Thermodynamic Properties Facility

Welcome

The Properties and Separations Facility provides outstanding access to expertise in thermodynamics and phase equilibria, distillation, and reactive distillation. The facility includes a 70L glass reactor for prep of pilot scale reactions, and a 4" wiped film still.

The facility has excellent in-house analytical facilities and access to centralized equipment including NMR, IR, and GC-MS.

The facility staff has extensive experience with reactive distillation.

Please see 'About Us'

Recent Projects

Modeling of Hydrogen-Bonding Mixtures

Separation operations are generally the most expensive components of chemical processes. Therefore, it is especially important to optimize separations to accelerate the concept-to-implementation timeline of a project. Designing these operations requires accurate and flexible thermodynamic models, but existing tools often fall short when applied to systems with polar components. The hydrogen bonding (or association) which occurs between these components has a dramatic effect on chemical properties and the phenomenon is poorly represented in traditional models.

Diethyl Succinate Production

Diethyl succinate is valuable as a solvent and as an intermediate feedstock. In this project, we considered production of diethyl succinate from hydrolysis broth that may contain small amounts of acetic acid in addition to succinic acid. We considered esterification with ethanol.

Research News

Association Modeling of Ethanol + Chloroform + Dioxane

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

Applications of the NRTL-PA model for Alcohol Modeling

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

NRTL-PA User Model Available for Download

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

Parameterization of a RTPT Association Activity Coefficient Model using Spectroscopic Data

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

A MATLAB Application for Calculation of Cell Pathlength in Absorption Transmission Infrared Spectroscopy