Phase Equilibria of CO2-Based Reaction Systems

EPA Grant Number: R824731
Title: Phase Equilibria of CO2-Based Reaction Systems
Investigators: Brennecke, Joan F. , Stadtherr, Mark A.
Institution: University of Notre Dame
EPA Project Officer: Hahn, Intaek
Project Period: October 1, 1995 through September 1, 1997
Project Amount: $200,000
RFA: Technology for a Sustainable Environment (1995) Recipients Lists
Research Category: Sustainability , Pollution Prevention/Sustainable Development


Carbon dioxide, which is nontoxic and nonflammable, has been shown to be a viable solvent for a wide variety of chemical reaction systems. However, the economics of replacing traditional solvents, many of which are hazardous, with CO2 is likely to hinge on the limited solubility of many compounds in CO2. The goal of this project is to investigate the feasibility of using CO2 as an environmentally benign replacement solvent for some industrially important reaction systems by measuring, modeling and computing the phase behavior. The overall research program involves: 1) the development of two experimental apparatuses to measure high pressure solid/fluid and vapor/liquid equilibria, 2) the measurement of binary and multicomponent phase equilibria for candidate reaction systems in CO2, 3) modeling of the phase behavior with appropriate equations of state models and fitting of the binary interaction parameters to the experimental data, and 4) the development of a reliable computational method to solve the phase stability and phase equilibria models. The experimental data and reliable computational techniques will be used to evaluate the candidate reactions and make recommendations on appropriate operating conditions based on phase equilibria considerations. This project is being jointly sponsored by EPA and NSF and is being conducted in collaboration with DuPont and Los Alamos National Laboratory.

This project is important because is seeks to advance a technology that will totally eliminate hazardous organic solvents at the source by replacing them with CO2, which is an environmentally benign solvent. In particular, this project will provide the necessary thermodynamic tools, both experimental and computational, that will be vital to the evaluation of potential systems and that will provide the reliable design capabilities necessary for the advancement of supercritical CO2 reaction technology. Thus, this work will play a key role in the ultimate design and subsequent commercial implementation of manufacturing processes that replace environmentally hazardous organic solvents with CO2.

Publications and Presentations:

Publications have been submitted on this project: View all 32 publications for this project

Journal Articles:

Journal Articles have been submitted on this project: View all 11 journal articles for this project

Supplemental Keywords:

Solid/fluid equilibria measurement; evaluation of Jacobian ranges in constrained spaces using the Interval Newton/Generalized Bisection method; determination of phase stability; modeling of the terans-2-hexene-1ol/CO2 and (2S,3S)-(-)-3 pyloxiranemethanol/CO2 binary system., RFA, Scientific Discipline, Sustainable Industry/Business, cleaner production/pollution prevention, Physics, Environmental Chemistry, Sustainable Environment, Technology for Sustainable Environment, Chemistry and Materials Science, multiphase reactive equilibria, phase equilibria, carbon dioxide reaction systems, cleaner production, Jacobian ranges, environmentally benign solvents, hazardous organic solvents, chemical reaction systems, CO2 - based systems, innovative technology, pollution prevention, green chemistry

Progress and Final Reports:

  • 1996
  • Final Report