Research Summaries

Back Atomistic Simulations of Clusters for Energetic Materials

Fiscal Year 2014
Division Graduate School of Engineering & Applied Science
Department Physics
Investigator(s) Hooper, Joseph P.
Sponsor Office of Naval Research (Navy)
Summary The goal of this program is to explore possible novel energy release mechanisms associated with atomic scale clusters. In FY13 we performed a large study on the reactivity of aluminum-cyclopentadienyl systems interacting with oxygen. We observed minimal chemical reaction between 02 and these ligands; rather, oxygen molecules diffuse through the ligand shell, split into atomic oxygen at the aluminum core, and form a structure similar to an Al203 cluster. The bulkiness of the ligand plays a significant role in delaying this process. In FY14 we propose to build upon this work by studying two key issues. First, we plan to examine a range of other bulkier ligands (such as N(SiMe3)2) to determine if this reaction mechanism is quite general, and estimate how stable isolated clusters could be made if functionalized with very large ligand groups. Second, we want to address the question of why, experimentally, it is challenging to place alternate ligands on these clusters. Only a small number of ligands appear to allow the disproportionation reaction that allows the clusters to crystallize into the solid state. The reason for this is not known, and we propose to study the basic bonding and initial chemical reaction steps associated with building these clusters.
Keywords
Publications Publications, theses (not shown) and data repositories will be added to the portal record when information is available in FAIRS and brought back to the portal
Data Publications, theses (not shown) and data repositories will be added to the portal record when information is available in FAIRS and brought back to the portal