Microscopic Density Functional Theory for Dendrimers

TL;DR

This paper develops a microscopic density functional theory for dendrimers, combining fundamental measure theory and Wertheim perturbation theory to model segment interactions and connectivity, with potential for including dispersion forces.

Contribution

It introduces a new density functional theory specifically for dendrimers, integrating hard-sphere repulsion and connectivity effects with a simple recurrence formula.

Findings

Formulated a set of recurrence equations for ideal chain contributions.

Demonstrated how dispersion forces can be incorporated via perturbation theory.

Provides a foundation for detailed modeling of dendrimer behavior.

Abstract

Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for the correlations due to connectivity. Set of the recurrence formulae for the ideal chain contribution involving simple integrals is derived. By using perturbation theory dispersion forces can be easily included.