相关论文: New interaction potentials for alkaline earth sili…
Performing molecular dynamics simulations, we find that the structural relaxation dynamics of viscous silica, the prototype of a strong glass former, are spatially heterogeneous and cannot be understood as a statistical bond breaking…
Zeta potentials of several polar protic (water, ethylene glycol, formamide) as well as polar aprotic (dimethyl sulfoxide) liquids were measured in contact with three non-polar surfaces using closed-cell electro-osmosis. The test surfaces…
The mechanical properties of amorphous solids like metallic glasses can be dramatically changed by adding small concentrations (as low as 0.1\%) of foreign elements. The glass-forming-ability, the ductility, the yield stress and the elastic…
Smectite clay minerals have an outsize impact on the response of clay-rich media to common stimuli, such as water imbibition and ion exchange, motivating extensive effort to understand microscopic behaviors resulting from these processes…
A theory is developed to calculate values of the potential energy barriers to structural relaxation in molecular glass formers from the data of static pair correlation function. The barrier height is shown to increase due to increase in…
A systematic review of main physical effects generated by ion exchange in silicate glasses is presented. Ion concentration distributions, residual stress profiles, and refractive index effects are discussed with particular attention on the…
Na-montmorillonite is a natural clay mineral and is available in abundance in nature. The aqueous dispersions of charged and anisotropic platelets of this mineral exhibit non-ergodic kinetically arrested states ranging from soft glassy…
This paper reports on the frictional properties of smooth rubber substrates sliding against rigid surfaces covered with various densities of colloidal nano-particles (average diameter 77 nm). Friction experiments were carried out using a…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
The enhancement of surface diffusion (DS) over the bulk (DV) in metallic glasses (MGs) is well documented and likely to strongly influence the properties of glasses grown by vapor deposition. Here, we use classical molecular dynamics…
Stabilizing gold nanoparticles with tunable surface composition via reactive metal support interactions under ambient conditions remains a significant challenge. We discovered that a reactive glass metal interaction (RGMI) under ambient…
We have theoretically investigated the elastic properties of three topologically identical zeolitic imidazolate frameworks: ZIF-4, ZIF-62 and TIF-4, by means of ab initio calculations. The ZIFs are a subset of metal organic frameworks…
The fundamental properties of valleys are recently attracting growing attention due to electrons in new and topical materials possessing this degree-of-freedom and recent proposals for val-leytronics devices. In silicon MOSFETs, the…
Biological membranes are elastic media in which the presence of a transmembrane protein leads to local bilayer deformation. The energetics of deformation allow two membrane proteins in close proximity to influence each other's equilibrium…
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…
The relation between elasticity and yielding is investigated in a model polymer solid by Molecular-Dynamics simulations. By changing the bending stiffness of the chain and the bond length, semicrystalline and disordered glassy polymers -…
Alkalides possess enhanced nonlinear optical (NLO) responses due to localization of excess electrons on alkali metals. We have proposed a new class of alkalides by sandwiching alkali atoms (M) between two Li3O superalkali clusters at…
Nm-range forces acting between calcite surfaces in water affect macroscopic properties of carbonate rocks and calcite-based granular materials, and are significantly influenced by calcite surface recrystallization. We suggest that the…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…