| Product Name: |
Molecular Dynamics |
| Level: |
Third Year Tertiary |
| Platform: |
Macintosh® |
| Supplied Information: |
Molecular Dynamics - Potential energy surfaces and reaction dynamics are standard topics in undergraduate physical chemistry courses. Examining chemical reactions in terms of atomic-level collisions is important in general chemistry courses as well. From an educational standpoint, a major consideration in studying atomic-level collisions is the visualization process that is required. It is common to find in chemistry textbooks static, cartoon-like drawings of colliding atoms and molcules. A much more effective representation of atomic-level collisions involves a dynamic animation of events. |
| Possible Use: |
This product is suitable for Third Year Tertiary courses for use by students working under instruction. |
| Price: |
$70 US |
| Developer/s: |
H.D.Kutz, J.H.Copeland & G.T.Mathai, University of Tennessee |
| Review: |
JCE: Software, volume IV, series C, number 2 (1992) consists of three programs: Acid-Base Package; Reaction Dynamics; and Molecular Dynamics. Molecular Dynamics allows the student to play with the F+H2 reaction (linear configuration only). It is possible to explore the potential surface by viewing it as a 3-dimension surface, or contour plot - in bond-length or mass-weighted coordinates. The program is excellent in this regard. The manual states it is possible to run trajectory simulations (an option in this program) on a Mac Plus, but when tested on a Mac LC III, simulations of the reaction ran extremely slowly. I would recommend the much faster Reaction Dynamics program for this purpose. This program is more of a self-contained CAI tutorial than the other two packages. There is a brief statement of learning objectives, but no self-assessment. Overall, I would recommend this package for use in 3rd and 4th year classes on reaction dynamics (kinetics).
General summary: The three programs have excellent documentation, with references to the literature for further reading. The programs should be seen as tools, rather than self-contained packages. In my classes, I have written a detailed set of instructions for students to follow in order to meet specified learning objectives (students were not given copies of the manual), and I would recommend that other lecturers do likewise. Think of these packages as pieces of laboratory equipment - pretty much useless for the average student, until (s)he is told what to do with it! I would recommend buying this package for use in senior Physical Chemistry classes. I have used the Molecular Dynamics program for students to see the 3-dimensional shape of potential surfaces, their features and the relationship between a surface and its contour diagram. The Reaction Dynamics program is then used to run trajectories for the same (and other reactions). A note of caution is that the locations of the reactant channel and product channel on the horizontal and vertical axes in the two programs are interchanged. The Acid-Base Package should be viewed as a freebie. |
|
Dr Kieran F Lim |
| |
| Supplier: |
JCE Software,
University of Wisconsin-Madison,
Madison, WI 53 706-1396, USA |
|
JCESOFT@MACC.WISC.EDU |
|
http://jchemed.chem.wisc.edu/JCESoft/ |
| Date Record Last Modified: |
23/6/97 |
