"Development of Predictive Methods for Thermodynamic Properties Relevant to Environmentally Benign Processes"
As our awareness and understanding deepens of how industrial activities affect the environment around us, so do the regulatory constraints aimed at reducing the emission of harmful industrial pollutants. Initiatives such as the Pollution Prevention Act, the Clean Air Act and the Montreal Protocol, have resulted in the need to re-evaluate many chemical processes, particularly in relation to solvents, which account for two thirds of all industrial emissions. Hence, as current solvents have become banned or discouraged from use, solvent replacement in reaction, separation, and dissolution/cleaning operations is one of the key methods for turning an existing process into an environmentally benign (EB) one. In the pursuit of EB processes, the application of neoteric solvents, including supercritical carbon dioxide and ionic liquids, shows enormous potential for industrial application, and it is these fluids on which the proposed research is focused.
The future focus on the design of EB processes, whether achieved by solvent replacement or by the development of fundamentally new EB chemical processes, parallels a crucial emerging need for an accurate, comprehensive methodology for calculating the thermodynamic properties (especially phase equilibria) of mixtures containing novel solvents at operating conditions relevant to the application of these solvents. For the wide range of conditions and systems expected to be encountered in EB processes, the most desirable method for predicting thermodynamic properties will be robust, rapid and versatile. The PI will address this need by undertaking a sustained research program whose goal is to apply molecular theory and simulation to the development, modification and deployment of a predictive molecular-based methodology based on a molecular-level statistical associating fluid theory (SAFT) integrated with other molecular modeling techniques. The PI believes that the resulting methodology will be the modeling platform of choice for the design of EB processes. The combination of new theoretical developments in SAFT to enhance its predictive capabilities in key areas relevant to EB systems, ab initio methods to facilitate potential model development and testing, and computer simulations to provide both a rigorous test of the theory and aid in potential model development, will enable a true predictive platform to be realized. In pursuit of this goal two broad application areas relevant to EB processes will be the focus of the research activities. The first focuses on the accurate modeling of polar polymer-solvent systems through the incorporation of the underlying molecular interactions in these systems into the theoretical approach. Secondly, efforts will be concentrated on developing models and molecular theory for describing the thermodynamic properties of ionic liquids and their mixtures.
Broader Impact of Proposed Research - If successful, the project research will have a major impact on the ability to design and implement EB processes by providing a comprehensive, predictive, largely data-free framework for obtaining the key required physical and chemical properties. The lessons learned from this project will facilitate similar advances in other application areas. Strong ties with industry and experimental groups will be maintained throughout the project which will provide students with the opportunity to experience the theoretical, experimental and practical sides of research. Additionally, these collaborations will enable validation of methods and models and provide insight into the key problems faced by industry in adopting EB alternatives to existing and new processes. Integrated with the research effort will be the development of an active learning- based molecular modeling course suitable for both graduates and undergraduate students in which the results of this work will be highlighted. Undergraduate participation in the project will be strongly encouraged through research projects and women and minorities actively recruited through the PI's participation in the Science-Related Degrees project at CSM. The project research and course development will ensure that students at CSM will be exposed to and participate in the frontiers of molecular modeling and the molecular thermodynamics of EB processes.
