The Thermodynamic Properties Laboratory provides measurements and predictions for pure component liquid properties and for liquid mixtures in phase equilibria with solids or vapors.
The group has three primary thrusts:
- Phase equilibria for systems of interest for reactive distillation.
- Properties of potential biofuel liquid fuel petroleum replacements. Measurements for blends of biofuels with petroleum fuels.
- Molecular simulations and quantum calculations for property prediction and interpretation of spectroscopy.
Equipment
T-xy Apparatus
For components with similar volatilities, we measure VLE using a T-xy apparatus.
P-x Apparatus
For components with large relative volatilities, we measure VLE using a custom-built P-x apparatus. The apparatus has been modified from the form shown here to include sampling of the liquid phase.
Ebulliometer
We have an ebulliometer that can be connected to a barostat to measure pure component vapor pressure or boiling points of mixtures.
Density, Speed of Sound
We have a custom-built apparatus to measure density and isentropic compressibility/speed-of-sound. The apparatus provides measurements from 30-65°C and pressures to 100MPa. The Anton Parr DMAHPM densitometer can be used separately to measure densities to 200°C and 100MPa. We have a separate Anton Parr densitometer for five digit density measurement at atmospheric pressure.
Side view of compressibility apparatus.
Front view of the isentropic compressibility apparatus.
Miscellaneous Equipment
Precision Temperature Measurement
Hart Scientific Precision Thermometer (0.001K)
Fuel Characterization Equipment:
- Tanaka Mini MPC 102 Cloud/Pour Point Analyzer
- Closed-cup Flash Point
Karl-Fischer Moisture Analysis
Schott TA20 Auto-Titrator
Glovebox Sample Preparation
Netzsch Multiple-Mode Calorimeter
Computational Facilities
- 28 cores at the MSU Institute for Cyber-Enabled Research
User Facility Access
- Shared access to temperature-controlled IR in the Chemistry Department
- MSU Max T. Rogers NMR Facility
- MSU Glassblowing Facility
Example Results
Example T-xy Measurements: Ethyl Acetate (EtOAc) + Ethanol at 0.1013 MPa compared to literature measurements. Squares are MSU measurements.
Example P-x measurements: Monoethyl Succinate + Water at 50°C. The dashed line is the default UNIFAC prediction. The solid line is the model fitted to the experimental data.
Example P-x measurements: Ethyl Levulinate + Water at 60°C. The horizontal portion of the bubble line is LLE.
Example LLE: Acetic Acid + Water + Diethyl Succcinate at 25°C. The dashed lines are the fitted model.
Cetane Number Prediction using NIR. A wide range of cetane numbers were created by distilling seven different fuels and mixtures of the seven fuels were tested at various blended compositions. The fuels included traditional petroleum fuels and included highly-branched alternative fuels.
Isentropic Bulk Modulus for a Variety of Alternative Fuels compared to JP-8
Modeling: We are developing a new activity coefficient model that includes the Wertheim association term for improved capability for modeling VLE and LLE simultaneously.
Quantum Calculations and IR experiments: We are using quantum calculations to guide interpretation of IR spectra for fitting association constants for the thermodynamic model. We have proven that the peak at 3630 is a combination of alpha and beta hydrogens. Dimer gammas vibrate at a higher frequency than oligomer gammas. The top spectra is experimental. The bottom figures are normalized number counts of frequencies observed in clusters captured from molecular simulations.
