GOALI: Multiscale Simulations of the Surfactant Mediated Assembly of Magnetic Nanodots

Rensselaer Polytechnic Institute, Troy NY

Investigators

Abstract

Sanat K. Kumar Rensselaer Polytechnic Institute Azar Alizadeh General Electric Company "GOALI: Multiscale Simulations of the Surfactant Mediated Assembly of Magnetic Nano-dots" The principal investigator will develop highly integrated multiscale simulation tools to model the surfactant-mediated synthesis of magnetic nano-dots and their macroscopic assemblies. These nano-materials (nano-particles) are of particular interest to the industrial collaborators, General Electric, since they have potential use in several applications, e.g., computer memory, drug delivery, sensors and molecular imaging. The development of the multiscale simulation approach is essential for two reasons. First, these synthesis methods involve reactions and self-assembly which span a variety of length (and hence time) scales, from the molecular (A and fs) to the macroscopic (m and s). Second, since current synthesis routes were developed by empirical methods, predictive strategies for creating materials with desired structures are missing. This is, perhaps, the biggest bottleneck to the broad-based use of these novel materials. The research will aim to integrate a variety of simulation tools, going from quantum mechanics, to Monte Carlo and Molecular Dynamics to the mescoscopic in order to go from details of molecular architecture to the structure and prosperities of individual nanodots and then to their macroscopic assemblies. If successful, this research will directly aid in the development of new, generally applicable paradigms for synthesizing nanostructured materials which are relevant to a variety of interdisciplinary contexts that cross the boundaries of physics, chemistry, biology, and materials science. The project involves collaboration with General Electric who will focus on novel methodologies for the synthesis of monodispersed nano-particles. The particles consist of inorganic maghemite cores ad surfactant or carbon based coatings. The work could broadly impact the evolving area of nanomaterials since it constitutes the first systematic effort to delineate the underlying molecular facts which govern the nanoscale synthesis and assembly of these materials. Further, it is proposed to develop multiscale simulation tools to understand the macroscopic consequences of these nanoscale processes. The PI will interface with experiments, which will provide data against which the simulations will be initially validated. The simulations will ultimately provide a predictive means of understanding these complicated issues. Based on these ideas the PI will develop an interdisciplinary course at RPI on "Nanomaterials" (scheduled to be taught in Spring '04) and couple with the Junior Science Museum in Troy, NY to develop movies on nanomaterial for K-12 children.