Block copolymer self-assembly: Melt and solution by molecular density functional theory.

The self-assembly of block copolymer melts and solutions with two-dimensional density inhomogeneity is studied using modified inhomogeneous statistical associating fluid theory (iSAFT). A real-space combinatorial screening method under density functional theory formalism is proposed and used to map out the phase diagram of block copolymer melts including order-disorder transitions and order-order transitions. The predicted phase diagram agrees well with molecular dynamics simulation and self-consistent field theory.

Self-assembly and phase behavior of mixed patchy colloids with any bonding site geometry: theory and simulation.

Patchy colloids and associating fluids have attracted continued interest due to the interesting phase behavior and self-assembly in solution. The ability to fabricate patchy colloids with multiple attractive surface patches of different number, size, shape, and relative location makes patchy colloids a good candidate as building blocks to form complex advanced materials. However, a theory that clearly relates the self-assembled structures that form based on the anisotropic interactions has been missing.

Competitive Sorption of CO with Gas Mixtures in Nanoporous Shale for Enhanced Gas Recovery from Density Functional Theory.

CO competitive sorption with shale gas under various conditions from simple to complex pore characteristics is studied using a molecular density functional theory (DFT) that reduces to perturbed chain-statistical associating fluid theory in the bulk fluid region. The DFT model is first verified by grand canonical Monte Carlo simulation in graphite slit pores for pure and binary component systems at different temperatures, pressures, pore sizes, and bulk gas compositions for methane/ethane with CO. Then, the model is utilized in multicomponent systems that include CH, CH, and C3+ components of different compositions.

Thermodynamics, Microstructures, and Solubilization of Block Copolymer Micelles by Density Functional Theory.

Block copolymer micelle is one of the most versatile self-assembled structures with applications in drug delivery, cosmetic products, and micellar-enhanced ultrafiltration. The key to design an effective block copolymer to form micelles is to understand how molecular architecture affects critical micelle concentrations, micellar dimensions, and partitioning of solute into the micelle. In this work, we studied micelles from nonionic block copolymers using interfacial statistical associating fluid theory a density functional theory, which explicitly includes block copolymer-water hydrogen bonding and water-water hydrogen bonding.

Adsorption and Phase Behavior of Pure/Mixed Alkanes in Nanoslit Graphite Pores: An iSAFT Application.

The prediction of fluid phase behavior in nanoscale pores is critical for shale gas/oil development. In this work, we use a molecular density functional theory (DFT) to study the effect of molecular size and shape on partitioning to graphite nanopores as a model of shale. Here, interfacial statistical associating fluid theory (iSAFT) is applied to model alkane (C - C) adsorption/desorption/phase behavior in graphite slit pores for both pure fluids and mixtures.

Modeling micelle formation and interfacial properties with iSAFT classical density functional theory.

Surfactants reduce the interfacial tension between phases, making them an important additive in a number of industrial and commercial applications from enhanced oil recovery to personal care products (e.g., shampoo and detergents).