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The presence of defects such as vacancies in solids has prominent effects on their mechanical properties. It not only modifies the stiffness and strength of materials, but also changes their morphologies. The latter effect is extremely…
We use computer simulations to study the relaxation of strongly deformed highly entangled polymer melts in the non-linear viscoelastic regime, focusing on anisotropic chain conformations after isochoric elongation. The Doi-Edwards tube…
Understanding how the mechanical behavior of materials deviates at the nanoscale from the macroscopically established concepts is a key challenge of particular importance for graphene, given the complex interplay between its nanoscale…
Graphene nanoplatelets (GNPs) have emerged as one of the most promising filler materials for improving the tribological performance of ceramic composites due to their outstanding solid lubricant properties as well as mechanical and thermal…
This article aims to propose a novel analytical model for anisotropic multi-layer elliptical structures incorporating graphene layers. The multi-layer structure is formed of various magnetic materials. An external magnetic bias has been…
The non-equilibrium structural and dynamical properties of semiflexible polymers confined to two dimensions are investigated by molecular dynamics simulations. Three different scenarios are considered: The force-extension relation of…
We performed molecular dynamics simulations to study equilibrium and flow properties of a liquid in a nano-channel with confining surfaces coated with a layer of grafted semiflexible polymers. The coverage spans a wide range of grafting…
Understanding how water wets graphene is critical for predicting and controlling its behaviour in nanofluidic, sensing, and energy applications. A key measure of wetting is the contact angle made by a liquid droplet against the surface, yet…
Naturally occurring protein fibers often undergo anisotropic swelling when hydrated. Within a tendon, a hydrated collagen fibril's radius expands by 40% but its length only increases by 5%. The same effect, with a similar relative…
3D-printed digital materials whose mechanical behavior travels between those from thermoplastic to rubbery polymers have become increasingly important. However, their mechanical functionalities have not been fully exploited due to intrinsic…
Using molecular dynamics simulations, we show that a widely-accepted theoretical prediction for glassy-polymeric strain hardening moduli ($G_R \propto \rho_e$, where $\rho_e$ is the entanglement density) fails badly for semiflexible…
The trade-off between strength and ductility has plagued the design of macroscopic assemblies of two-dimensional materials for a long time. In order to break the strength-ductility paradox, the design of self-folded two-dimensional…
Among their amazing properties, graphene and related low-dimensional materials show quantized charge-density fluctuations--known as plasmons--when exposed to photons or electrons of suitable energies. Graphene nanoribbons offer an enhanced…
We consider a discrete model of a graphene sheet with atomic interactions governed by a harmonic approximation of the 2nd-generation Brenner potential that depends on bond lengths, bond angles, and two types of dihedral angles. A continuum…
Nanometer-scale graphene objects are attracting much research interest because of newly emerging properties originating from quantum confinement effects. We present Raman spectroscopy studies of graphene nanoribbons (GNRs) which are known…
The direct experimental probing of locally varying lattice parameters and anisotropic lattice deformations in atomic multilayers is extremely challenging. Here, we develop a new combined numerical/graphical method for the analysis of…
Constitutive equations are derived for the time-dependent behavior of particle-reinforced elastomers at isothermal loading with finite strains. A rubbery polymer is modelled as a network of macromolecules bridged by junctions which can slip…
The normal modes of a commensurate monolayer solid may be damped by mixing with elastic waves of the substrate. This was shown by B. Hall et al., Phys. Rev. B 32, 4932 (1985), for perpendicular adsorbate vibrations in the presence of an…
In this article, we introduce a framework to investigate the growth of nano-crystallites in a polymer matrix numerically. This framework combines the Flory theory of entropic elasticity with phase-field approaches commonly used to model…
Anisotropy, as an exotic degree of freedom, enables us to discover the emergent two-dimensional (2D) layered nanomaterials with low in-plane symmetry and to explore their outstanding properties and promising applications. 2D black arsenic…