Molecular simulation of the salting out effect in the system H2S-H2O-NaCl.

The reduction of the solubility of a gas due to the presence of ionic species in a solvent is called "salting-out". The "salting-out" of hydrogen sulfide by sodium chloride in water was predicted by Gibbs ensemble Monte Carlo simulation at temperatures between 373 and 423 K and at salt molalities up to 10 mol kg(-1). The intermolecular interactions were modeled by combining Lennard-Jones potentials with Coulomb interactions.

Solubility of tetrafluoromethane in the ionic liquid [hmim][Tf2N].

Experimental results for the solubility of tetrafluoromethane (CF4, R14) in the ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) are presented for temperatures between 293.3 and 413.3 K, at pressures (gas molalities) up to 9.

Solubility of carbon dioxide in aqueous solutions of methanol. Predictions by molecular simulation and comparison with experimental data.

The solubility of carbon dioxide in pure methanol, and in aqueous solutions of methanol, was computed using the Gibbs ensemble Monte Carlo (GEMC) technique for 313, 354, and 395 K at pressures up to 9 MPa. Three solvent mixtures (of methanol and water) with methanol mole fractions of 10, 50, and 75 mole percent (in the gas-free solvent mixture) were studied. The Monte Carlo simulations were conducted in an isothermal-isobaric ensemble applying effective pair potentials for the pure components from literature.

Solubility of CO2, CO, and H2 in the ionic liquid [bmim][PF6] from Monte Carlo simulations.

This work reports predictions from molecular simulation results for the solubility of the single gases carbon dioxide, carbon monoxide, and hydrogen in the ionic liquid 1-N-butyl-3-methyl-imidazolium hexafluorophosphate ([bmim][PF6]) at temperatures from 293 to 393 K and at pressures up to 9 MPa. The predictions are achieved by Gibbs ensemble Monte Carlo simulations at constant pressure and temperature (NpT-GEMC). The intermolecular forces are approximated by effective pair potentials for the pure gases and by a quantum-chemistry-based pair potential for [bmim][PF6].