ADVANCED COMPUTATIONAL TOOLS FOR EDUCATION IN CHEMICAL AND BIOMEDICAL ENGINEERING ANALYSIS

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1 ADVANCED COMPUTATIONAL TOOLS FOR EDUCATION IN CHEMICAL AND BIOMEDICAL ENGINEERING ANALYSIS Proposal for the FSU Student Technology Fee Proposal Program Submitted by Department of Chemical and Biomedical Engineering Dr. Bruce R. Locke, Professor and Department Chair Dr. Ravindran Chella, Associate Professor and Undergraduate Committee Chair March 16, 2011

2 Project Description The solution of the partial differential equations that describe the physical, chemical, and biological processes that occur in chemical and biomedical engineering applications is an essential component of contemporary engineering education. With the advent of commercially available advanced computational tools the range of problems that undergraduate and graduate engineering students can solve has dramatically expanded over the past few years. Our department currently utilizes several commercially available programs to enhance education in core chemical and biomedical engineering courses. These include MATLAB for most of the core classes and COMSOL, Multiphysics for our advanced transport phenomena courses, courses that involve analysis of molecular transport and thermal and energy transport in a wide range of chemical and biomedical engineering applications. The COMSOL, Multiphysics program uses a technique, the finite element method, to solve a wide range of very advanced engineering problems involving partial differential equations that describe the time and spatial variations of such quantities as concentration, temperature, and velocity. A number of specialized modules for a wide range of applications, including chemical reaction engineering, heat transfer, computational fluid mechanics, and fuel cells, have been developed and are commercially available. We are seeking funds to purchase a set of these modules. The COMSOL modules provide a computational framework and a specialized interface for specific application areas, and the faculty members and graduate student involved with this proposal will develop specific examples and tutorials for applications tailored to supplement and enhance the current instructional offerings in a range of our graduate and undergraduate courses. The initial cost of the software will be covered by the funds from this proposal, but the annual license fees can thereafter be covered by the department. The Department will also provide matching funds for other modules. We currently utilize the above mentioned partial differential equation solver (COMSOL, Multiphysics) in one undergraduate (ECH 4267) and one graduate (ECH 5261) chemical and biomedical engineering courses. The major objective of both of these courses is to teach the analysis of transport phenomena and the basic program is suitable for such efforts. However, we have many other courses, where the skills learned in ECH 4267/5261 are needed to solve specific applications in for example, chemical reactor design (ECH 4504), process design (ECH 4604), and biomedical engineering (BME 4403C and 4404C). Analysis of fluid flow in the human body or heat loss from the body in a given environment and analysis of multiple chemical reactions occurring in a production reactor are topics that can be approached using a much higher level of detail and sophistication using such software. The modules for these advanced applications will significantly expand the range of advanced problems our students can study in these and other courses. Examples using the CAD (computer aided design) module can allow realistic simulations of specific organs such as the heart or kidney or even the entire human body, and this coupled with other modules such as that for heat transfer will allow our biomedical engineering students to simulate transport processes in great detail. The students will also develop experience solving realistic engineering problems, such as the screening and optimization of hollow-fiber membrane dialyzers, blood oxygenators, etc., well beyond the simplified problems necessitated by the need for exact solutions. In addition, independent projects that our students conduct as part of Honors and Directed Individual Studies (BME/ECH 4906/4904) can also incorporate and extend these advanced modules for the analysis of their research, and successful implementations could be incorporated into regular courses. We received very positive feedback during our recent accreditation review on the incorporation of computational

3 tools into our curriculum, and the initiative developed here will greatly expand our efforts to modernize our undergraduate and graduate courses. With the success of our efforts, such applications may be expanded to other engineering and science departments. It should be emphasized that the commercial software was developed to solve these engineering problems, but faculty and graduate time is needed to adapt and develop the specific applications for educational purposes, particularly for undergraduate students. We are not seeking to only teach the students to use a commercial code, but to integrate the numerical problem solving tool with the conceptual and educational aspects of the given courses. Project Impact on Instruction The Department of Chemical and Biomedical Engineering currently has 125 declared undergraduate majors (this number generally includes only upper division students since freshmen and sophomores are not counted in the major until they fulfill pre-engineering requirements) and 31 graduate students. (All numbers include both FSU and FAMU students; approximately 84% and 88% of our undergraduate and graduate students, respectively, are students at Florida State University). All undergraduate students take the same core chemical engineering courses including (but not limited to) those indicated below and all graduate students (chemical and biomedical majors) take common transport and mathematics classes. The proposed computational tools will be utilized by all students in our department and can serve as a model for broader participation in the future by other engineering and science students. (Additional fees will be needed to expand the class kit license for other majors and that cost is not included in the present proposal.) ECH 3854 Chemical Engineering Computations. (average enrolment 45) This is a core junior level course that introduces computational solution tools for algebraic and ordinary differential equations of importance in chemical and biomedical engineering, with particular emphasis on use of the software MATLAB. We will develop modules in COMSOL that solve simple one-dimensional models in heat conduction and mass transfer that can be compared to exact solutions, and numerical solutions using MATLAB. ECH 4267 Advanced Transport Phenomena. (average enrolment 45) This is a core junior level course that covers the partial differential equations necessary to analyze the flow of matter, energy, and momentum. This is the core class that currently uses the basic program in COMSOL Multiphyics. The addition of the modules for heat transfer, computational fluids, and the materials library, will dramatically increase the usefulness of this software tool for solving advanced engineering problems. The chemical process industries have traditionally relied on conventional techniques, such as distillation and solvent extraction for separations. However, the demands of high-purity specialty chemical and biological products and the need to reduce or eliminate waste by-products has increased interest in new reactor technologies and separation processes such as liquid chromatography, electrophoresis and membrane separations. We plan to develop COMSOL modules for chromatography and membrane separations for this course. The membrane separation simulations will also help the students in their analysis of a related lab experiment in ECH 4404L. ECH 4504 Chemical Engineering Kinetics and Reactor Design. (average enrolment 45) This is a core senior level course that deals with the analysis of chemical reactions and the design

4 of chemical reactors. The COMSOL module in chemical reaction engineering will allow the students to learn and study the effects of combined fluid flow and heat and mass transfer on the chemical reaction and reactor processes. Due to the requirements for obtaining analytical or closed-form solutions, most reactor models studied in this course are for well-defined flows: plug-flow and perfectly mixed. We will develop COMSOL modules for non-ideal reactor systems, as well as for a microreactor, to demonstrate the greatly improved selectivities that can be achieved through careful control of temperature and precise mixing of reactants. ECH 4604/4615 Chemical Process Design I & II. (average enrolment 45) These courses seeks to bring together many of the concepts learned in the previous engineering courses into a capstone design sequence that requires advanced systems design. Students currently use a commercial design package, ASPEN, that facilities realistic overall process design. However, analysis of individual systems, such as the chemical reactor or the separation process, can be significantly enhanced with the COMSOL modules under consideration here. While ASPEN is not linked to COMSOL, the results from COMSOL simulations of specific units can be incorporated within the overall design instruction. The modules for chromatography and nonideal reactors developed in the earlier courses will be used to expand the range of design projects that will be offered in this course to areas such as pharmaceutical and biomedical applications such as the production of monoclonal antibodies. BME 4403C& 4404C Biomedical Engineering: Quantitative Anatomy and Systems Physiology. (average enrolment 15) This course introduces the applications of engineering analysis in the context of human anatomy and physiology. This is a required course for students in the biomedical engineering major option. Incorporation of the computational fluids and heat transfer modules will dramatically advance the level of engineering analysis that can be attained in this course. ECH 5261 Advanced Chemical Engineering Transport Phenomena and ECH 5840 Advanced Chemical Engineering Mathematics. (average enrolment 10). These graduate level required chemical and biomedical engineering courses currently incorporate the basic COMSOL Multiphysics software. The course can be significantly improved by inclusion of the modules, particularly the computational fluids, heat transfer, materials property, and chemical reaction engineering. EXAMPLE: Module for lab-on-a-chip device. Lab-on-a-chip devices are in widespread development for pharmaceutical and biomedical applications including controlled drug delivery, cell separations, and pathogen detection. These devices are characterized by complex geometries due to the need to minimize the overall device dimensions, and significant interactions between applied electric potentials, fluid flow, wall surface properties, and particle transport. COMSOL is well suited to model these kinds of devices. As a way to introduce our undergraduate students to some of the issues involved in these devices we will develop a module for a device shown schematically below.

5 COMSOL will be used to model the electro-osmotic flow in the microchannel under an applied potential field and to study how the electrophoretic transport of the particles can be controlled through the design of the geometry, applied potentials, and surface modifications. Project Plan We are planning a one year implementation of this project in order to provide sufficient time to develop and incorporate new applications and to assess the first round of course offerings. During the Fall 2011 and Spring terms 2012, the project team will incorporate specific problems and examples within the courses listed above. During this time, Drs. Chella and Locke will work with faculty who teach each of these courses to prepare sets of examples to be used in instruction and homework assignments. Our aim is to develop sets of up to 5 key examples to be used by instructors to present in class and other exercises to be used for student homework and assignments for each of the courses listed above. For example, we will develop several heat transfer and fluid flow examples related to human physiology to be used in BME 4403C and 4404C. We will also build upon the examples already available in the COMSOL modules to be purchased. Some of these examples are quite advanced and we will need to prepare introductory materials so that they can be taught to students. We willl work with the instructors of each of these classes to ensure that the examples are appropriate to the given materials. We will conduct a training course and workshop, with the help of COMSOL, to prepare all appropriate instructors and teaching assistants in the use of COMSOL and the application off the various examples. The examples and applications of the software will be incorporated into the classes during the academicc year and a workshop will be held at the end of the spring 2012 semester to assess the outcome of the applications. We will incorporate some off this assessment within our annual self-assessment process and will include questions on our exit senior survey to provide feedback from students. Relationship of this project to other university activities Many other departments and degree programs at Florida State University require students to have the capability to solve advanced problems involving partial differential equations using computational tools. For example, mechanical, civil, andd electrical engineers as well as physicists and atmospheric and earth scientists deal with similar types of equations for diffusion, fluid flow, and heat transfer. Our successful incorporation of these tools into our curriculum could provide inspiration for other programs to include such analysiss and could develop into a broader university initiative that might provide great access of the tools to many students. We are seeking funds only for our current 30 seat class license kit and thus, such broader efforts will require collaboration among departments and colleges too assemble the required funding. (Note that the current 30 seat license kit should not be a problem for our larger classes of up to 45 students, since the restriction is for 30 simultaneous users on the College of Engineering computer system; alll students will not be using the software at the same time and this restriction

6 has not presented a problem for our current undergraduate transport class which has been larger than 30.) Cost of ongoing support The Department of Chemical and Biomedical Engineering currently pays for the annual license fee for the basic COMSOL Multiphysics program for a 30 seat classroom kit using student lab fees. The additional cost to keep the subscription active for the modules to be purchased on this grant is 15% of the current price of the license, approximately $1700 at current costs. The Department can cover this cost from our operating expense budget, but will consider developing laboratory fees to defray some of these costs for long term sustainable operation. Description of the project team Dr. Bruce R. Locke, Professor and Department Chair Dr. Locke has 21 years of teaching experience of graduate and undergraduate courses in chemical engineering. He has taught all (graduate and undergraduate) transport phenomena and reaction engineering classes. He will coordinate the project and work with the other faculty members (including those specifically listed here) on incorporation of the COMSOL modules and applications into all appropriate departmental classes. He will also suggest problems and applications that can be developed. Dr. Ravi Chella, Associate Professor and Chair of Department Undergraduate Committee Dr. Chella has 24 years of teaching experience of graduate and undergraduate courses in chemical engineering. He has taught all transport phenomena (graduate and undergraduate), design (undergraduate), computations (undergraduate), and mathematics courses (graduate and undergraduate). He has developed many of the core undergraduate chemical engineering courses, including preparing the syllabi to be used by the rest of the departmental faculty members, and as Undergraduate Committee Chair has insured implementation and quality control of the core undergraduate curriculum (including as related to annual self-assessment and accreditation). He will develop applications of COMSOL for the design, computations, and reaction engineering classes and will work with several other department faculty (Dr. Grant, Dr. Ma, Dr. Guan) on incorporation of COMSOL applications into biomedical engineering classes. (One month of summer salary requested to work on this project.) Graduate students One, advanced PhD chemical and biomedical engineering, graduate student, to be determined, will work with Dr. Chella, as well as other faculty members to incorporate the COMSOL tools into the classes. (One year of support for a graduate student is requested.)

7 Budget Justification Salary Salary for one graduate teaching assistant for one year each is provided for the implementation of the software into the courses. The graduate assistant will work with Dr. Chella as well as other departmental faculty to implement the software within the courses indicated. It will not be possible to implement this software without these additional resources. Software Licenses We have obtained the most recent costs for the academic class kit licenses for the COMSOL, Multiphysics modules (7 listed) and these are included in the budget sheet. Departmental Cost Share The Department of Chemical and Biomedical Engineering will provide cost share to this proposal through the purchase of three of the modules (CAD import, chemical reaction engineering, and heat transfer) for approximately $4485.

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