相关论文: Schwarzite and schwarzynes based load-bear resista…
This manuscript presents PoreDiT, a novel generative model designed for high-efficiency digital rock reconstruction at gigavoxel scales. Addressing the significant challenges in digital rock physics (DRP), particularly the trade-off between…
A remarkable property of nastic, shape changing plants is their complete fusion between actuators and structure. This is achieved by combining a large number of cells whose geometry, internal pressures and material properties are optimized…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Materials that are lightweight yet exhibit superior mechanical properties are of compelling importance for several technological applications that range from aircrafts to household appliances. Lightweight materials allow energy saving and…
(Abridged) We present a series of decaying turbulence simulations that represent a cluster-forming clump within a molecular cloud, investigating the role of magnetic fields on the formation of potential star-forming cores. We present an…
We experimentally investigated the properties of graphite layers produced by an easy and non-conventional method of repeatedly rubbing conventional random stacked graphite bulk against insulating and semiconductor substrates. The patterned…
Additive manufacturing at the micro- and nanoscale has seen a recent upsurge to suit the increasing demand for more elaborate structures. However, the integration and precise placement of multiple distinct materials at small scales remain a…
The fabrication flexibility of 3D printing has sparked a lot of interest in designing structures with spatially graded material properties. In this paper, we propose a new type of density graded structure that is particularly designed for…
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-C$_3$N$_4$) are the flat P-6m2 configurations. However, the experimentally synthesized 2D g-C$_3$N$_4$ possess…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
Hyperuniform materials, characterized by their suppressed density fluctuations and vanishing structure factors as the wave number approaches zero, represent a unique state of matter that straddles the boundary between order and randomness.…
Graphene nanoribbons (GNRs) are a family of one-dimensional (1D) materials carved from graphene lattice. GNRs possess high mobility and current carrying capability, sizable bandgap, and versatile electronic properties tailored by the…
Spatial gradients of diffusible signalling molecules play crucial roles in controlling diverse cellular behaviour such as cell differentiation, tissue patterning and chemotaxis. In this paper, we report the design and testing of a…
A transition from local to global shear zones is reported for granular flows in a modified Couette cell. The experimental geometry is a slowly rotating drum which has a stationary disc of radius R_s fixed at its bottom. Granular material,…
Granular materials such as sand, powders, and grains are omnipresent in daily life, industrial applications, and earth-science [1]. When unperturbed, they form stable structures that resemble the ones of other amorphous solids like metallic…
Generating desirable molecular structures in 3D is a fundamental problem for drug discovery. Despite the considerable progress we have achieved, existing methods usually generate molecules in atom resolution and ignore intrinsic local…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these…
DNA-functionalized particles have great potential for the design of complex self-assembled materials. The major hurdle in realizing crystal structures from DNA-functionalized particles is expected to be kinetic barriers that trap the system…
Flexible slender structures such as rods, ribbons, plates, and shells exhibit extreme nonlinear responses bending, twisting, buckling, wrinkling, and self contact, that defy conventional simulation frameworks. Discrete Differential Geometry…