Related papers: Engineering Entropy for the Inverse Design of Coll…
A fundamental challenge in materials design is linking building block attributes to crystal structure. Addressing this challenge is particularly difficult for systems that exhibit emergent order, such as entropy-stabilized colloidal…
Colloidal self-assembly -- the spontaneous organization of colloids into ordered structures -- has been considered key to produce next-generation materials. However, the present-day staggering variety of colloidal building blocks and the…
Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…
Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology--relative entropy optimization--to determine…
The goal of inverse self-assembly is to design inter-particle interactions capable of assembling the units into a desired target structure. The effective assembly of complex structures often requires the use of multiple components, each new…
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…
While colloids are promising building blocks for the self-assembly of materials with novel microstructures, their numerous tunable parameters inhibit brute force searching for appropriate parameter combinations that yield self-assembly of a…
We developed an inverse design framework enabling automated generation of stable multi-component crystal structures by optimizing the formation energies in the latent space based on reversible crystal graphs with continuous representation.…
Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue…
Colloidal crystal structures with complexity and diversity rivaling atomic and molecular crystals have been predicted and obtained for hard particles by entropy maximization. However, so far homochiral colloidal crystals, which are…
We propose an optimisation method for the inverse structural design of self-assembly of anisotropic patchy particles. The anisotropic interaction can be expressed by the spherical harmonics of the surface pattern on a patchy particle, and…
The synthesis of complex materials through the self-assembly of particles at the nanoscale provides opportunities for the realization of novel material properties. However, the inverse design process to create experimentally feasible…
Patchy particles are a popular paradigm for the design and synthesis of nanoparticles and colloids for self-assembly. In "traditional" patchy particles, anisotropic interactions arising from patterned coatings, functionalized molecules,…
The development of new materials typically involves a process of trial and error, guided by insights from past experimental and theoretical findings. The inverse design approach for soft-matter systems has the potential to optimize specific…
Since the 1920s, packing arguments have been used to rationalize crystal structures in systems ranging from atomic mixtures to colloidal crystals. Packing arguments have recently been applied to complex nanoparticle structures, where they…
We calculate the configurational entropy of hard particles confined in a cavity using Monte Carlo integration. Multiple combinations of particle and cavity shapes are considered. For small numbers of particles $N$, we show that the entropy…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the…
Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide…
One of the fundamental goals of nanotechnology is to exploit selective and directional interactions between molecules to design particles that self-assemble into desired structures, from capsids, to nano-clusters, to fully formed crystals…