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A theory for the microscopic structure and the vibrational properties of soft sphere glass at finite temperature is presented. With an effective potential, derived here, the phase diagram and vibrational properties are worked out around the Maxwell critica ...
LiBH4 has been discussed as a promising hydrogen storage material and as a solid-state electrolyte in lithiumion batteries. It contains 18.5 wt% hydrogen and undergoes a structural phase transition at 381K which is associated with a large increase in rotat ...
Solid state diffusion is a very complex mechanism and, up until recent studies, such properties had mainly been conducted by macroscopic methods that do not yield true material properties. This has been a major problem for materials development regarding e ...
LiBH4 contains 18.5 wt% hydrogen and undergoes a structural phase transition (orthorhombic → hexagonal) at 381 K which is associated with a large increase in hydrogen and lithium solid-state mobility. We investigated the hydrogen dynamics in the low temper ...
Identification of kinetic models and estimation of reaction and mass-transfer parameters is an important task for monitoring, control and optimization of industrial processes. A methodology called Extent-based Model Identification has been developed to sep ...
Diffusion across surfaces generally involves motion on a vibrating but otherwise stationary substrate. Here, using molecular dynamics, we show that a layered material such as graphene opens up a new mechanism for surface diffusion whereby adsorbates are ca ...
Double diffusion originates from the markedly different molecular diffusion rates of heat and salt in water, producing staircase structures under favorable conditions. The phenomenon essentially consists of two processes: molecular diffusion across sharp i ...
Diffusion of CO2 in polylactide was modelled by assuming the diffusion coefficient to depend on CO2 concentration, c, according to D[c]=D[0]exp[Ac], where D[0] and A are empirical constants, with the aim of optimizing impregnation of nominally amorphous an ...
Lithiumborohydride (LiBH4) contains 18.5 wt % hydrogen and exhibits a structural phase transition (orthorhombic→ hexagonal) at 381 K, which is associated with a large increase in hydrogen and lithium mobility in the solid. Confining metal hydrides in a nan ...
We present a method which allows quasi-elastic neutron scattering (QENS) at multi-GPa pressures, i.e., pressure conditions which are an order of magnitude higher than possible with QENS till now. The technique uses an opposed-anvil geometry with a sample c ...
