Search results for " Ab-initio calculations"
showing 2 items of 2 documents
Lower mantle hydrogen partitioning between periclase and perovskite : a quantum chemical modelling
2016
Abstract Partitioning of hydrogen (often referred to as H2O) between periclase (pe) and perovskite (pvk) at lower mantle conditions (24–80 GPa) was investigated using quantum mechanics, equilibrium reaction thermodynamics and by monitoring two H-incorporation models. One of these (MSWV) was based on replacements provided by Mg2+ ↔ 2H+ and Si4+ ↔ 4H+; while the other (MSWA) relied upon substitutions in 2Mg2+ ↔ Al3+ + H+ and Si4+ ↔ Al3+ + H+. H2O partitioning in these phases was considered in the light of homogeneous (Bulk Silicate Earth; pvk: 75%–pe:16% model contents) and heterogeneous (Layered Mantle; pvk:78%–pe:14% modal contents) mantle geochemical models, which were configured for lower…
Magnetic field-induced alignment of molecular rotor-shaped cyclophanes
2010
Molecular pinwheels consisting of dipolar substituted cyclophanes in solution can function as free microscopic rotors in the presence of a homogeneous static magnetic field B and a circularly polarized electric field E rotating on a plane containing B. Owing to the high magnetic anisotropy of [26](1,2,3,4,5,6)cyclophane and [36](1,2,3,4,5,6)cyclophane biased by strong ring currents, ∼1 in 105 molecules are expected to align with the C6 symmetry axis perpendicular to a magnetic field of 21 T. The magnetic-field-controlled alignment of rotor-shaped cyclophanes is insignificantly affected by nonpolar solvents, for example, toluene.