Related papers: Exploiting classical nucleation theory for reverse…
We address the inverse problem of designing isotropic pairwise particle interaction potentials that lead to the formation of a desired lattice when a system of particles is cooled. The design problem is motivated by the desire to produce…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
Inspired by protein folding, we explored the construction of three-dimensional structures and machines from one-dimensional chains of simple building blocks. This approach not only allows us to recreate the self-replication mechanism…
The assembly of nanometer-sized building blocks into complex morphologies is not only of fundamental interest but also plays a key role in material science and nanotechnology. We show that the shape of self-assembled superstructures formed…
An optimal control strategy is developed to construct nanostructures of desired geometry along line segments by means of directed self-assembly of charged particles. Such a control strategy determines the electric potentials of a set of…
Singlet fission has emerged as one of the most exciting phenomena known to improve the efficiencies of different types of solar cells and has found uses in diverse optoelectronic applications. The range of available singlet fission…
This paper introduces a new approach for the automated reconstruction - reassembly of fragmented objects having one surface near to plane, on the basis of the 3D representation of their constituent fragments. The whole process starts by 3D…
A basic principle in crystal structure determination is that there should be proper distances between adjacent atoms. Therefore, detection of atom bumping is of fundamental significance in structure determination, especially in the direct…
Complex nanophotonic structures hold the potential to deliver exquisitely tailored optical responses for a range of applications. Metal-insulator-metal (MIM) metasurfaces arranged in supercells, for instance, can be tailored by geometry and…
In the inverse problem in particle physics, given an unexpected observation, one aims to identify a unique choice from amongst several competing hypotheses. We explore a novel approach of applying self-organizing maps to the inverse problem…
We use computer simulations to study a model, first proposed by Wales [1], for the reversible and monodisperse self-assembly of simple icosahedral virus capsid structures. The success and efficiency of assembly as a function of…
Directly manipulating the atomic structure to achieve a specific property is a long pursuit in the field of materials. However, hindered by the disordered, non-prototypical glass structure and the complex interplay between structure and…
Understanding the out-of equilibrium behaviour of point defects in crystals, yields insights into the nature and fragility of the ordered state, as well as being of great practical importance. In some rare cases defects are spontaneously…
Computational methods for designing interactions between colloidal particles that induce self-assembly have received much attention for their promise to discover tailored materials. However, it often remains a challenge to translate…
For a three dimensional system we answer two questions, how simple a particle system might be to show the quasicrystal order and, what system features are the most important for quasicrystal formation? One-component system of particles with…
Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…
We present in this letter a model of glass formation using energy barriers and a crystal nucleation process. We then analyze the corresponding dynamical equation in the vicinity of the stationary solutions. The occurence of a pure amorphous…
Reconstruction of structure and parameters of an Ising model from binary samples is a problem of practical importance in a variety of disciplines, ranging from statistical physics and computational biology to image processing and machine…
We propose the concept of autonomous self-damaging in "smart" composite materials, controlled by activation of added nanosize "damaging" capsules. Percolation-type modeling approach earlier applied to the related concept of self-healing…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…