CBE 5780
Transcript Abbreviation:
Molecular Dyn Sim
Course Description:
Molecular dynamics simulations, especially as used in chemical engineering and soft materials science, from a practical perspective. Prior undergraduate courses in thermodynamics or statistical mechanics are recommended.
Course Levels:
Undergraduate (1000-5000 level)
Graduate (5000-8000 level)
Designation:
Elective
General Education Course:
(N/A)
Cross-Listings:
(N/A)
Credit Hours (Minimum if “Range”selected):
3.00
Max Credit Hours:
3.00
Select if Repeatable:
Off
Maximum Repeatable Credits:
(N/A)
Total Completions Allowed:
(N/A)
Allow Multiple Enrollments in Term:
No
Course Length:
14 weeks (autumn or spring)
Off Campus:
Never
Campus Location:
Columbus
Instruction Modes:
In Person (75-100% campus; 0-24% online)
Prerequisites and Co-requisites:
Prereq: Jr standing or above in Engineering, Chemistry, or Physics; or Grad standing; or permission of instructor.
Electronically Enforced:
No
Exclusions:
(N/A)
Course Goals / Objectives:
After successful completion of the course students will:
? understand key statistical mechanical concepts relevant to molecular dynamics simulations
? understand key statistical mechanical concepts relevant to molecular dynamics simulations
?be able to log in and submit jobs to a supercomputer
?be able to set up, run, and analyze molecular dynamics simulations
?have a foundation of knowledge of molecular simulations for use in your research or for further study
Check if concurrence sought:
No
Contact Hours:
| Topic | LEC | REC out-of-class | REC in-class | Weekly LAB out-of-class | Weekly LAB in-class |
|---|---|---|---|---|---|
| Statistical mechanics overview | 4.0 | 0.0 | 0 | 0.0 | 0 |
| Molecular dynamics overview | 4.0 | 0.0 | 0 | 0.0 | 0 |
| Data, inputs and outputs | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Software: LAMMPS and VMD | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Analysis methods, scripting | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Energy, temperature, and pressure | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Equilibration, mean squared displacement | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Coarse graining and mapping to real units | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Structural properties and calculations: g(r), S(k) | 4.0 | 0.0 | 0 | 0.0 | 0 |
| Long-ranged interactions | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Dynamic properties and calculations | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Statistics, block averaging | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Dissipative particle dynamics | 3.0 | 0.0 | 0 | 0.0 | 0 |
| Total | 42 | 0 | 0 | 0 | 0 |
Grading Plan:
Letter Grade
Course Components:
Lecture
Grade Roster Component:
Lecture
Credit by Exam (EM):
No
Grades Breakdown:
| Aspect | Percent |
|---|---|
| No Grade Breakdown Entered. | |
Representative Textbooks and Other Course Materials:
| Title | Author | Year |
|---|---|---|
| Understanding Molecular Simulation: From Algorithms to Applications, 2nd Edition | Frenkel and Smit |
ABET-CAC Criterion 3 Outcomes:
(N/A)
ABET-ETAC Criterion 3 Outcomes:
(N/A)
ABET-EAC Criterion 3 Outcomes:
(N/A)
Embedded Literacies Info: