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Poly(ionic liquid)s (PILs), similar to their ionic liquid (IL) analogues, present a nanostructure arising from local interactions. The influence of this nanostructure on the macromolecular conformation of polymer chains is investigated for…
Magnetic nanoparticles (MNPs) exhibiting superparamagnetic properties might generate large magnetic dipole-dipole interaction with electron spins in organic semiconductors (OSECs). This concept could be considered analogous to the effect of…
We study the effect of surface fields on the interfacial properties of a binary polymer melt confined between two parallel walls. Each wall attracts a different component of the blend by a non-retarded van der Waals potential. An interface…
Tunable metasurfaces enable active and on-demand control over optical wavefronts through reconfigurable scattering of resonant nanostructures. Here, we present novel insights inspired by mechanical metamaterials to achieve giant tunability…
One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
Negative Poissons ratio (NPR) is of great interest due to the novel applications in lots of fields. Films are the most commonly used form in practical applications, which involves multiple layers. However, the effect of interlayer…
Conducting polymers have wide technological applications in sensors, actuators, electric and optical devices, solar cells etc. To improve their operational performance, mechanical, thermal, electrical and optical properties, such polymers…
How the geometry of nano-sized confinement affects dynamics of biomaterials is interesting yet poorly understood. An elucidation of structural details upon nano-sized confinement may benefit manufacturing pharmaceuticals in biomaterial…
Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at…
Controlling polytype selection in polymer-derived silicon carbide (SiC) remains challenging since stacking sequences are determined locally at the nucleation front. Here, we demonstrate an interface-driven strategy to bias SiC polytype…
Owing to their ability to concentrate light on nanometer scales, plasmonic surface structures are ideally suited for on-chip functionalization with nonlinear or gain materials. However, achieving a high effective quantum yield across a…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…
The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…
Reinforcement of elastomers by colloidal nanoparticles is an important application where microstructure needs to be understood - and if possible controlled - if one wishes to tune macroscopic mechanical properties. Here the…
Changes in the mechanical properties of granular materials, induced by variations in the intrinsic compressibility of the particles, are investigated by means of numerical simulations based on the combination of the Finite Element and…
Magnetic composite materials i.e. elastomers, polymer gels, or polymer solutions with embedded magnetic nanoparticles are useful for many technical and bio-medical applications. However, the microscopic details of the coupling mechanisms…
Polymer-based nanocomposite dielectrics are expected to become essential in future generations of high voltage electrical insulation. However, the physics behind their performance is not yet understood. Here we investigate electronic…
The presented study highlights the efficiency of employing a KrF excimer laser to create diverse types of periodic nanostructures (LIPSS - laser induced periodic surface structures) on polyether ether ketone (PEEK) and polyethylene…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…