Equilibrium Compositions of 1-Butanol-Water-Alkali Halides and Distribution Ratios of these Salts

Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides.

The thermal conductivity of molten NaCl and KCl was calculated through the Evans-Gillan nonequilibrium molecular dynamics (NEMD) algorithm and Green-Kubo equilibrium molecular dynamics (EMD) simulations. The EMD simulations were performed for a "binary" ionic mixture and the NEMD simulations assumed a pure system for reasons discussed in this work. The cross thermoelectric coefficient obtained ...

Shear viscosity of molten alkali halides from equilibrium and nonequilibrium molecular-dynamics simulations.

The shear viscosity of molten NaCl and KCl was calculated through equilibrium (EMD) and nonequilibrium molecular-dynamics (NEMD) simulations in the canonical (N,V,T) ensemble. Two rigid-ion potentials were investigated, namely, the Born-Mayer-Huggins-Tosi-Fumi potential and the Michielsen-Woerlee-Graaf-Ketelaar potential with the parameters proposed by Ladd. The NEMD simulations were performed ...

Frenkel Defects in Alkali Halides

Effect of different sodium halides on the self-association of tertiary butanol in water.

The molecular self-association of hydrophobic substances is an important process for many biological systems. Here, the authors study the effect of salt on the molecular self-association of t-butanol in water solution, using NMR techniques. They compare the effects of different sodium halides (NaCl, NaBr, and NaI) as a function of their concentration.

Thermal conductivity of molten alkali halides from equilibrium molecular dynamics simulations.

The thermal conductivity of molten sodium chloride and potassium chloride has been computed through equilibrium molecular dynamics Green-Kubo simulations in the microcanonical ensemble (N,V,E). In order to access the temperature dependence of the thermal conductivity coefficient of these materials, the simulations were performed at five different state points. The form of the microscopic energy...