ABSTRACT
Compression of a magnetic material leads to a change in its magnetic properties. We examine this effect using spin-lattice dynamics for the special case of bcc-Fe, using both single- and poly-crystalline Fe and a bicontinuous nanofoam structure. We find that during the elastic phase of compression, the magnetization increases due to a higher population of the nearest-neighbor shell of atoms and the resulting higher exchange interaction of neighboring spins. In contrast, in the plastic phase of compression, the magnetization sinks, as defects are created, increasing the disorder and typically decreasing the average atom coordination number. The effects are more pronounced in single crystals than in polycrystals, since the presence of defects in the form of grain boundaries counteracts the increase in magnetization during the elastic phase of compression. Also, the effects are more pronounced at temperatures close to the Curie temperature than at room temperature. In nanofoams, the effect of compression is minor since compression proceeds more by void reduction and filament bending-with negligible effect on magnetization-than by strain within the ligaments. These findings will prove useful for tailoring magnetization under strain by introducing plasticity.
ABSTRACT
Natural gas (NG) is an interesting primary fuel; its larger-scale use is hindered by the difficulties of storing it under high pressures or low temperatures; a viable alternative is its storage via physisorption in porous materials. Most NG adsorption studies have focused on adsorption of pure methane, its primary component. Here we investigate the influence of heavier alkanes commonly found in NG (propane, ethane) on the adsorption process. We present the results of extensive molecular dynamics simulations of mixtures of methane-propane and methane-ethane at T = 300 and 400 K and P = 0-1500 bar in slit-shaped pores with interlayer spacings H = 8-20 Å. We observed that heavier hydrocarbons adsorb preferentially but remain mobile, which is promising for the intended application. We also solved a common problem with simulations of molecules with high adsorption affinity: the difficulty to determine their partial pressure. We developed an Arrhenius-type relationship allowing the calculation of these partial pressures from relationships between energy distributions of the different molecules in the simulations in conditions where a direct determination of these is impractical or impossible.
