Join Copernicus Academic and get access to over 12 million papers authored by 7+ million academics.

Related Articles:

• A Method of Calculating the Kamlet-Abboud-Taft Solvatochromic Parameters Using COSMO-RS.

• Polydimethylsiloxane-air partition ratios for semi-volatile organic compounds by GC-based measuremen Read more...

• Combining MOSCED with molecular simulation free energy calculations or electronic structure calculat Read more...

• A Parts Database with Consensus Parameter Estimation for Synthetic Circuit Design.

• Expediting assessments of database performance for streams of respiratory parameters.

Estimation of MOSCED parameters from the COSMO-SAC database

Marshall Gnap - No affiliation found

2018/08/25 Full-length article DOI: 10.1016/j.fluid.2018.01.032 Journal: Fluid Phase Equilibria

Abstract:

Highlights•MOSCED offers intuitive insights and provides accurate characterization of infinite dilution activity coefficients.This work extends MOSCED from 133 to1300 compounds through predictions using a free public DFT database.•Integrals over portions of the σ-profiles provide a basis for correlating acidity, basicity, and polarity.•Predictive correlations minimized logarithmic deviations for 4368 binary solution infinite dilution activity coefficients.•Deviations were: 0.106, 0.183, 0.318, 0.444, 0.596, 0.947 for MOSCED, UNIFAC, PMOSCED, COSMO-SAC, PSSCED, RST respectively.