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Micelles and vesicles are promising candidates in targeted drug/gene delivery, bioreactors, and templates for nanoparticle synthesis. We investigated the morphology and dynamics of PEG-PDMS-PEG triblock copolymer nano-scale assemblies…
Block copolymers often create droplets when placed on a substrate. Such nanostructured droplets can be arranged into regular microstructured arrays, thereby forming hierarchically organized materials that can be used in microelectronics,…
Long-term stability of neural interfaces is frequently compromised by mechanical mismatch and chronic neuroinflammation, often leading to electrode detachment and signal failure. While hydrogel coatings offer a solution, conventional…
Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However,…
We have examined the local 3d electronic structures of Co-Au multinuclear complexes with the medicinal molecules D-penicillaminate (D-pen) [Co{Au(PPh3)(D-pen)}2]ClO4 and [Co3{Au3(tdme)(D-pen)3}2] by Co L_2,3-edge soft X-ray absorption (XAS)…
We investigate the mechanical properties of $\pi$-conjugated polymeric materials composed of regioregular poly(3-hexylthiophene) (P3HT) and fullerene C$_{60}$ using coarse-grained molecular dynamics simulations. Specifically, we perform…
The tunable properties of molecular materials place them among the favorites for a variety of future generation devices. In addition, to maintain the current trend of miniaturization of those devices, a departure from the present top-down…
Particles with directional interactions are promising building blocks for new functional materials and may serve as models for biological structures. Mutually attractive nanoparticles that are deformable due to flexible surface groups, for…
Lattice Monte Carlo simulations are used to study the phase behavior of self-assembling ordered mesoporous materials formed by an organic template with amphiphilic properties and an inorganic precursor in a model solvent. Three classes of…
Programmable materials are desirable for a variety of functional applications that range from biomedical devices, actuators and soft robots to adaptive surfaces and deployable structures. However, current smart materials are often designed…
We develop a multi-scale approach to simulate hydrated nanobio systems under realistic condi- tions (e.g., nanoparticles and protein solutions at physiological conditions over time-scales up to hours). We combine atomistic simulations of…
We use numerical simulations to show how noninteracting hard particles binding to a deformable elastic shell may self-assemble into a variety of linear patterns. This is a result of the nontrivial elastic response to deformations of shells.…
Self-assembly is one of the most promising strategies for making functional materials at the nanoscale, yet new design principles for making self-limiting architectures, rather than spatially unlimited periodic lattice structures, are…
Over the last four decades, the amazing success of deep learning has been driven by the use of Stochastic Gradient Descent (SGD) as the main optimization technique. The default implementation for the computation of the gradient for SGD is…
Self-assembly is traditionally described as the process through which an initially disordered system relaxes towards an equilibrium ordered phase only driven by local interactions between its building blocks. However, This definition is too…
Self-assembly refers to the process by which small, simple components mix and combine to form complex structures using only local interactions. Designed as a hybrid between tile assembly models and cellular automata, the Tile Automata (TA)…
Nanoparticle self-assembly is an efficient bottom-up strategy for the creation of nanostructures. In the standard approach, ligands are grafted on the surfaces of nanoparticles to keep them separated and control interparticle interactions.…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
Thanks to a constant energy input, active matter can self-assemble into phases with complex architectures and functionalities such as living clusters that dynamically form, reshape and break-up, which are forbidden in equilibrium materials…