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Abstract: The multiphysics simulation package amount and type of computing in the
COMSOL was incorporated into a course in undergraduate chemical engineering curriculum
mathematical modeling for chemical engineers. are ongoing matters of interest [1]. It is essential
This led to three questions: Are we giving the that students should not lose sight of the physical
students the appropriate background to use the and chemical phenomena being modeled, the
software? Are we effectively teaching students assumptions behind the mathematical models
how to use COMSOL? Are we teaching the used, or the need to verify and validate the
students to be informed and critical users of computational methods applied to the problem
computer packages? Our implementation for the [2]. Similar concerns have been raised regarding
first year of using COMSOL in the course is the use of process simulation software to carry
described, and assessment results based on out the extensive material and energy balances
examinations and student survey results are for a process design [3], and successful
presented and analyzed. The students appear to implementation of these advanced computer
be learning how to operate the COMSOL tools may require a re-focusing of course
program quite satisfactorily, but their skills in objectives and skills taught, and a re-structuring
setting up problems and in becoming of the course curriculum [4]. In addition, the
discriminating users of the technology are less tendency of students to accept computational
well developed and will motivate some changes results at face value must be guarded against, and
in the curriculum for the next offering. it is important to instill in students a healthy
skepticism of computer results and a willingness
Keywords: education, finite element method, to critically examine the results of their efforts
transport and reaction, applied mathematics. [5].
Our mathematical modeling course is
1. Introduction organized to follow the three steps enumerated
above, and in this contribution we report on our
Engineering students need to learn how to first use of COMSOL to allow students to apply
formulate mathematical models of physical the finite element method for step 2, the solution
situations, how to obtain useful solutions to the of the governing model equations. Previous
model equations, and how to correctly interpret offerings of the course had used either analytical
and present the results. For chemical engineers, solution methods or numerical finite difference
the second step in this sequence frequently methods implemented in Excel, which also had
involves the solution of ordinary or partial severe limitations. We also wished to use this
differential equations describing transport experience to inculcate good computing practices
phenomena and/or reacting systems. This has into the students – checking results for errors,
traditionally been accomplished by analytical critical assessment of results, model validation,
methods such as Laplace transforms or Fourier mesh verification – as well as some principles of
series expansion in eigenfunctions. While such approximation and discretization, especially
methods have their place, they are usually finite element methods and solution of linear
restricted to linear problems in simple systems of equations.
geometries, whereas chemical engineering
problems heavily involve nonlinear phenomena, 2. Course Implementation
in geometrically complex processing equipment.
We want to introduce our chemical The course is an advanced junior/senior level
engineering students to problem-solving with undergraduate elective, which also counts
modern engineering tools, such as COMSOL, towards fulfillment of our core course
applied to more realistic problems. The place, requirements. WPI has 7-week terms, which
means that undergraduate students carry three obtained via an end-of-course informal survey.
courses which meet at least 5 hours per week. Assessment of the degree to which the course
Students have typically had calculus through objectives were met was made by the survey, the
differential equations, but not linear algebra. in-lab midterm computer exam, and short
This includes some limited exposure to vectors, questions on the final exam.
but not to vector/tensor calculus. The problems
and examples in the course are drawn mainly 3.1 In-lab midterm computer exam
from the transport and reaction area, so students
are encouraged to take this course following the The students were given an hour in the computer
Fluids, Heat Transfer and Mass Transfer lab and asked to model the steady-state
sequence, but the Kinetics and Reactors course is distribution of concentration of a species
often taken concurrently. undergoing 1st-order reaction in a tank, shown in
Use of COMSOL in the course required Figure 1.
some background in mathematical topics that the
students had not all seen before. Classes were 30
explicitly provided for matrix manipulations and
vector and tensor calculus. The first third of the
course covered the derivation and set-up of C = 20 10
differential equation models for transport and
reaction in chemical engineering. We covered Open
C = 100
lumped models, boundary-value problems, boundary Wall
boundary conditions, elliptic PDEs (Laplace
10
equation), parabolic PDEs (heat/diffusion
equation), 1st-order (convection) PDEs and
Figure 1. Schematic of steady-state 2D diffusion-
briefly mentioned hyperbolic PDEs (wave reaction problem for in-lab midterm computer exam.
equation). Instruction in using the COMSOL
program took place in a computer lab and was The PDE governing this system was given as
based on a “watch and do” method [4] where the
instructor went through a demo problem, then
students tackled a worksheet problem on their
own with instructor help. Further practice was and the boundary conditions were as shown.
provided through homework exercises, and Students were given individual values of
partial assessment was achieved by an “in-lab” diffusivity D and reaction rate constant k. They
exam in which the students solved a problem were asked to write the equation in vector/tensor
similar to one of their homework assignments, notation, set up the equation in COMSOL and
under reasonable time constraints. Some limited solve using the initial mesh supplied by the
background theory in the Finite Element Method program, make a surface plot of the solution and
was provided in the form of lectures and superimpose contours of concentration c, check
handouts, which ran in parallel to the COMSOL the mass balance by computing the amounts of
lab sessions through the latter two-thirds of the the species entering and leaving the system, and
course. compare to the amount consumed by reaction,
Many of the in-class examples and and run a second calculation with changed mesh
homework problems were based on the text by settings to get an improved mass balance.
Finlayson [6], although students were not
required to purchase this book, as large parts of it 3.2 Final exam
cover use of Excel, Aspen Plus and MATLAB,
which are not part of the course, in addition to This one-hour exam consisted of eight short
FEMLAB (the earlier version of COMSOL). questions, made up of five questions directed
towards the students understanding of various
3. Assessment Methods “theoretical” aspects of using finite elements to
solve differential equations using COMSOL:
Student reactions to the course and expression of equations in vector-tensor notation,
particularly to the inclusion of COMSOL were the ideas behind weighted residual and Galerkin
methods, the weak form of a differential corresponding to different errors in setting up the
equation, system matrix assembly on an element- problem.
by-element basis for a 1D problem, matrix
factorization for a linear system of equations.
These were followed by three “concepts”
questions designed to see whether the students
understood the ideas of solution multiplicity,
user error in use of computer packages,
verification of computer methods, and validation
of mathematical models. Further details are
given below, under the Results and Discussion
section.
7. Acknowledgements