NSF Org:	CBET Division of Chemical, Bioengineering, Environmental, and Transport Systems
Recipient:	UNIVERSITY OF SOUTHERN CALIFORNIA
Initial Amendment Date:	April 13, 1992
Latest Amendment Date:	July 12, 1993
Award Number:	9122529
Award Instrument:	Continuing Grant
Program Manager:	Robert M. Wellek CBET  Division of Chemical, Bioengineering, Environmental, and Transport Systems ENG  Directorate for Engineering
Start Date:	April 15, 1992
End Date:	March 31, 1995 (Estimated)
Total Intended Award Amount:	$89,000.00
Total Awarded Amount to Date:	$89,000.00
Funds Obligated to Date:	FY 1992 = $43,200.00 FY 1993 = $45,800.00
History of Investigator:	Muhammad Sahimi (Principal Investigator) moe@usc.edu Katherine Shing (Co-Principal Investigator)
Recipient Sponsored Research Office:	University of Southern California 3720 S FLOWER ST FL 3 LOS ANGELES CA  US  90033 (213)740-7762
Sponsor Congressional District:	34
Primary Place of Performance:	DATA NOT AVAILABLE
Primary Place of Performance Congressional District:
Unique Entity Identifier (UEI):	G88KLJR3KYT5
Parent UEI:
NSF Program(s):	INTERFAC PROCESSES & THERMODYN
Primary Program Source:	app-0193
Program Reference Code(s):
Program Element Code(s):	141400
Award Agency Code:	4900
Fund Agency Code:	4900
Assistance Listing Number(s):	47.041

ABSTRACT

Systematic Monte Carlo and Molecular Dynamics simulation studies for diffusion and sorption processes in pillared-clays will be conducted. Pillared clays are a new class of catalytic material chemically similar to, but morphologically very different from, zeolites. Zeolites have been the subject of extensive experimental and theoretical studies while studies on the pillared clays are primarily experimental. Compared to zeolites, pillared-clays have the advantage of having more structural flexibility, that is, by changing the height, size and distribution of the pillars the structure of the pillared-clay can be optimized for particular reaction and/or separation applications. As a result, in order to fully exploit this structural flexibility, it is important to understand the fundamental thermodynamic and transport properties and their dependence on the physicochemical characteristics of the pillared-clays, as well as those of the molecular species diffusing through the porous medium. This work will systematically examine the following: 1. Diffusion of 3-Dimensional molecules through pillared- clay of various size, height and distribution of pillars. 2. Diffusion with reversible and irreversible adsorption at low and high flow rates (or densities). 3. The variation of diffusion and sorption with inter- molecular and surface forces and with the shape, size and flexibility of the diffusing molecules. 4. Comparison of Monte Carlo and Molecular Dynamics results to establish the relationship between MC simulation time and MD time, if any. 5. Studies of multicomponent diffusion in porous media and the evaluation of mutual diffusivities.

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