NSF Org:	CBET Division of Chemical, Bioengineering, Environmental, and Transport Systems
Recipient:	THE UNIVERSITY OF AKRON
Initial Amendment Date:	June 28, 1991
Latest Amendment Date:	July 19, 1993
Award Number:	9110285
Award Instrument:	Continuing Grant
Program Manager:	Robert M. Wellek CBET  Division of Chemical, Bioengineering, Environmental, and Transport Systems ENG  Directorate for Engineering
Start Date:	August 1, 1991
End Date:	July 31, 1994 (Estimated)
Total Intended Award Amount:	$74,900.00
Total Awarded Amount to Date:	$74,900.00
Funds Obligated to Date:	FY 1991 = $29,784.00 FY 1992 = $40,116.00 FY 1993 = $5,000.00
History of Investigator:	J. Richard Elliott (Principal Investigator) dickelliott@uakron.edu
Recipient Sponsored Research Office:	University of Akron 302 BUCHTEL COMMON AKRON OH  US  44325-0001 (330)972-2760
Sponsor Congressional District:	13
Primary Place of Performance:	DATA NOT AVAILABLE
Primary Place of Performance Congressional District:
Unique Entity Identifier (UEI):	DFNLDECWM8J8
Parent UEI:	DFNLDECWM8J8
NSF Program(s):	EWFD-Eng Workforce Development, INTERFAC PROCESSES & THERMODYN
Primary Program Source:	app-0193
Program Reference Code(s):	9251
Program Element Code(s):	136000, 141400
Award Agency Code:	4900
Fund Agency Code:	4900
Assistance Listing Number(s):	47.041

ABSTRACT

This program will convert an extremely complicated problem into two more tractable problems and provide initial results which point the way for future developments. The major complexity which develops when considering ways that associating chains interact with themselves and solvents is the coupling between the ways that atoms on the same chain screen each other vs. the ways association sites seek to overcome this screening. Screening by itself is complicated by considerations of chain length, position on the chain, and flexibility of the chain. Hydrogen bonding is complicated by its short-range nature, orientational dependence, the need to match donors with acceptors, and the possibilities of forming rings or multiple branches. When these phenomena occur together as in many systems of interest to chemical engineers, polymer scientists, and molecular biologists, approaches to a molecular-based description can become either too cumbersome too limited. To resolve this coupling into the two separate components, molecular dynamics computer simulations of hard chain molecules with square-well hydrogen bonding sites are proposed in conjunction with an integral equation theory of chain molecules. Coordinating these two complementary methods will provide a firm basis for making predictions of properties like solution viscosity, chain conformation, polymer blending miscibility, and solubilities of organic contaminants in groundwater.

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