Published in Molecular Physics, 2020
Modified inhomogeneous statistical associating fluid theory (iSAFT) density functional theory is extended to bottlebrush polymers in both good and poor solvent. The detailed structures of side chains in the implicit solvent are calculated and have a semi-quantitative agreement with simulation. The a… Read more
Published in Industrial & Engineering Chemistry Research, 2020
In this work, we present an efficient numerical algorithm for the solution of molecular density functional theory (DFT) in cylindrical geometry to facilitate the study of how curvature affects the microstructure and phase behavior of inhomogeneous fluids. The new solution algorithm is shown to have … Read more
Published in Langmuir, 2019
We study the phase behavior of associating dendrimers in explicit solvents using classical density functional theory. The existence of association enables uptake of solvent inside the dendrimer even for unfavorable Lennard-Jones interaction between the solvent and dendrimer. Depending on the distrib… Read more
Published in the Journal of chemical physics, 2018
Modified inhomogeneous statistical associating fluid theory (iSAFT) density functional theory is extended to dendrimer molecules in solvents of varying quality. The detailed structures of isolated dendrimers in implicit solvent are calculated and have a semi-quantitative agreement with simulation re… Read more
Published in Industrial & Engineering Chemistry Research, 2018
In this paper we present an extension of the statistical associating fluid theory (SAFT) for branched molecules with a Lennard-Jones dimer reference fluid (SAFTD-LJ-Branch). The theory successfully predicts how branched architecture affects the attraction and repulsion between molecules. SAFTD-LJBra… Read more