Related papers: Non-additive simple potentials for pre-programmed …
Most approaches for designing self-assembled materials focus on the thermodynamic stability of a target structure or crystal polymorph. Yet in practice, the outcome of a self-assembly process is often controlled by kinetic pathways. Here we…
The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…
Studying physical mechanisms and common geometric principles underlying known spherical packings is crucial for rational design of synthetic nanocontainers. Here we model the growth of small spherical shells containing n<72 identical…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
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…
Controlling anisotropy is a key concept to generate complex functionality in advanced materials. For this, oriented attachment of nanocrystal building blocks, a self assembly of particles into larger single crystalline objects, is one of…
We numerically study a simple fluid composed of particles having a hard-core repulsion, complemented by two short-ranged attractive (sticky) spots at the particle poles, which provides a simple model for equilibrium polymerization of linear…
A hallmark of living systems is the ability to employ a common set of versatile building blocks that can self-organize into a multitude of different structures, in a way that can be controlled with minimal cost. This capability can only be…
Ligands are the key to almost any strategy in the assembly of programmable nanocrystals (or nanoparticles) and must be accurately considered in any predictive model. Hard Spheres (or Shapes) provide the simplest and yet quite successful…
Effective colloid-colloid interactions can be tailored through the addition of a complex cosolute. Here we investigate the case of a cosolute made by self-assembling patchy particles. Depending on the valence, these particles can form…
Branched molecules of deoxyribonucleic acid (DNA) can self-assemble into nanostructures through complementary cohesive strand base pairing. The production of DNA nanostructures is valuable in targeted drug delivery and biomolecular…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
We show that macro-molecular self-assembly can recognize and classify high-dimensional patterns in the concentrations of $N$ distinct molecular species. Similar to associative neural networks, the recognition here leverages dynamical…
We show that chiral symmetry can be broken spontaneously in one-component systems with isotropic interactions, i.e. many-particle systems having maximal a priori symmetry. This is achieved by designing isotropic potentials that lead to…
Compared to van der Waals moir\'e systems, molecular assembly has emerged as an exciting alternative platform for superlattice engineering via heterointegration. The electronic properties of the self-assembled square lattice monolayer…
With the rapid advent of biomedical and biotechnological innovations, a deep understanding of the nature of interaction between nanomaterials and cell membranes, tissues, and organs, has become increasingly important. Active penetration of…
Self-assembly of nanoparticles at fluid-fluid interfaces is a promising route to fabricate functional materials from the bottom-up. However, directing and controlling particles into highly tunable and predictable structures -- while…
We use Monte Carlo simulations and free-energy techniques to show that binary solutions of penta- and hexavalent two-dimensional patchy particles can form thermodynamically stable quasicrystals even at very narrow patch widths, provided…
The molecular self-assembly of various structures such as micelles and vesicles has been the subject of comprehensive studies. Recently, a new approach to design these structures, the frame-guided assembly, has been developed to progress…
Particle shape is a critical parameter that plays an important role in self-assembly, for example, in designing targeted complex structures with desired properties. In the last decades an unprecedented range of monodisperse nanoparticle…