NSF Org:	CBET Division of Chemical, Bioengineering, Environmental, and Transport Systems
Recipient:	REGENTS OF THE UNIVERSITY OF CALIFORNIA AT RIVERSIDE
Initial Amendment Date:	December 15, 2003
Latest Amendment Date:	March 17, 2005
Award Number:	0406100
Award Instrument:	Standard Grant
Program Manager:	Robert M. Wellek CBET  Division of Chemical, Bioengineering, Environmental, and Transport Systems ENG  Directorate for Engineering
Start Date:	December 15, 2003
End Date:	November 30, 2005 (Estimated)
Total Intended Award Amount:	$96,006.00
Total Awarded Amount to Date:	$96,006.00
Funds Obligated to Date:	FY 2004 = $96,006.00
History of Investigator:	Jianzhong Wu (Principal Investigator) jwu@engr.ucr.edu
Recipient Sponsored Research Office:	University of California-Riverside 200 UNIVERSTY OFC BUILDING RIVERSIDE CA  US  92521-0001 (951)827-5535
Sponsor Congressional District:	39
Primary Place of Performance:	University of California-Riverside 200 UNIVERSTY OFC BUILDING RIVERSIDE CA  US  92521-0001
Primary Place of Performance Congressional District:	39
Unique Entity Identifier (UEI):	MR5QC5FCAVH5
Parent UEI:
NSF Program(s):	INTERFAC PROCESSES & THERMODYN
Primary Program Source:	app-0104
Program Reference Code(s):	0000, OTHR, 9237
Program Element Code(s):	141400
Award Agency Code:	4900
Fund Agency Code:	4900
Assistance Listing Number(s):	47.041

ABSTRACT

Wu, Jianzhong
U of Cal - Riverside

"SGER: Approximate Density Functional Theory for Predicting the Structural and Interfacial Properties of Complex Fluids"

This SGER grant seeks to establish a unified density functional theory of complex
fluids based on recent achievements from the PI's group in molecular modeling of relatively simple systems including polymeric chains and model colloids. Initial applications indicate that the generalized density functional theory agrees very well with molecular simulation results for the density distributions in confined geometries, adsorption isotherms, and pair correlation functions of bulk fluids including those for highly asymmetric mixtures of spherical particles and intra- and inter- molecular correlation functions of polymers. To validate its applications to realistic systems with attractive forces and electrostatic interactions, the theory will be further tested with simulation and experimental data for neutral as well as charged confined fluids.

The theoretical approach proposed in this work is exploratory and substantially novel in terms of its formulations for the excluded-volume effect and for the chain connectivity as proposed recently in the PI's group, for van der Waals attractions based on the energy approach, and for the Coulomb interactions based on a novel variational approach by Rosenfeld. Besides, it represents the first effort to develop a unified molecular theory that is applicable to bulk as well as inhomogeneous systems at the same level of numerical accuracy using a single set of molecular parameters.

The proposed density functional theory will also be tested by correlation/prediction of the structural and thermodynamic properties of liquid water and the solvation of small ions and simple hydrocarbons based on a modified SPC/E model.

Broad Impacts: Once established, the unified density functional theory can be used for modeling adsorptions of atomic as well as polymeric fluids in porous materials or at surfaces that are of importance in gas storage, separations, heterogeneous chemical reactions, environmental protection, fuel cells, and the design of porous materials. In particular, development of a reliable molecular model for water that is applicable to inhomogeneous conditions is of crucial importance in solution chemistry, biological and environmental sciences. A reliable molecular theory for atmospheric aerosol formation and gas/particle partitioning of organic compounds is central to understanding the influence of aerosols on atmospheric chemistry, human and ecological health, and climates.

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