相关论文: Self-Replication and Self-Assembly for Manufacturi…

Conventional molecular-dynamics (cMD) simulation has a well-known limitation in accessible time and length scales, and thus various enhanced sampling techniques have been proposed to alleviate the problem. In this paper we explore the…

Cellulose is one of the most versatile substances in the world. Its immense variety of applications was in recent years complemented by interesting nanotechnological applications. The fabrication of complex cellulose-based materials asks…

Self-assembly materials are traditionally designed so that molecular or meso-scale components form a single kind of large structure. Here, we propose a scheme to create "multifarious assembly mixtures", which self-assemble many different…

We present modeling approaches to explain mechanisms of control of uniformity (narrow distribution) of sizes and shapes in synthesis of nanosize crystals and micron-size colloids. We consider those situations when the nanocrystals are…

We systematically explore the self-assembly of semi-flexible polymers in deformable spherical confinement across a wide regime of chain stiffness, contour lengths and packing fractions by means of coarse-grained molecular dynamics…

Compression molding of Sheet Molding Compounds (SMC) is a manufacturing process in which a stack of discontinuous fiber-reinforced thermoset sheets is formed in a hot mold. The reorientation of fibers during this molding process can be…

Nanoparticles introduced in living cells are capable of strongly promoting the aggregation of peptides and proteins. We use here molecular dynamics simulations to characterise in detail the process by which nanoparticle surfaces catalyse…

With recent developments in nanotechnology, self-assembled structures are providing convenient, cheaper and more precise ways of manufacturing various patterns and shapes with less complexity. Of these self-assembled structures, rolled-up…

We present a machine-learning model for generating super-resolution $N$-body simulations with non-vanishing spatial curvature, conditioned on a given low-resolution field, $\Omega_k$, $\Omega_\mathrm{m}$, $\sigma_8$, $h$, and redshift. By…

The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…

This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…

Reverse engineering can be used to derive a 3D model of an existing physical part when such a model is not readily available. For parts that will be fabricated with subtractive and formative manufacturing processes, existing reverse…

Fabrication of highly ordered and dense nanofibers assemblies is of key importance in designing high-performance and multi-functional materials. In this work, we design an experimental approach in silico, combining shear flow and solvent…

Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…

The regular polyhedra have the highest order of 3D symmetries and are exceptionally at- tractive templates for (self)-assembly using minimal types of building blocks, from nano-cages and virus capsids to large scale constructions like glass…

We review recent experiments on dewetting thin films of evaporating colloidal nanoparticle suspensions (nanofluids) and discuss several theoretical approaches to describe the ongoing processes including coupled transport and phase changes.…

Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar…

Self-organized complex structures in nature, e.g. viral capsids, hierarchical biopolymers, and bacterial flagella, offer efficiency, adaptability, robustness, and multi-functionality. Can we program the self-assembly of three-dimensional…

Transforming planar mesoscale devices into precise 3-D architectures is vital for next-generation flexible electronics, implants, and adaptive optics, yet wafer-based manufacturing to free-standing 3-D structures remain elusive. We…

Rendering is the process of generating 2D images from 3D assets, simulated in a virtual environment, typically with a graphics pipeline. By inverting such renderer, one can think of a learning approach to predict a 3D shape from an input…