International audienceThe electronic continuum (EC) model uses a scaling of the charges of the ions in order to model implicitly the polarization into nonpolarizable models. This scaling procedure is applied here to two standard nonpolarizable force fields to investigate the salt concentration dependence of the surface tension and density of NaCl aqueous solutions. The composition of the interface and the orientation of the water molecules at the water surface are reported for different combinations of force fields
International audience: We report molecular dynamics simulations of aqueous sodium chloride solution...
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the eff...
International audience: We report molecular dynamics simulations of aqueous sodium chloride solution...
International audienceThe electronic continuum (EC) model uses a scaling of the charges of the ions ...
International audienceThe electronic continuum (EC) model uses a scaling of the charges of the ions ...
International audienceMolecular simulations using polarizable and nonpolarizable models for water an...
International audienceMolecular simulations using polarizable and nonpolarizable models for water an...
International audienceMolecular simulations using polarizable and nonpolarizable models for water an...
International audienceMolecular dynamics simulations of aqueous electrolytes generally rely on empir...
International audienceMolecular dynamics simulations of aqueous electrolytes generally rely on empir...
International audienceMolecular dynamics simulations of aqueous electrolytes generally rely on empir...
In this study, classical molecular dynamic simulations have been used to examine the molecular prope...
The behaviors of a series of calcium halides and of alkali earth metal chlorides in the air/water su...
We study the surface tension of electrolyte solutions at the air/water and oil/water interfaces. Emp...
Careful analysis of experimental data showed that the salt aqueous solution/air surface tension depe...
International audience: We report molecular dynamics simulations of aqueous sodium chloride solution...
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the eff...
International audience: We report molecular dynamics simulations of aqueous sodium chloride solution...
International audienceThe electronic continuum (EC) model uses a scaling of the charges of the ions ...
International audienceThe electronic continuum (EC) model uses a scaling of the charges of the ions ...
International audienceMolecular simulations using polarizable and nonpolarizable models for water an...
International audienceMolecular simulations using polarizable and nonpolarizable models for water an...
International audienceMolecular simulations using polarizable and nonpolarizable models for water an...
International audienceMolecular dynamics simulations of aqueous electrolytes generally rely on empir...
International audienceMolecular dynamics simulations of aqueous electrolytes generally rely on empir...
International audienceMolecular dynamics simulations of aqueous electrolytes generally rely on empir...
In this study, classical molecular dynamic simulations have been used to examine the molecular prope...
The behaviors of a series of calcium halides and of alkali earth metal chlorides in the air/water su...
We study the surface tension of electrolyte solutions at the air/water and oil/water interfaces. Emp...
Careful analysis of experimental data showed that the salt aqueous solution/air surface tension depe...
International audience: We report molecular dynamics simulations of aqueous sodium chloride solution...
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the eff...
International audience: We report molecular dynamics simulations of aqueous sodium chloride solution...