Molecular Dynamics Modeling
Welcome to CSI 786
Instructor:
Estela Blaisten-Barojas
SPRING 2008
The course is part of the
Computational
Materials and Chemical Science and of the Computational
Physics
components of the doctoral program in Computational Sciences and
Informatics and might be considered one of the core computational courses.
The course may also be taken as part of the Computational Science Master and as
elective in both the Master in Physics
and Astronomy, and the Master in Chemistry.
Theme of the course: Molecular Dynamics Simulation
Molecular dynamics methods are now orthodox means for simulating
molecular-scale models of matter. The methods were originally devised in the 1950's,
began to receive widespread attention in the mid-1970's, and are today
a fundamental scientific approach to design new bulk materials, surfaces,
finite aggregates, and interfases.
Molecular dynamics methods solve numerically the N-body problem of classical mechanics.
Its importance shows when studying how atoms self-assemble into ordered
or disordered solid materials, how molecules in solution self-assemble into structures such as
micelles, how fluid around an object produces a turbulent wake, how a local
disturbance on a few molecules propagates throughout a system in the condensed
phases, among other important natural phenomena.
This server will expand as the semester progresses.
Textbooks and Course Materials
The textbook for this course is:
Molecular Dynamics Simulation
, by J. M. Haile, John Wiley, 1992.
A suplemental textbook (not required) is:
Understanding Molecular
Simulation, by Daan Frenkel and Berend Smit, Academic Press 1996.
Other relevant material will be taken from:
The grade for this class will be based on your performance on your semester
project,
and your class presentations on the material and examples based on the textbook.
You will choose the subject of the research project (to my approval concerning its
feasibility). The final project will undergo two stages. In the first a
"hand-in" draft will be produced, for reviewing by two referees: one of your
classmates and myself. The second stage will consist of a final written project
report and a final presentation in the form of a scientific conference oral
paper.
Estela Blaisten-Barojas, blaisten-at-gmu.edu