NER: Microscopic Modeling of the Surfactant Mediated Reactive Assembly of Nanostructured Materials

Microscopic Modeling of the Surfactant Mediated

Reactive Assembly of Nanostructured Materials

Sanat K. Kumar

Department of Materials Science and Engineering and

Department of Chemical Engineering, Pennsylvania State

Univ., University Park, PA.

Evangelos Manias

Department of Materials Science and Engineering

Pennsylvania State Univ.

University Park, PA.

Executive Summary

We propose to develop highly integrated multiscale simulation tools to model the surfactant-mediated synthesis of nanomaterials. The proposed research will focus on a prototypical example of this methodology, the synthesis of ordered arrays of metal nanodots. The development of the proposed 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. As a first step towards providing a predictive understanding of these syntheses, in this NER we shall model molecules as catenated strings of structureless beads so as to examine (a) if multiscale methods can be developed to successfully span from local, nanoscopic length and time scales to the macroscopic and (b) more importantly, if these coarse grained models can qualitatively capture the essential physics in these situations and identify the rate limiting mechanisms in each synthetic method. If this exploratory research is successful, then, the long term goal will be to include the critical molecular-level details so as to gain quantitative insights into synthesis strategies. These 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.