Project Info

Molecular Dynamics Simulations with 2D Materials

Joseph Samaniuk

Project Goals and Description:

Graphene, hexagonal boron-nitride, and molybdenum disulfide are compounds that form as platelets that are a single molecule thick, but relatively large (many microns) lengthwise. In that way they are "2D" particles that can be stacked together, or assembled lengthwise to form transparent films with properties like high conductivity, or high resistivity that can lead to less expensive films for optoelectronic devices such as photovoltaic panels. Investigating how these particles interact together to form film structures can be investigated experimentally, or with computer simulations. We have ongoing experiments in our laboratory looking at assembling such particles at fluid-fluid interfaces, and we need additional help to support ongoing molecular dynamics simulations of these materials.

More Information:

Grand Challenge: Make solar energy economical.
Recent journal publication: Research homepage:

Primary Contacts:

Joseph Samaniuk,

Student Preparation


No prior knowledge of the area or knowledge of simulations is needed, but the student must be interested in learning to perform computer simulations, and they must be willing to work with senior-level undergraduate students and graduate students who have already prepared many of the tools that will be used. They must also be self motivated since simulations will generally prepared and submitted by them once they are trained. No other background information is necessary to begin the project.




Techniques associated with performing computer simulations, and an understanding of 2D material interactions at interfaces.


The student will attend our weekly laboratory group meetings, and also meet with at least one of the graduate students on a weekly basis. Initially the student will meet at least bi-weekly with one of the undergraduates currently on the project.


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