Related papers: Cluster Fragments in Amorphous Phosphorus and thei…
Topological phases of matter are often understood and predicted with the help of crystal symmetries, although they don't rely on them to exist. In this chapter we review how topological phases have been recently shown to emerge in amorphous…
Osmium, the least compressible metal, has recently been observed to undergo abrupt changes in the c/a ratio at extreme pressures. These are claimed to provide evidence for two unusual electronic behaviors: a crossing of the semicore 4f and…
We study a model of interacting particles in two dimensions to address the relation between crystal-crystal transformations and pressure-induced amorphization. On increasing pressure at very low temperature, our model undergoes a…
After summarizing the phenomenology of pressure amorphization (PA), we present a theory of PA based on the notion that one or more branches of the phonon spectrum soften and flatten with increasing pressure. The theory expresses the…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
The close packing density of log-normal and bimodal distributed, surface-adsorbed particles or discs in 2D is studied by numerical simulation. For small spread in particle size, the system orders in a polycrystalline structure of hexagonal…
Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
The extent of contact and solvent shared ion pairs of phosphate groups with Na$^+$, Ca$^{2+}$ and Mg$^{2+}$ ions in aqueous environment and their relevance for the stability of polyanionic DNA and RNA structures is highly debated. Employing…
We investigate the behavior of amorphous silicon under hydrostatic compression using molecular simulations. During compression, amorphous silicon undergoes a discontinuous nonequilibrium transition from a low-density to a high-density…
Polymers with the same chemical composition can provide different properties by reducing the dimension or simply by altering their nanostructure. Recent literature works report hundreds of examples of advances methods in the fabrication of…
The effect of increasing structural disorder on the distribution of contact forces P(f), inside three dimensional particle assemblies is systematically studied using computer simulations of model granular packings. Starting from a…
Key features of the mechanical response of amorphous particulate materials, such as foams, emulsions, and granular media, to applied stress are determined by the frequency and size of particle rearrangements that occur as the system…
We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters…
Our investigations on porous Si show that on increase of pressure it undergoes crystalline phase transitions instead of pressure induced amorphization - claimed earlier, and the amorphous phase appears only on release of pressure. This…
Space-filling assemblies of athermal hydrophobic particles floating at an air-water interface, called particle rafts, are shown to undergo an unusual phase transition between two i.e., a low density `less-rigid and a high density…
In this work we perform atomistic model potential molecular dynamics simulations by means of state-of-the art force-fields to study the implantation of a single Au nanocluster on a Polydimethylsiloxane substrate. All the simulations have…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Based on a description of an amorphous solid as a collection of coupled nanosize molecular clusters referred as basic blocks, we analyse the statistical properties of its Hamiltonian. The information is then used to derive the ensemble…
Brownian Dynamics is used to study self-assembly in a hybrid system of istotropic particles (IPs), combined with anisotropic building blocks that represent special "designer particles". Those are modeled as spherical patchy particles (PPs)…