Introduction and Outline
Outline
In this chapter we'll build from our understanding of bonding and interatomic/intermolecular interactions to start to explore how to quantitatively describe what happens when a bond forms.
The outline is as follows:
- Section 4.3- Review of Force and Potential Energy: Most of you have encountered the relationship between force and potential energy - we'll review this concept. It will be used very frequently in this course.
- Section 4.4 - Modeling the Atomic Hypothesis with Interatomic Potentials: We conjecture that the atomic hypothesis is important. Here we'll try to see if we can come up with a useful mathematical (and subsequently computational) model that might allow us to explore bonding between two or more atoms.
- Section 4.5 - The Lennard-Jones (LJ) Potential: There are many ways to model the strength and character of an interaction between two atoms or molecules. here, we'll introduce the most famous and perhaps the most used: the Lennard-Jones Potential.
- Section 4.6- The LJ Potential in a Molecular Dynamics Simulation: Leveraging our NetLogo models, we'll see if we can incorporate the LJ interatomic potential to learn about
- Section 4.8 - Evaluating the LJ Potential: Every model has its strengths and weaknesses. We'll discuss some of the most pertinent ones here.
- Section 4.10 - Feedback and Comments: Please let us know what you think of the chapter by providing feedback in this section.
Ourcomes
- Construct and assess an interatomic potential based on understanding of the atomic hypothesis.
- Analyze interatomic energy curves to assess bond energies and bond lengths.
- Interrogate models utilizing interatomic potentials to observe materials phenomenon.