THERMODYNAMICS and PHYSICAL PROPERTIES

Faculty: Rogers, Mullins

This research initiative produces critically needed information required by industry to make environmentally responsible engineering decisions and meet regulatory requirements. The goal of AIChE/DIPPR Projects 911 and 912, Environmental, Safety and Health Data Compilation and Data Estimation Manual, which were initiated in 1991, has been to assemble a collection of carefully evaluated data and estimation methods covering properties and parameters crucial to the fields of environmental protection, process safety, and health.

These properties include but are not limited to infinite dilution activity coefficient, Henry's law constant, octanol-water partition coefficient, flash point, flammability limit, vapor pressure, diffusion coefficient, and aquatic toxicity parameters. The physical property program, under the direction of Rogers, Kline, and Mullins, has grown from this base funding into a multidisciplinary activity involving researchers in the Departments of Chemical Engineering, Chemistry, and Environmental Engineering.

Ongoing theoretical research in the areas of physico-chemical structure-based property estimation, infinite dilution thermodynamics, and environmental thermodynamics are notable highlights of the MTU Physical Properties Research Program. The result of this effort is expected to assist in designing cleaner, safer manufacturing processes; and in evaluating the fate and risk associated with chemicals in the environment.

For example, environmental fate and risk assessment calculations require a wide range of physical, chemical, and biological parameter inputs. Similarly, in process design, material and energy balances must be based on accurate data to properly size equipment and determine utility consumption and cost. Experimental work includes the measurement of chemical vapor pressures, Henry s Law constants, and other physical properties, in cooperation with the National Institute of Standards and Technology (NIST). These data are then used to support and expand the theoretical modeling efforts.

Selected Equipment

• Gas chromatograph
• Ebulliometric apparatus
• Bruker IFS66 IR system for liquid-phase analysis
• Quadrupole mass spectrometer for gas-phase analysis

Selected Theses/Dissertations

• Development of a Group Contribution Pure Component Vapor Pressure Model for Vapor-Liquid Equilibrium Property Predictions, MS thesis, A. Loll, 1997.
• Development of a Physical Property Management System to Support Clean Processing Designs, MS thesis, M. Miller, 1997.
• Predicting Environmental Physical Properties from Chemical Structure Using a Modified UNIFAC Model, PhD dissertation, T. Rogers, 1994.
• Stability/Compatibility Study of R-134a/Lubricant Mixtures for Use in Automobile Air Conditioning Systems, MS thesis, K. Burton, 1991.