Solubilities and Self-Diffusion Coefficients of Light n-Alkanes in NaCl Solutions at the Temperature Range (278.15-308.15) K and Pressure Range (1-300) bar and Thermodynamics Properties of Their Corresponding Hydrates at (150-290) K and (1-7000) bar.

ABSTRACT: Continuous Fractional Component Monte Carlo (CFCMC) and molecular dynamics (MD) simulations are performed to calculate the solubilities and self-diffusion coefficients of four light n-alkanes (methane, ethane, propane, and n-butane) in aqueous NaCl solutions as well as the thermodynamic properties of their corresponding hydrate crystals. Correction factors k _ij to the Lorentz-Berthelot combining rules for alkane groups (CH₃) and water are optimized (k _ij = 1.04) by fitting excess chemical potentials to experimental data at 1 bar and 298.15 K. Using these values of k _ij , we calculate the solubilities of the four alkanes in aqueous NaCl solutions with different molalities (0-6) mol/kg at diff

SUBMITTER: Fang B 

PROVIDER: S-EPMC11472311 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature