Joe T. & Billie Carole McMillan Professor,
Director, NSF-IGERT on Integrated Biorefining,
Department of Chemical Engineering, Auburn University
Computer Aided Methods/Tools for Multi-Scale Chemical Process and Product Design
Process and product design problems by nature are open ended and may yield many solutions that are attractive and near optimal. It is incumbent upon the process systems engineering community to help bridge the gap between fundamental science and engineering applications as new research areas continue to emerge. This presentation will highlight several novel methods/tools for chemical process/product design, specifically: 1) Group contribution based synthesis of process flowsheets; 2) Chemical product simulator software for mixture/blend design; and 3) Modeling the dispersibility of polydisperse nanoparticles in gas-expanded liquids.
A systematic group contribution based framework has been developed for synthesis of process flowsheets from a given set of input and output specifications. Analogous to the group contribution methods developed for molecular design, the framework employs process groups to represent different unit operations in the system. Feasible flowsheet configurations are generated through a computer-aided tool (ProCAFD) using efficient combinatorial algorithms and the performance of each candidate flowsheet is evaluated using a set of flowsheet properties. The design variables for the selected flowsheet(s) are identified through a reverse simulation approach and are used as initial estimates for rigorous simulation to verify the feasibility and performance of the design.
Mixture design is a Design of Experiments (DOE) tool used to determine the optimum combination of chemical constituents that deliver a desired response (or property) using a minimum number of experimental runs. While the approach is sufficient for most experimental designs, it suffers from combinatorial explosion when dealing with the multi-component mixtures found in e.g. pharmaceutical excipients and polymer blends. Use of computer-aided mixture/blend design (CAMbD) methods is finding increasing use because of their potential to quickly generate and evaluate thousands of candidate mixtures/blends of chemicals; to estimate a large number of the needed physico-chemical properties of chemicals and their mixtures, and to select a small number of feasible product candidates for further verification by experiments. This is a challenging task requiring data acquisition, data testing, model development, model-based design method development, etc., that needs to be integrated within a computer-aided framework. A systematic computer-aided framework has been developed and implemented in a product design software tool (ProCAPD). It contains a suite of databases of chemicals and properties, a library of property models, numerical routines to solve mathematical/optimization problems as well as various property based product performance calculation procedures.
The precipitation and size-selective fractionation of nanoparticles is a crucial and exceedingly difficult part of post-synthesis nanomaterial processing. Due to the size-dependent properties of nanoparticles it is often necessary to fine-tune the materials for their intended application, e.g. contrast agents in medical imaging, drug delivery vehicles, highly selective catalysts, etc. Traditionally, these processing steps (particularly the size-selective fractionation) are somewhat trial-and-error in their application, and prediction of the size and size distribution of the recovered nanoparticle fractions is quite difficult. A thermodynamic model has been developed that can accurately predict (typically within 5%) the average size and size distribution of size-selectively fractionated nanoparticles. The application of the model is demonstrated using experimental data for a system of dodecanethiol-stabilized gold nanoparticles in hexane that are precipitated by the addition of CO2.
Dr. Mario Eden is the Department Chair and Joe T. & Billie Carole McMillan Professor in the Department of Chemical Engineering at Auburn University. Dr. Eden also served for two years as the Acting Director of the Alabama Center for Paper and Bioresource Engineering. His main areas of expertise include process design, integration and optimization, as well as molecular synthesis and product design. His group focuses on the development of systematic methodologies for process and product synthesis, design, integration, and optimization.
Dr. Eden’s research has generated 3 edited books, 130 refereed papers/book chapters and resulted in 378 presentations at national/international meetings, including 57 invited lectures, e.g. the 2006 Danish Chemical Engineering Conference, the 2006 and 2012 AIChE Annual Meetings, the 2009 and 2015 Process Systems Engineering Conference, the 2013 and 2016 International Symposium on Sustainable Chemical Product and Process Engineering, the 2013 World Congress of Chemical Engineering, and the 24th, 25th and 27th European Symposium on Computer Aided Chemical Engineering. To support his research and educational activities, Dr. Eden has successfully secured over $17.5M in extramural funding from the National Science Foundation, Department of Energy, Department of Defense, Department of Education, Environmental Protection Agency, Department of Agriculture, and industrial sponsors.
Dr. Eden is the recipient of the National Science Foundation CAREER award (2006), the Auburn Engineering Alumni Council Junior Faculty Research Award (2006), the William F. Walker Superior Teaching Award (2007), the Fred H. Pumphrey Teaching Award for Excellence (2009 and 2011), the SGA Award for Outstanding Faculty Member in the Samuel Ginn College of Engineering (2009 and 2011), the Outstanding Faculty Member in the Department of Chemical Engineering (2009, 2011, 2013, and 2014), the Auburn Engineering Alumni Council Senior Faculty Research Award (2012), and the William F. Walker Merit Teaching Award (2014). As one of the founding members of Auburn University’s Center for Bioenergy and Bioproducts, Dr. Eden and his collaborators received the AU President’s Outstanding Collaborative Units Award (2012). At the 2009 Foundations of Computer Aided Process Design (FOCAPD), he was honored with the Best Faculty Contribution Award. Dr. Eden was selected to participate in the 2010 National Academy of Engineering Frontiers of Engineering Education Symposium. He was awarded the 2014 AIChE Computing and Systems Technology (CAST) Division Outstanding Young Researcher Award and is the recipient of the 2015-2016 Auburn University Creative Research and Scholarship Award (the highest recognition for research at Auburn University).
Dr. Eden received his M.Sc. (1999) and Ph.D. (2003) degrees from the Technical University of Denmark, both in Chemical Engineering. He has been an active member of the process systems engineering community for almost 20 years. Dr. Eden has served as a Director of the Computing and Systems Technology Division of AIChE (2013-2017) and a Trustee of Computer Aids for Chemical Engineering (CACHE) Corporation. Dr. Eden was selected to co-chair the 2014 Foundations of Computer Aided Process Design (FOCAPD) conference and is serving as Co-Chair of the 2018 Process Systems Engineering conference (PSE 2018). He serves on the editorial boards for Computers & Chemical Engineering, Process Integration & Optimization for Sustainability, Clean Technologies & Environmental Policy, Chemical Process & Product Modeling, and the Journal of Engineering; he is a member of the International Peer Review College for the Danish Council for Strategic Research; and the International Energy Agency Annex IX on Energy Efficient Separation Systems. He is a co-founder of the PSE for SPEED (Sustainable Product Process Engineering, Evaluation and Design) company.