相关论文: Theoretical formation of carbon nanomembranes unde…

Silicon nanowires have attracted considerable interest due to their wide-ranging applications in nanoelectromechanical systems and nanoelectronics. Molecular dynamics simulations are powerful tools for studying the mechanical properties of…

Chemisorption is one of the active research areas in carbon materials. The occurrence of the monoatomic carbon chain can be made by surrounding the double walled carbon nanotube and meanwhile worldwide efforts have been made to create the…

Carbon is one of the most investigated materials and shows chaotic behavior in terms of evolving structure. Synthesizing carbon materials largely depend on the deposition technique, process parameters, condition of substrate surface and…

Many questions in physical cosmology regarding the thermal history of the intergalactic medium, chemical enrichment, reionization, etc. are thought to be intimately related to the nature and evolution of pregalactic structure. In particular…

By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…

Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration…

Carbon nanotubes are a feverishly-studied topic in the scientific community as of late. Mathematically, they can be modeled with a quantum graph. Here we consider a structure somewhat similar to carbon nanotubes, another quantum graph that…

The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…

Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…

Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…

Nonlinear plastic modes (NPMs) are collective displacements that are indicative of imminent plastic instabilities in elastic solids. In this work we formulate the atomistic theory that describes the reversible evolution of NPMs and their…

The compression of a low-density copper foam was simulated with a radiation, hydrodynamics code. In one simulation, the foam had a density of $\rho_0 = 1.3407$ g/cm$^3$, 15% the density of copper at standard temperature and pressure, and…

We investigate, by molecular dynamics simulation, the generic features associated with the dynamic compaction of metallic nano-foams at very high strain rates. A universal feature of the dynamic compaction process is revealed as composed of…

Nanoporous carbon materials containing small domains of sp2-carbon with highly disordered structures are promising for supercapacitor applications. Herein, we synthesize amorphous carbon nanofoam with 98% volumetric void fraction and low…

Microstructured materials, such as architected metamaterials and phononic crystals, exhibit complex wave propagation phenomena due to their internal structure. While full-scale numerical simulations can capture these effects, they are…

Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) - a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC…

Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the…

Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…

We investigate general aspects of molecular line formation under conditions which are typical of prestellar cores. Focusing on simple linear molecules, we study formation of their rotational lines by radiative transfer simulations. We…

Periodic driving of particles can create crystalline structures in their dynamics. Such systems can be used to study solid-state physics phenomena in the time domain. In addition, it is possible to realize photonic time crystals and to…