Vera and JH Vera

Dmitri P. Zarubin

JOURNAL OF CHEMICAL THERMODYNAMICS (2012)

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Editorial Material Thermodynamics

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Editorial Material Thermodynamics

Comment on The nature of single-ion activity coefficients calculated from potentiometric measurements on cells with liquid junctions by Dmitri P. Zarubin, J. Chem. Thermodyn. 43 (2011) 1135-1152

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JOURNAL OF CHEMICAL THERMODYNAMICS (2012)

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Comment on Single-Ion Activity: Experiment versus Theory

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JOURNAL OF PHYSICAL CHEMISTRY B (2012)

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Editorial Material Chemistry, Physical

Reply to Comment on 'Single-Ion Activity: Experiment versus Theory'

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JOURNAL OF PHYSICAL CHEMISTRY B (2012)

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Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid

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PHYSICAL REVIEW LETTERS (2012)

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The activity of individual ions. A conceptual discussion of the relation between the theory and the experimentally measured values

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FLUID PHASE EQUILIBRIA (2011)

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Editorial Material Chemistry, Physical

Response to Comment on 'The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations' [J. Chem. Phys. 134, 157101 (2011)]

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A method for treating the passage of a charged hard sphere ion as it passes through a sharp dielectric boundary

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JOURNAL OF CHEMICAL PHYSICS (2011)

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Analyzing the components of the free-energy landscape in a calcium selective ion channel by Widom's particle insertion method

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JOURNAL OF CHEMICAL PHYSICS (2011)

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Article Thermodynamics

The nature of single-ion activity coefficients calculated from potentiometric measurements on cells with liquid junctions

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Monoprotic Mineral Acids Analyzed by the Smaller-Ion Shell Model of Strong Electrolyte Solutions

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JOURNAL OF PHYSICAL CHEMISTRY B (2011)

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Determination of Single-Ion Activities of H+ and Cl- in Aqueous Hydrochloric Acid Solutions by Use of an Ionic Liquid Salt Bridge

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Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl

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BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2010)

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Answer to Comment on individual ion activities of Na+ and Cl- by Arce, Wilczek-Vera and Vera by F. Malatesta

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CHEMICAL ENGINEERING SCIENCE (2010)

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Comment on the individual ion activities of Na+ and Cl- by Arce, Wilczek-Vera and Vera

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CHEMICAL ENGINEERING SCIENCE (2010)

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Activity coefficients of ions in sodium halide solutions: Critical remarks

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FLUID PHASE EQUILIBRIA (2010)

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The mean activity coefficients of LaCl3 in dilute aqueous solution at 298.15 K

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FLUID PHASE EQUILIBRIA (2010)

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An efficient iterative grand canonical Monte Carlo algorithm to determine individual ionic chemical potentials in electrolytes

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JOURNAL OF CHEMICAL PHYSICS (2010)

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Article Chemistry, Physical

The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations

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Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

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Charge Inversion and Ion-Ion Correlation Effects at the Mercury/Aqueous MgSO4 Interface: Toward the Solution of a Long-Standing Issue

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Simplified electrostatic model for the thermodynamic excess potentials of binary strong electrolyte solutions with size-dissimilar ions

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MOLECULAR PHYSICS (2010)

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Overcharging below the nanoscale: Multivalent cations reverse the ion selectivity of a biological channel

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PHYSICAL REVIEW E (2010)

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Article Engineering, Chemical

On the Predictive Ability of the New Thermodynamics of Electrolyte Solutions

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INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2009)

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Molecular Renormalization Group Coarse-Graining of Electrolyte Solutions: Application to Aqueous NaCl and KCl

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Monte Carlo Simulations of Salt Solutions: Exploring the Validity of Primitive Models

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Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters

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Tuning Transport Properties of Nanofluidic Devices with Local Charge Inversion

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The anomalous mole fraction effect in calcium channels: A measure of preferential selectivity

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Energetics of divalent selectivity in a calcium channel: The ryanodine receptor case study

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The simultaneous representation of dielectric constant, volume and activity coefficients using an electrolyte equation of state

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FLUID PHASE EQUILIBRIA (2008)

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Activity coefficients of individual ions in aqueous solutions of sodium halides at 298.15 K

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FLUID PHASE EQUILIBRIA (2008)

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Selective adsorption of ions with different diameter and valence at highly charged interfaces

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From restricted towards realistic models of salt solutions: Corrected Debye-Huckel theory and Monte Carlo simulations

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FLUID PHASE EQUILIBRIA (2007)

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Article Engineering, Chemical

Activities of aqueous Na+ and Cl- ions from homoionic measurements with null junction potentials at different concentrations

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CHEMICAL ENGINEERING SCIENCE (2007)

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Charge inversion of divalent ionic solutions in silica channels

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PHYSICAL REVIEW E (2007)

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Block of CaV1.2 channels by Gd3+ reveals preopening transitions in the selectivity filter

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Combined effect of pore radius and protein dielectric coefficient on the selectivity of a calcium channel

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PHYSICAL REVIEW LETTERS (2007)

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Solubility of KF and NaCl in water by molecular simulation

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JOURNAL OF CHEMICAL PHYSICS (2007)

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Local order in aqueous NaCl solutions and pure water:: X-ray scattering and molecular dynamics simulations study

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JOURNAL OF PHYSICAL CHEMISTRY B (2006)

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The effect of protein dielectric coefficient on the ionic selectivity of a calcium channel

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JOURNAL OF CHEMICAL PHYSICS (2006)

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A complete discussion of the rationale supporting the experimental determination of individual ionic activities

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FLUID PHASE EQUILIBRIA (2006)

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Towards accurate values of individual ion activities -: Additional data for NaCl, NaBr and KCl, and new data for NH4Cl

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On the experimental determinations of ionic activity coefficients

F Malatesta

FLUID PHASE EQUILIBRIA (2006)

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On the measurement of individual ion activities

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FLUID PHASE EQUILIBRIA (2005)

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Molecular simulations of aqueous electrolyte solubility:: 1.: The expanded-ensemble osmotic molecular dynamics method for the solution phase

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Determination of hydrogen single ion activity coefficients in aqueous HCl solutions at 25°C

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JOURNAL OF SOLUTION CHEMISTRY (2004)

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On the activity of ions and the junction potential: Revised values for all data

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AICHE JOURNAL (2004)

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Corrected Debye-Huckel analysis of surface complexation III. Spherical particle charging including ion condensation

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Direct observation of charge inversion by multivalent ions as a universal electrostatic phenomenon

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PHYSICAL REVIEW LETTERS (2004)

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Correction Thermodynamics

The activity of ions:: analysis of the theory and data for aqueous solutions of MgBr2,CaBr2 and BaBr2 at 298.2 K (vol 205, pg 115, 2003)

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The activity of ions:: analysis of the theory and data for aqueous solutions of MgBr2, CaBr2 and BaBr2 at 298.2 K

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Determination of ion activity coefficients in aqueous solutions with the aid of ion-selective electrodes

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CHEMIE INGENIEUR TECHNIK (2003)

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Monte Carlo, density functional theory, and Poisson-Boltzmann theory study of the structure of an electrolyte near an electrode

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Corrected Debye-Huckel theory of salt solutions: Size asymmetry and effective diameters

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JOURNAL OF PHYSICAL CHEMISTRY B (2002)

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Determination of them activity of H+ ions within and beyond the pH meter range

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AICHE JOURNAL (2001)

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Corrected Debye-Huckel analysis of surface complexation I. Bulk salt limit

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JOURNAL OF COLLOID AND INTERFACE SCIENCE (2001)

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Individual activity coefficients of chloride ions in aqueous solutions of MgCl2, CaCl2 and BaCl2 at 298.2 K

E Rodil et al.

FLUID PHASE EQUILIBRIA (2001)

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Article Chemistry, Physical

Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on the single-particle, pair, and collective dynamical properties of ions and water molecules

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Computation of dielectric constants of solvent mixtures and electrolyte solutions

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FLUID PHASE EQUILIBRIA (2001)

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Ion accumulation in a biological calcium channel: Effects of solvent and confining pressure

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JOURNAL OF PHYSICAL CHEMISTRY B (2001)

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Monte Carlo simulations of the mechanism for channel selectivity: The competition between volume exclusion and charge neutrality

D Boda et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2000)

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Article Physics, Multidisciplinary

Macroions in salty water with multivalent ions: Giant inversion of charge

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PHYSICAL REVIEW LETTERS (2000)

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Measurement and correlation of the individual ionic activity coefficients of aqueous electrolyte solutions of KF, NaF and KBr

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CANADIAN JOURNAL OF CHEMICAL ENGINEERING (2000)

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The impossibility of measuring individual ion activity coefficients using ion selective electrodes

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JOURNAL OF SOLUTION CHEMISTRY (2000)

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