Award Abstract #0102848
NER: Toward Efficient Design Tools for Molecular Machines: Theoretical Investigations of Nanosystems

NSF Org:	CBET Division of Chemical, Bioengineering, Environmental, and Transport Systems
Initial Amendment Date:	June 7, 2001
Latest Amendment Date:	November 14, 2002
Award Number:	0102848
Award Instrument:	Standard Grant
Program Manager:	Leon Esterowitz CBET Division of Chemical, Bioengineering, Environmental, and Transport Systems ENG Directorate for Engineering
Start Date:	June 15, 2001
Expires:	May 31, 2003 (Estimated)
Awarded Amount to Date:	$98177
Investigator(s):	Karl Sohlberg sohlbergk@drexel.edu (Principal Investigator)
Sponsor:	Drexel University 3201 Arch Street Philadelphia, PA 19104 215/895-5849
NSF Program(s):	BIOMEDICAL ENGINEERING
Field Application(s):	0203000 Health
Program Reference Code(s):	OTHR, 9231, 1676, 0000
Program Element Code(s):	5345

ABSTRACT

0102848

Sohlberg

This proposal was received in response to NSE, NSF-0019. Nanotechnology promises engineered devices constructed from just one or a few molecules. Applications are envisioned in medicine, molecular scale electronics, and information gathering for defense, space science, and other extreme environments. Molecular turbines pumping streams of gas one molecule at a time, minuscule valves delivering drugs with unprecedented site and dose specificity, pinhead scale computer disks storing libraries of information, and extremely sensitive artificial olfaction for contraband detection, are all theoretically possible, but first these devices must be designed. The ultimate goal of the program is to develop design engineering tools - "recipes" for nano-devices by design, while simultaneously training tomorrow's engineers and scientists in their development and application. In the case of macroscopic machines, the starting point for the development of engineering models is well known: the Newtonian laws of mechanics and the Maxwellian laws of electricity and magnetism. For molecular systems the starting point is quantum mechanics. Nano-systems exist at the transition/interface between molecular systems, which are dominated by quantum phenomena, and macroscopic systems where matter is essentially continuous and classical physics provides the best description. Modeling this hinterland between the classical and the quantum means incorporating features of both classical and quantum mechanics. Here a program of study is proposed combining semiclassical methods to accurately incorporate classical-quantum correspondence into the description of molecular device mechanics and dynamics, with semiempirical quantum mechanics for efficient structure calculations on these systems. Undergraduate and postdoctoral research assistants will carry out complementary components. Undergraduates will build skills with commercial software for electronic structure calculations while modeling molecular recognition and self-assembly. A postdoctoral research assistant will be involved in the fusion of these methods with the methods of semiclassical mechanics for nano-systems.

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