Related papers: Ion exchange in silicate glass: mass average inter…
In diffusion processes of solid materials, such as in the classical thermal shock problem and the recent lithium ion battery, the maximum diffusion induced stress (DIS) is a very important quantity. However a widely accepted, accurate and…
Solid polymer electrolytes exhibit ion conduction and high mechanical properties, thus are promising materials for future energy storage devices. The ion conductivity in an SPE is intricately connected to salt ion distribution in the…
Diffusivity, a measure for how rapidly a fluid self-mixes, shows an intimate, but seemingly fragmented, connection to thermodynamics. On one hand, the "configurational" contribution to entropy (related to the number of mechanically-stable…
We analyze in details how the anomalous drift and diffusion properties of a particle evolving in an aging medium can be interpreted in terms of an effective temperature of the medium. From an experimental point of view, independent…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
We present a detailed analysis of the ion hopping dynamics and the related nearby oxygen dynamics in a lithium meta silicate glass via molecular dynamics simulation. For this purpose we have developed numerical techniques to identify ion…
The mean square displacement and instantaneous diffusion coefficient for different configurations of charged particles in stochastic motion are calculated by numerically solving the associated equations of motion. The method is suitable for…
We construct a coarse-grained molecular dynamics model based on poly(ethylene oxide) and lithium bis-(trifluoromethane)sulfonimide salt to examine the combined effects of temperature and salt concentration on the transport properties. Salt…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
We present a theory for the dynamics of a binary mixture with particle size swaps. The theory is based on a factorization approximation similar to that employed in the mode-coupling theory of glassy dynamics. The theory shows that, in…
Molecular dynamics simulations have been used to study the mechanism of ion beam mixing in metal bilayers. We are able to explain the ion induced low-temperature phase stability and melting behavior of bilayers using only a simple ballistic…
Metals in the diffuse, ionized gas at the boundary between the Milky Way's interstellar medium (ISM) and circumgalactic medium (CGM), known as the disk-halo interface (DHI), are valuable tracers of the feedback processes that drive the…
The question about the existence of a structural glass transition in two dimensions is studied using mode coupling theory (MCT). We determine the explicit d-dependence of the memory functional of mode coupling for one-component systems.…
The mode-coupling theory for ideal glass transitions in simple systems is generalized to a theory for the glassy dynamics of molecular liquids using the density fluctuations of the sites of the molecule's constituent atoms as the basic…
The diffusion coefficient of a circular shaped inclusion in a liquid membrane is investigated by taking into account the interaction between membranes and bulk solvents of arbitrary thickness. As illustrative examples, the diffusion…
Diffusion of ions due to temperature gradients (known as thermal diffusion) in charged nanochannels is of interest in several engineering fields, including energy recovery and environmental protection. This paper presents a fundamental…
The effects of flexibility and chemical composition in the variation of the glass transition temperature are obtained by using the Lindemann criteria, that relates melting temperature with atomic vibrations. Using this criteria and that…
To test basic assumptions inherent to most theories of molecular liquids and glasses, Infrared spectroscopy is carried out on short polyalcohols at temperatures ranging from far above to far below their glass transition. By analyzing…
Melting is well understood in terms of the Lindemann criterion, essentially stating that crystalline materials melt when the thermal vibrations of their atoms become such vigorous that they shake themselves free of the binding forces.…
The interdiffusion coefficients are estimated either following the Wagner's method expressed with respect to the composition (mol or atomic fraction) normalized variable after considering the molar volume variation or the den Broeder's…