Computational Modeling of Materials and Molecules
EID 444 / ChE 444, Spring 2025A hands-on, project-based course that equips the students with the modern practices of molecular simulations in the context of engineering systems. Molecular simulations utilize physical laws governing the microscopic motions of molecules to understand the origins of their macroscopic behaviors. We will learn how to simulate a variety of physical processes that would otherwise be hard to directly observe through experiments. The course will cover: the history of computer and molecular simulations; use of contemporary open-source molecular simulation packages; analysis and measurement of simulation data; and effective visualization of simulations (like the one on this page!)
Prerequisites:
One computer programming course (CS 102 or ECE 160)
One physical chemistry course (Ch 160 or Ch 161 or ESC 330)
... and proficiency in python would be helpful!
Credits: 3.0
Meeting Hours: Monday 4-6 PM and Wednesday 4-5 PM (new times)
Instructor:
Abhishek Sharma (abhishek.sharma@cooper.edu)
Assistant Professor, Chemical Engineering
metalab.cooper.edu
Simulation by Ubaidullah Hassan ChE’25