We are soliciting proposals for molecular simulation modules to be developed with support from a CCLI grant from the National Science Foundation.
The aim of a molecular-simulation module is to provide a microscopic perspective on macroscopic phenomena with the purpose of improving the instruction of topics often encountered in engineering and science curricula. The teaching of thermodynamics, transport, materials and other courses often requires students to develop familiarity and understanding of macroscale phenomena that might be more intuitively understood by considering their origins in molecular-scale behaviors. This connection is difficulty to make formally, but with judicious use of molecular simulation such intuition might be gained. With simulation the students may interact with and observe molecular phenomena and conduct “measurements” that can then be interpreted with the macroscopic tools taught in their classes.
We think that the best source of ideas for such modules would come from the community of engineers and scientists who are engaged in research and education. The problem is that this group often lacks the skills or interest needed to develop a robust, user-friendly, and pedagogically sound molecular simulation module. Our solution to this problem is to team with these parties to do the development needed to design, produce, and assess the module in the classroom. You provide the idea and background information and with your guidance we develop the module.
Thus we are requesting proposals from the engineering and science community for ideas and assistance in developing new molecular simulation modules. Our NSF CCLI grant is structured to permit us to award up to $5000 for the support of the efforts of such “module consultants” whose proposals are selected for development. These funds are paid directly to the consultant, as a fee, and are not awarded the consultant's institution (unless so requested).
Definition of a module
A module comprises an interactive, graphically oriented molecular simulation, and supporting material to help instructor and student to use module. This material includes
- Introduction, describing physical ideas
- Background, containing technical information
- Examples, with step-by-step instructions on use of simulation
- Problems, relevant to module for assignment by instructor
- Instructor Material, describing particular points or caveats
- Assessment Material, to be completed by student and/or instructor for use in formative and summative evaluations
- Simulation Instructions, giving details on how to set up and run simulation in various ways, with source code to permit modification
The interactive molecular simulation will be developed by personnel at the University at Buffalo, while development of the supporting material is the responsibility of the module consultant.
Some (incomplete) examples may be found at the etomica module page
Module-consultant responsibilities
The module consultants are expected to commit to the following tasks.
- Generate general idea for the module (via a proposal)
- Specify all aspects of the simulation (in consultation with simulation developers, as needed)
- Identify
- Molecular model
- Model parameters
- Simulation algorithm
- Accessible ranges of user-adjustable parameters
- Values of other parameters
- Specify general layout of graphical interface
- Identify of data to be recorded to file
- Prepare all supporting materials (excluding general assessment material and general simulation instructions)
- Prepare assessment material specific to the module (in consultation with a pedagogy expert who is funded by the CCLI grant)
- Use and assess simulation module in a course setting, and report results
Module development activities should be completed within the six months following the proposal selection, and assessment activities will take place in the six months following the completion of module development.
Suggested themes
We are accepting proposals on any topic that is suitable to the general aims of providing microscopic insight on macroscopic behavior. To fix ideas however, we encourage proposals that address one of the following topics.
- the idea of entropy, considering its microscopic origins and how they connect to its thermodynamic definition in terms of heat
- the meaning of fugacity, or chemical potential
- the way unique behaviors of polymers can be attributed to their chain structure
- demonstartion that chemical potential, and not necessarily concentration, is the driving force for mass transfer
- the molecular origins of viscosity, considering both Newtonian and non-Newtonian behaviors
- the importance of hydrophobicity in determining protein tertiary structure
Content of proposal
The module proposal should address all of the following questions.
- What physical phenomenon is demonstrated, and why is it important?
- Why is this a suitable topic for instruction using simulation?
- What are the general features of the model and algorithm to be used?
- What will be the activity performed by the student using the module?
- What data will be measured, and what quantitative analyses can be performed?
- Who will be impacted by the module? What group of students does it target?
- How will we know that the module has succeeded in improving student understanding?
There is no page limit on proposals, but we do not expect them to be lengthy. Five pages is likely to be sufficient. Proposals should include be accompanied by a brief biographical sketch of the PI.
Selection criteria
Modules will be selected for development by a committee of CACHE trustees in consultation with an expert on science and engineering pedagogy. Specific criteria to be considered include the following.
- Extent that proposal addresses the questions above
- Feasibility of producing a molecular simulation as described
- Novelty of proposed module
- Topic area covered by module
- Number and diversity of students and institutions affected by modules, and impact on under-represented groups
Up to two modules will be selected for development in any solicitation period.
Eligibility
Module proposals will be accepted from anyone having teaching responsibilities at the undergraduate or graduate level in engineering or science. A single person may submit up to three separate module proposals.
Submission instructions and deadline
Submissions may be made in the form of a Word- or PDF-formatted file. The file should be submitted via email to etomica-modules@eng.buffalo.edu. A Word-formatted proposal template may be found here. All submissions will be acknowledged.
Solicitations for this round of modules will be accepted until December 15, 2007. A new solicitation will begin at that time, with a deadline in June 2008.
This module-development project is an activity of the CACHE Corporation.
