Coil-Helix Block Copolymers Can Exhibit Divergent Thermodynamics in the Disordered Phase.

Chiral building blocks have the ability to self-assemble and transfer chirality to larger hierarchical length scales, which can be leveraged for the development of novel nanomaterials. Chiral block copolymers, where one block is made completely chiral, are prime candidates for studying this phenomenon, but fundamental questions regarding the self-assembly are still unanswered. For one, experimental studies using different chemistries have shown unexplained diverging shifts in the order-disorder transition temperature.

Minimal conditions for solidification and thermal processing of colloidal gels.

Colloidal gelation is used to form processable soft solids from a wide range of functional materials. Although multiple gelation routes are known to create gels of different types, the microscopic processes during gelation that differentiate them remain murky. A fundamental question is how the thermodynamic quench influences the microscopic driving forces of gelation, and determines the threshold or minimal conditions where gels form.

Conformational and topological correlations in non-frustated triblock copolymers with homopolymers.

The phase behavior of non-frustrated ABC block copolymers polymers, modeling poly(isoprene-b-styrene-b-ethylene oxide) (ISO), is studied using dissipative particle dynamic (DPD) simulations. The phase diagram showed a wide composition range for the alternating gyroid morphology, which can be transformed to a chiral metamaterial. A quantitative analysis of topology was developed, that correlates the location of a block relative to the interface with the block's end-to-end distance.

Gravitational collapse of colloidal gels: non-equilibrium phase separation driven by osmotic pressure.

Delayed gravitational collapse of colloidal gels is characterized by initially slow compaction that gives way to rapid bulk collapse, posing interesting questions about the underlying mechanistic origins. Here we study gel collapse utilizing large-scale dynamic simulation of a freely draining gel of physically bonded particles subjected to gravitational forcing. The hallmark regimes of collapse are recovered: slow compaction, transition to rapid collapse, and long-time densification.

Molecular dynamics simulation of thermotropic bolaamphiphiles with a swallow-tail lateral chain: formation of cubic network phases.

T-shaped bolaamphiphiles (TBA) with a swallow-tail lateral chain have been found to provide a fertile platform to produce complex liquid crystalline phases that are accessible through changes of temperature and lateral chain length and design. In this work, we use molecular simulations of a simple coarse-grained model to map out the phase behavior of this type of molecules. This model is based on the premise that the crucial details of the fluid structure stem from close range repulsions and the strong directional forces typical of hydrogen bonds.

A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers.

Pure diblock copolymer melts exhibit a narrow range of conditions at which bicontinuous and cocontinuous phases are stable; such conditions and the morphology of such phases can be tuned by the use of additives. In this work, we have studied a bidisperse system of diblock copolymers using theory and simulation. In particular, we elucidated how a short, lamellar-forming diblock copolymer modifies the phase behavior of a longer, cylinder-forming diblock copolymer.