Molecular-scale engineered systems

Once the synthetic methodologies were developed, the research efforts were focused on the preparation of photoactive systems where fullerenes had already shown potential applicability, such as organic photovoltaic materials. In these molecular-scale engineered systems, a fullerene electron acceptor contained in one submolecular fragment is coupled with an electron donor contained in the opposite component. Zinc porphyrins were thus coupled to in many different architectures such as, for instance, in that shown in Scheme 9.11, where the ZnP was appended to... 

Engineered nanoparticles can be prepared in two ways top-down by breaking apart conventional bulk substances, or bottom-up by building up structures from the molecular scale. There also is a growing trend to combine the top-down and bottom-up approaches to produce more sophisticated nanoparticle systems (Horn and Rieger, 2001). 

Photoswitchable materials could be important components in molecular-scale electronic devices and several new systems have been reported. There have been other investigations of phototropic systems in which light is used to drive a reversible conformational change " or, in the case of liquid crystals, a phase transformation. Such photosystems are of interest for the engineering of microscopic photoactive devices but the subject is still in its infancy and practical devices remain elusive. Much more subtle is the use of light to trigger a change in... 

The main objective of this work is to discuss recent developments in molecular simulation, multiscale simulation and multiscale systems engineering, and how these developments enable the targeted design of processes and products at the molecular scale. The control of events at the molecular scale is critical to product quality in many new applications in medicine, computers and manufacturing. 

On the other hand, well engineered manufacturing operations depend on the availability of manipulated variables for real-time feedback control. These variables usually operate at macroscopic length scales (e.g. the power to heat lamps above a wafer, the fractional opening of valves on flows into and out of a chemical reactor, the applied potential across electrodes in an electrochemical process). The combination of a need for product quality at the molecular scale with the economic necessity that feedback control systems utilize macroscopic manipulated variables motivates the creation of methods for the simulation, design and control of multiscale systems. 

More recently, techniques have been developed for utilizing multiscale simulation models to perform systems engineering tasks, such as parameter estimation, optimization and control (e.g. see reviews by [9, 10] and [11], and references cited therein). This incorporation of models that couple molecular through macroscopic length scales within systems engineering tools enables a systematic approach to the simultaneous optimization of all of the length scales of the process. 

Professor Rabitz s research interests lie at the interface of chemistry, physics and engineering, with principal areas of focus including molecular dynamics, biophysical chemistry, chemical kinetics and optical interactions with matter. An overriding theme throughout his research is the emphasis on molecular scale systems analysis. Professor Rabitz has over 635 publications in the general area of chemical physics. He has been pursuing research in the control of quantum systems since 1986. 

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