KES10-1057
Embracing Polydispersity: Engineering Polymer Brushes and Self-Assembled Nanostructures Through Molecular Diversity
Topic
S10. AI-assisted Design and Simulation of Polymers
When and Where
Sep 30, 2026
15:00 - 15:25
Room 109
Session Chairs
YongJoo Kim
Presenter(s)
Friederike Schmid (Institute of Physics, Johannes Gutenberg University Mainz)
Co-Author(s)
Abstract
Polydispersity is often regarded as an unavoidable consequence of
polymer synthesis, yet it can also serve as a powerful design
parameter for controlling the structure, stability, and functionality
of soft materials. This talk will explore how molecular diversity
can be harnessed to engineer polymer brushes and self-assembled block
copolymer nanostructures across a range of geometries and
architectures.
Starting from polymer brushes, I will show how extending
strong-stretching theory to curved, polydisperse brushes reveals new
opportunities to tailor chain-end distributions, mechanical
properties, and end-exclusion zones through carefully designed
molecular weight distributions. These results demonstrate that
dispersity provides an additional degree of freedom for controlling
interfacial properties beyond conventional architectural parameters.
The second part examines the role of dispersity in block copolymer
self-assembly. Using self-consistent field theory, I will show that
polymer length dispersity can unexpectedly improve the stability and
uniformity of micelles by enabling more efficient packing within their
solvophobic cores. Extending this concept to hyperbranched block
copolymers reveals that architectural polydispersity provides even
greater opportunities for materials design. Compared with monodisperse
dendritic analogues, hyperbranched copolymers form micelles with lower
critical micelle concentrations, enhanced thermodynamic stability,
increased drug-loading capacity, and abundant surface functional
groups, with many of these advantages becoming even more pronounced as
the degree of polydispersity increases.
Together, these examples illustrate a common theme: rather than being
a synthetic imperfection, polydispersity can be exploited as a
versatile materials design principle. By combining theoretical
modeling with self-consistent field calculations, this work provides
new insights into how molecular-level heterogeneity can be translated
into predictable and tunable macroscopic properties.
polymer synthesis, yet it can also serve as a powerful design
parameter for controlling the structure, stability, and functionality
of soft materials. This talk will explore how molecular diversity
can be harnessed to engineer polymer brushes and self-assembled block
copolymer nanostructures across a range of geometries and
architectures.
Starting from polymer brushes, I will show how extending
strong-stretching theory to curved, polydisperse brushes reveals new
opportunities to tailor chain-end distributions, mechanical
properties, and end-exclusion zones through carefully designed
molecular weight distributions. These results demonstrate that
dispersity provides an additional degree of freedom for controlling
interfacial properties beyond conventional architectural parameters.
The second part examines the role of dispersity in block copolymer
self-assembly. Using self-consistent field theory, I will show that
polymer length dispersity can unexpectedly improve the stability and
uniformity of micelles by enabling more efficient packing within their
solvophobic cores. Extending this concept to hyperbranched block
copolymers reveals that architectural polydispersity provides even
greater opportunities for materials design. Compared with monodisperse
dendritic analogues, hyperbranched copolymers form micelles with lower
critical micelle concentrations, enhanced thermodynamic stability,
increased drug-loading capacity, and abundant surface functional
groups, with many of these advantages becoming even more pronounced as
the degree of polydispersity increases.
Together, these examples illustrate a common theme: rather than being
a synthetic imperfection, polydispersity can be exploited as a
versatile materials design principle. By combining theoretical
modeling with self-consistent field calculations, this work provides
new insights into how molecular-level heterogeneity can be translated
into predictable and tunable macroscopic properties.
