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Ridge National Laboratory Neutron Scattering Science Division Modeling and Visualization of Crystalline Structures from Single Crystal Neutron Diffraction Data Requesting applications from science or engineering faculty members at institutions serving students underrepresented in science, engineering, mathematics and technology to work on the following projects at Oak Ridge National Laboratory (ORNL). Project Description Neutron single crystal diffraction reveals in great detail the intricacies of molecular interaction in crystalline materials. Inter- and intra-molecular distances are probed and described which will pave the way to understanding the mechanisms that determine the functional pathways in materials. This project will examine ways to efficiently visualize single crystal neutron diffraction data of molecular compounds. The data will be collected at the Spallation Neutron Source on functional molecular compounds. Within the project we will build on the current basic tools to transforming event data into histograms in reciprocal space. Event data is a newly accessible data acquisition strategy. It allows flexible binning and visualization of reciprocal data space. It will take into account each individual neutron event and allow analyzing high resolution data in depth. The developed visualization tool will be specifically useful for exploring structure modulations of behavior derived by deviating from the overall structure. Those features display as large modulated intensity “streaks” in reciprocal space. Being able to visualize these features is the basis for extraction and quantitative interpretation. Laboratory Contact: Christina Hoffmann, Neutron Scattering Sciences Division, Lead Scientist TOPAZ, Single Crystal Diffractometer; hoffmanncm@ornl.gov Applicants’ Responsibilities and Relationship to Project Applicants will receive support under the Department of Energy Faculty Student Team Research Program (FaST) to work collaboratively with the project research team at the Laboratory for up to 10 weeks during the summer of 2010. The exact appointment period in the time frame of June to August will be scheduled by mutual agreement between the host divisions at Oak Ridge National Laboratory and the successful applicant. Faculty will be expected to identify two to three students from their campuses to participate in the FaST program. The faculty member will provide some mentorship to students during the summer research activities. The faculty and students must participate as a group and serve their appointments concurrently. It is expected that the faculty member and the students become an integral part of the research team working on this project and that opportunities for continued collaboration may be identified. Qualifications of Ideal Candidate Faculty should be teaching or have major research interests in mathematics, computational sciences, or computational chemistry. It is important to have a good understanding of neuron diffraction data and reciprocal space visualization. Students should know programming of java, python, c. Support and Financial Commitments The successful candidate will receive a stipend based on the academic salary, travel expenses to and from the Laboratory, and a housing allowance. Students recommended by the faculty member for participation in the program will receive a stipend of $425/week for each week at the Laboratory, plus a housing allowance, and reimbursement for transportation expenses to and from the ORNL. Funds are provided for this program from the US Department of Energy, Office of Science in partnership with the National Science Foundation, from ORNL, and from other sources.
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