"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.

Project Start
Project End
Budget Start
2003-12-15
Budget End
2005-11-30
Support Year
Fiscal Year
2004
Total Cost
$96,006
Indirect Cost
Name
University of California Riverside
Department
Type
DUNS #
City
Riverside
State
CA
Country
United States
Zip Code
92521