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Understanding how colloidal suspensions behave in confined environments has a striking relevance in practical applications. Despite the fact that the behaviour of colloids in the bulk is key to identify the main elements affecting their…
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…
The growth of crystals confined in porous or cellular materials is ubiquitous in Nature and industry. Confinement affects the formation of biominerals in living organisms, of minerals in the Earth's crust and of salt crystals damaging…
The properties of polymeric nanofibers can be tailored and enhanced by properly managing the structure of the polymeric molecules at the nanoscale. Although electrospun polymer fibers are increasingly exploited in many technological…
Nanowires play a pivotal role across a spectrum of disciplines such as nanoelectromechanical systems, nanoelectronics, and energy applications. As nanowires continue to diminish in dimensions, their mechanical characteristics are…
Understanding how monomeric proteins fold under in vitro conditions is crucial to describing their functions in the cellular context. Significant advances both in theory and experiments have resulted in a conceptual framework for describing…
Polymer fibers are currently exploited in tremendously important technologies. Their innovative properties are mainly determined by the behavior of the polymer macromolecules under the elongation induced by external mechanical or…
We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…
Directed growth, anisotropic cell shapes, and confinement drive self-organization in multicellular systems. We investigate the influence of particle shape on the distribution and dynamics of nematic microdomains in a minimal in-silico model…
Here we report on the translocation of folded polymers through nano-pores using molecular dynamic simulations. Two cases are studied; one in which a folded molecule unfolds upon passage and one in which the folding remains intact as the…
Cell membranes are out of thermodynamic equilibrium notably because of membrane recycling, i.e. active exchange of material with the cytosol. We propose an analytically tractable model of biomembrane predicting the effects of recycling on…
We study the motion of dispersed nanoprobes in entangled active-passive polymer mixtures. By comparing the two architectures of linear vs. unconcatenated and unknotted circular polymers, we demonstrate that novel, rich physics emerge. For…
High fraction of the surface atoms considerably enhances the influence of size and shape on the magnetic and electronic properties of nanoparticles. Shape effects in ferromagnetic nanoparticles are well understood and allow to set and…
We investigate the effect of the size of nanoparticles on the behaviour of equilibrium polymers (Wormlike micelles) and nanoparticle system. The self-organised structures of nanoparticles in the system show a morphological change from…
Motivated to understand the behavior of biological filaments interacting with membranes of various types, we study a theoretical model for the shape and thermodynamics of intrinsically-helical filaments bound to curved membranes. We show…
By means of numerical simulations, we study the influence of confinement on three-dimensional random close packed (RCP) granular materials subject to gravity. The effects of grain shape (spherical or polyhedral) and polydispersity on this…
Intensive concerns about the biosafety of nanomaterials demand the systematic study of the mechanisms about their biological effects. Many biological effects can be attributed to the interaction of nanomaterials with protein and their…
We have investigated the confinement of 3-D vortices in specific cases of Type-II ($\kappa = 2$) nano-superconducting devices. The emergent pattern of vortices greatly depends on the orientation of an applied magnetic field (transverse or…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
Nanoscale polymeric thin films are widely used in diverse applications such as energy devices, flexible electronics and biosensors, where a satisfactory mechanical performance is of vital importance to realize their full functionality. It…