This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included.

Learning outcomes:

Get familiar with SIESTA tool and activation energy calculation for chemical reaction.

Activities:

Chemical reaction between H₂ and O₂ forms H₂O.

Estimate:

• Energy cost to break a H-H bond – Contribution to activation energy

• Binding energy for HO-H bond

Researchers should cite this work as follows:

• Lan Li (2017), "Computer Modeling Module: Chemical Reaction Simulation using SIESTA," https://nanohub.org/resources/27120.

  BibTex | EndNote

1. atomistic modeling and simulation
2. chemical recations
3. chemistry
4. computational materials science
5. density functional theory (DFT)
6. hydrogen bonds
7. materials science
8. MIT Atomic-Scale Modeling Toolkit
9. NCN Group - Materials Science
10. SIESTA
11. simulation-based learning
12. tool:siesta