相关论文: Peridynamic Model for Single-Layer Graphene Obtain…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
We provide a numerical platform for the analysis of particle shape and topology effect on the macroscopic behavior of granular media. We work within a Discrete Element Method (DEM) framework and apply a peridynamic model for deformable…
We present a new algorithm, MULTIGRAIN, for modelling the dynamics of an entire population of small dust grains immersed in gas, typical of conditions that are found in molecular clouds and protoplanetary discs. The MULTIGRAIN method is…
We propose an innovative, easy-to-implement approach to synthesize large-area singlecrystalline graphene sheets by chemical vapor deposition on copper foil. This method doubly takes advantage of residual oxygen present in the gas phase.…
For optimal processing and design of entangled polymeric materials it is important to establish a rigorous link between the detailed molecular composition of the polymer and the viscoelastic properties of the macroscopic melt. We review…
We formulate a nonlinear continuum model of a graphene sheet supported by a flat rigid substrate. The sheet is parallel to the substrate and loaded on a pair of opposite edges. A typical cross-section of the sheet is modeled as an elastica.…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
The compressive strength of unidirectional fiber composites in the form of Kevlar yarn with a thin outer layer of graphene was investigated and modeled. Such fiber structure may be fabricated by using a strong chemical bond between Kevlar…
Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…
Graphene is an atomically thin metallic membrane capable of sustaining reversible strain and offers a tempting prospect of controlling its optoelectronic properties via strain. Graphenes exceptional mechanical flexibility and tensile…
As a bulk mechanical property, nanoscale hardness in polycrystalline metals is strongly dependent on microstructural features that are believed to be heavily influenced from complex features of polycrystallinity -- namely, individual grain…
The theory to reconstruct the atomistic-level chain diffusion from the accelerated dynamics that is measured in mesoscale simulations of the coarse-grained system, is applied here to the dynamics of cis-1,4-Polybutadiene melts where each…
We present a coarse-grained model for linear polymers with a tunable number of effective atoms (blobs) per chain interacting by intra- and inter-molecular potentials obtained at zero density. We show how this model is able to accurately…
Usage, manipulation, transport, delivery, and mixing of granular or particulate media, comprised of spherical or polyhedral particles, is commonly encountered in industrial sectors of construction (cement and rock fragments), pharmaceutics…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
We employ dual-gated 30{\deg}-twisted bilayer graphene to demonstrate simultaneous ultra-high mobility and conductivity (up to 40 mS at room temperature), unattainable in a single-layer of graphene. We find quantitative agreement with a…
A method for reconstructing the energy landscape of simple polypeptidic chains is described. We show that we can construct an equivalent representation of the energy landscape by a suitable directed graph. Its topological and dynamical…
We introduce a framework for model reduction of chain models for dissipative particle dynamics (DPD) simulations, where the characteristic size of the chain, pressure, density, and temperature are preserved. The proposed methodology reduces…
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…