Molecular Dynamics of ion transport in nanoporous graphene membranes

Nanoporous graphene membranes have been proposed as a filter medium for ion-specific desalination or purification of water. What we don't know is how selective these membranes are for various ionic species, and how well they work for separating ions.  Under the guidance of a graduate student, researchers will simulate aqueous monovalent and divalent salt solutions using non-equilibrium molecular dynamics simulations in OpenMD. They will drive ion flow using a new scaled particle flux (SPF) reverse non-equilibrium molecular dynamics  (RNEMD) method. 

Name of research group, project, or lab
Gezelter lab
Website
https://gezelterlab.org
Why join this research group or lab?

We're a theoretical / computational chemistry group which develops new methods and new software to get computers to understand chemistry.  Student researchers gain a deep understanding of programming (C++ and python) and simulation techniques. 

Logistics Information:
Project categories
Chemistry and Biochemistry
Student ranks applicable
Junior
Senior
Student qualifications

Students should have seen some physical chemistry, basic physics, at least two semesters of calculus.  No prior programming experience is required, but it is helpful.

Hours per week
1 credit / 3-6 hours
2 credits / 6-12 hours
3 credits / 12+ hours
Compensation
Research for Credit
Number of openings
2
Techniques learned

Data analysis techniques, code management via git, C++ / Python programming.

Project start
08/21/2024
Contact Information:
Mentor
Dan Gezelter
gezelter@nd.edu
Name of project director or principal investigator
Dan Gezelter
Email address of project director or principal investigator
gezelter@nd.edu
2 sp. | 3 appl.
Hours per week
1 credit / 3-6 hours (+2)
1 credit / 3-6 hours2 credits / 6-12 hours3 credits / 12+ hours
Project categories
Chemistry and Biochemistry