Join this webinar to learn about:

• The use of a) different levels of theory (quantum/classical mechanics), and b) optimized simulation protocols, to calculate a range of physical and chemical properties that govern the absorption of gases in solvents, such as: Henry solubility constants, Gibbs free energies of absorption/reaction, and activation, diffusivity, density, viscosity, thermal conductivity, vaporization enthalpy, and saturation pressure.

• The comparison of computed properties with available experimental data, and estimate the accuracy of the predicted properties and the applicability range of each method/technique used.

• The application of the present approach in the perspective of guiding experiment for studies aiming at optimizing solvents for gas treatment.