(Q51401267)

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31 March 2020

title

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route (English)

1 reference

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31 March 2020

1 reference

1

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31 March 2020

Carlos Vega

series ordinal

3

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31 March 2020

author name string

J L Aragones

series ordinal

2

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31 March 2020

language of work or name

English

0 references

publication date

1 March 2016

1 reference

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Journal of Chemical Physics

31 March 2020

published in

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31 March 2020

volume

144

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31 March 2020

issue

12

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31 March 2020

page(s)

124504

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Calculation of the melting point of NaCl by molecular simulation

31 March 2020

cites work

1 reference

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21 January 2018

1 reference

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21 January 2018

1 reference

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

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Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

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A set of molecular models for alkali and halide ions in aqueous solution.

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21 January 2018

1 reference

Coarse-grained ions without charges: reproducing the solvation structure of NaCl in water using short-ranged potentials.

21 January 2018

1 reference

Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: diffusion, free energy of hydration, and structural properties.

21 January 2018

1 reference

Solubility of KF and NaCl in water by molecular simulation.

21 January 2018

1 reference

Solubility of NaCl in water by molecular simulation revisited

21 January 2018

1 reference

Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.

21 January 2018

1 reference

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21 January 2018

1 reference

Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

21 January 2018

1 reference

Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations.

21 January 2018

1 reference

Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl

21 January 2018

1 reference

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21 January 2018

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Molecular Force Field Development for Aqueous Electrolytes: 1. Incorporating Appropriate Experimental Data and the Inadequacy of Simple Electrolyte Force Fields Based on Lennard-Jones and Point Charge Interactions with Lorentz-Berthelot Rules

21 January 2018

1 reference

Molecular dynamics study of salt-solution interface: solubility and surface charge of salt in water

21 January 2018

1 reference

Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields

21 January 2018

1 reference

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21 January 2018

1 reference

On fluid-solid direct coexistence simulations: the pseudo-hard sphere model

21 January 2018

1 reference

Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters

21 January 2018

1 reference

The missing term in effective pair potentials

21 January 2018

1 reference

Determination of the melting point of hard spheres from direct coexistence simulation methods.

21 January 2018

1 reference

Determining the phase diagram of water from direct coexistence simulations: the phase diagram of the TIP4P/2005 model revisited

21 January 2018

1 reference

The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry.

21 January 2018

1 reference

Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology.

21 January 2018

1 reference

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations

21 January 2018

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21 January 2018

1 reference

A general purpose model for the condensed phases of water: TIP4P/2005

21 January 2018

1 reference

New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres

21 January 2018

1 reference

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21 January 2018

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Free energy calculations for molecular solids using GROMACS.

21 January 2018

1 reference

Canonical dynamics: Equilibrium phase-space distributions

21 January 2018

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Uncovering molecular processes in crystal nucleation and growth by using molecular simulation

21 January 2018

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How Crystals Nucleate and Grow in Aqueous NaCl Solution

21 January 2018

1 reference

Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates

21 January 2018

1 reference

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

21 January 2018

1 reference

A systematic development of a polarizable potential of water.

21 January 2018

1 reference

A new polarizable force field for alkali and halide ions

21 January 2018

1 reference

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

21 January 2018

1 reference

Computer Simulation of Crystallization from Solution

21 January 2018

1 reference

Free Energy of Ionic Hydration

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.4943780

1 reference

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31 March 2020

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