Related papers: Direct ab initio MD simulation of silver ion diffu…
We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…
We propose a first principle computation of the thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
In this chapter, a study of the glass transitions in colloidal systems is presented, in connection with gelation, mainly from theoretical and simulation results. Mode Coupling Theory, which anticipated the existence of attraction driven…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
The light absorption of [001] grown single-crystalline silicon wafers can be enhanced by chemical etching with potassium hydroxide resulting in a pyramid-like surface texture. Alongside this advantageous property in the context of solar…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
The sol-gel silica glasses doped with copper selenide nanoparticles were studied through small-angle neutron scattering (SANS) and transmission electron microscopy. SANS intensities demonstrate the complicated dependence on the scattering…
Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic…
Theoretical and experimental evidence of light driven structuring of glasses is presented. We show that light overcomes Coulomb repulsion and effective electron-electron interaction in glasses under strong light pumping becomes attractive.…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Motivated by contact resistance on the front side of a crystalline silicon solar cell, we formulate and analyse a two-dimensional mathematical model for electron flow across a poorly conducting (glass) layer situated between silver…
We employ ab initio molecular dynamics to simulate the response of hydrogenated amorphous silicon to light exposure (Staebler-Wronski effect). We obtain improved microscopic understanding of PV operation, compute the motion of H atoms, and…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Interacting magnetic nanoparticles display a wide variety of magnetic behaviors that are now being gathered in the emerging field of 'supermagnetism.' We have investigated how the out-of-equilibrium dynamics in the disordered superspin…
We investigate a metallic glass-forming (GF) material (Al90Sm10) exhibiting a fragile-strong (FS) glass-formation by molecular dynamics simulation to better understand this highly distinctive pattern of glass-formation in which many of the…
The internal dynamics of active gels, both in artificial (in-vitro) model systems and inside the cytoskeleton of living cells, has been extensively studied by experiments of recent years. These dynamics are probed using tracer particles…