This week, I practiced how to build different compounds  within Quantum ATK, submit them and extract the specific data that I need. I was mostly finding the mens square displacement which intern find the self diffusivity of the compounds I was working with. I did experience a hiccup when an essential function on Quantum ATK just disappeared . I had to first ask my mentor, who then had to call another person to come and look at it. They were able to fix it by editing this obscure line of text within the computer. As annoying as that was it made me want to learn more about the program that I’m using. For practice the week I put methane, oxygen, hydrogen, and carbon monoxide and if boxes and found the mean square displacement. From that data I find the liner regression of the data points and use they to did the self diffusion rate.  That done using this formula.

I looks complicated but we have already found the important stuff so all we have to do is divide by 6.Untitled This is a video of the methane molecules moving around in a 2.16*10^5 Armstrong cubed box. I’m now looking at the types of covalent organic frameworks and looking at the nodes and linker of them by combing though a huge data base of  over 1200 COFs and finding the most common ones.