Aditya Agarwal

Guiding Professor and University

Alan J. H. McGaughey, Carnegie Mellon University

Project Title

Thermal Conductivity Simulation Error Management

Field

Nanoscale Transport Phenomena

How did you reach out to the prof?

Cold mailing, got email address from university webpage

How did you prepare for your first meeting with the prof? What previous knowledge was required?

No previous knowledge was required and first meet was just an informal talk, introduction, can say.

What was the research topic? How did you arrive at it? (did the prof give it/did you explore & find it yourself)

Quantifying errors in the Green-Kubo method for thermal conductivity calculations of solid argon at 70K. I found it myself after I was given data from the lab pertaining to remote conditions.

What was the duration of the project?

May 2024- July 2024

What was the work done by you as part of the project? Who were the other stakeholders involved?

•Determined optimal correlation time and total simulation time to manage integration error and fluctuations • Employed a random walk analogy to identify noise and enhance thermal conductivity measurements I was assisted my professor and a post doc during the project.

What was the mentorship style like and how often did you meet with the professor?

Weekly meetings, no hard deadlines

How was the overall experience? (Key learnings & Challenges)

Since the topic was relatively new, it became quite difficult in the start to cope up with new concepts and LAMMPS software related to molecular dynamics. It really required very deep understanding of the topic without which you won’t be able to operate LAMMPS and create scripts of your use.

Future plans following this project? No plans to extend this project as of now.