Faculty and Student Teams Program

Project Descriptions

Sandia National Laboratories
Computer simulations in nanoscience, materials chemistry, and materials physics

Requesting applications from science or engineering faculty members at institutions serving students underrepresented in science, engineering, mathematics and technology, to carry out computer simulations of materials relevant in nanoscience, materials chemistry, and materials physics.

Project Description

This project involves computational approaches to understand the properties of materials at the nanoscale. We are particularly interested in the following 3 closely-related areas:

(1) Electronic properties of carbon nanotubes: We are investigating the interaction between molecules with carbon nanotubes and their effect on electrical conductance (for more details, see http://dx.doi.org/10.1021/nl8032922 ). Additional work in this project would involve running computer simulations to further understand these unique nanoscale systems.

(2) Electronic properties of semiconducting polymers: We are interested in predicting electron transfer in extended polymers (for related work published by us, see http://dx.doi.org/10.1063/1.3025924 ). This project is done in close collaboration with materials chemists who synthesize polymers based on our calculations. Work in this project would involve carrying out computer simulations to predict new conducting polymers.

(3) Electron scattering on molecules: We are investigating the effect of energetic electron impact on molecules and materials. In particular, we are interested in developing computational approaches to predict radiation damage at the molecular level.  Work in this project would involve writing computer programs to support existing codes.

Both Tasks 1 and 2 have components which can readily be published in scientific journals during the summer. The students and faculty would be most heavily involved with Tasks 1 and 2 and will learn how to run computer programs to predict properties of materials. No programming experience is required for these 2 tasks, but they should be comfortable and familiar with using computers. There is also an opportunity to do some experimental work in Task 2 if the student has interest.  Task 3 requires some programming experience, but is entirely optional.

Applicants’ Responsibilities and Relationship to Project

Faculty will provide mentorship and advising support to students during the summer research activities. Because of the computational nature of the project, the faculty member can continue working on these projects after the summer. Further collaboration on related projects may be indentified as the applicants gain experience.

Qualifications of Ideal Candidate

Faculty: Ph.D. in either chemistry, physics, materials science, or engineering. Works well in a collaborative environment with students and other researchers. Good written skills are desired since we intend to publish our findings in peer-reviewed scientific journals.

Student (2 preferred): Working towards a degree in science with an interest in computer simulation work. Works well in a collaborative environment with students and other researchers. Good written skills are desired since we intend to publish our findings in peer-reviewed scientific journals.