Diffusion coefficients at infinite dilution of carbon dioxide and methane in water, ethanol, cyclohexane, toluene, methanol, and acetone: A PFG-NMR and MD simulation study

• Diffusion coefficients at infinite dilution were determined by NMR and molecular simulations. yields precise results for the diffusion coefficient from simple equilibrium measurements. Data CO 2 CH 4 in six solvents are provided evaluated. Results compared to prediction methods literature. important basic data all processes involving mass transfer. They can be obtained studying samples using nuclear magnetic resonance spectroscopy with pulsed field gradients (PFG-NMR), a technique which is widely used chemistry but only rarely applied engineering studies. This advantageous was employed here measure self-diffusion of diluted solutions carbon dioxide methane pure water, ethanol, cyclohexane, toluene, methanol, acetone 298.15 K. For systems (carbon + water) ethanol), measurements also carried out 308.15 K, 318.15 K 333.15 Except (methane toluene), no literature methane-containing previously available. At studied solute concentrations, there practically difference between mutual coefficient. The experimental as well semi-empirical dilution. Furthermore, dynamics simulations determine based on force fields that taken literature, those classical methods.