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This work extends both TPT1 and RTPT to an inadequately studied ternary mixture with both self- and cross-associating species (ethanol + chloroform + dioxane) and compares vapor-liquid equilibrium (VLE) modeling results from both to experimental VLE data from Gonzalez et al. (https://dx.doi.org/10.1021/je00034a018).
Conferences
In this work, we demonstrate the improvements provided by including association in modeling by using literature values for the association constants and regressing NRTL parameters.
Papers Acceptance
The NRTL-PA Aspen user model is now available for download. This model enhances the capabilities of Aspen to blend the capabilities of NRTL with that of the Wertheim association approach.
Miscellaneous
Read about our re-interpretation of published IR spectroscopy for alcohols. We show that when the peak with free ends is fitted with a 2-constant model, the spectra can be used to predict the activity coefficients.
Papers Acceptance
We have developed an app to remove the detailed counting of fringes to determine pathlength in quantitative IR.
Papers Acceptance
Bill Killian was recognized by with a 2nd-place award for the poster Leveraging Spectroscopy and Wertheim’s Theory for Modeling of Phase Equilibria.
Conferences
Poster presented at the 2020 Dow-MSU Professional Development Day, June 24, 2020. This demonstrates how we are using spectroscopy to determine the fraction of hydroxyls free and for butanol the model shows that most hydrogen bonds species are linear.
Conferences
Presented at the American Chemical Society Spring 2020 Virtual Meeting. Association is the dominate phenomena creating nonidealities for evaporation of ethanol in liquid fuels. In this work, we explore why experiments show a maximum in the heat of vaporization just before the ethanol is completely evaporated.
Conferences
This work demonstrates the first successful correlation of the entire hydroxyl band of alcohols in hydrocarbon solutions. We use quantum calculations to inspire the empirical function used for the correlation. The correlation can represent concentrations up to approximately 30 mol% and any temperature. We are using the method for improved interpretation of spectroscopy for engineering modeling.
Papers Acceptance
Our poster presentation for the USDA S1075 multistate meeting, Science and Engineering for a Biobased Industry and Economy, July 29-30, 2019, Golden, CO.
Conferences
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