1. Lipid Molecules near a repulsive wall
Colloid Diameter = 4.9 * Seg. Diameter
Polymer Chain Length = 120 Segments
ρσ3 = 0.6
ρσ3 = 0.025
ρσ3 = 0.2
Solid Curves – iSAFT Dashed Curves - PRISM
Development of a Density Functional Theory for Copolymer and Surfactant Interfacial Properties and Microstructure
Walter G. Chapman, Rice University, Houston, TX
Our group is developing a novel density functional theory for multi-scale modeling of complex fluids and will apply the theory to several critical problems related to self-assembled systems. The research work has shown great promise for predicting interfacial properties and microstructure of surfactants and copolymer solutions and blends. The research is of particular interest to Dow Chemical Company and Sandia National Laboratory to model performance polymers and precursors to nanomaterials.
Lipid Molecules near a repulsive wall
Theory vs. Simulation
Preliminary results show excellent agreement with molecular simulation results for polymer molecules around a nanoparticle that might be used for self-healing materials. Comparison with a competing theory (PRISM) shows the strength of the new approach. Another application shows lipid-like molecules near a repulsive surface as well as a lipid bilayer.