RESUMO
The spin-dependent propagation of electrons in helical nanowires is investigated. We show that the interplay of spin angular momentum and nanowire chirality, under spin-orbit interaction, lifts the symmetry between left and right propagating electrons, giving rise to a velocity asymmetry. The study is based on a microscopic tight-binding model that takes into account the spin-orbit interaction. The continuity equation for the spin-dependent probability density is derived, including the spin nonconserving terms, and quantum dynamics calculations are performed to obtain the electron propagation dynamics. The calculations are applied to the inorganic double-helix SnIP, a quasi-1D material that constitutes a semiconductor with a band gap of â¼1.9 eV. The results, nevertheless, have general validity due to symmetry considerations. The relation of the propagation velocity asymmetry with the phenomena ascribed to the chiral-induced spin selectivity effect is examined.
Assuntos
Elétrons , Semicondutores , Movimento (Física)RESUMO
Chitosan and its highly hydrophilic 1-deoxy-lactit-1-yl derivative (Chitlac) are polysaccharides with increasing biomedical applications. Aimed to unravel their conformational properties we have performed a series of molecular dynamics simulations of Chitosan/Chitlac decamers, exploring different degrees of substitution (DS) of lactitol side chains. At low DS, two conformational regions with different populations are visited, while for DS ≥ 20% the oligomers remain mostly linear and only one main region of the glycosidic angles is sampled. These conformers are (locally) characterized by extended helical "propensities". Helical conformations 32 and 21, by far the most abundant, only develop in the main region. The accessible conformational space is clearly enlarged at high ionic strength, evidencing also a new region accessible to the glycosidic angles, with short and frequent interchange between regions. Simulations of neutral decamers share these features, pointing to a central role of electrostatic repulsion between charged moieties. These interactions seem to determine the conformational behavior of the chitosan backbone, with no evident influence of H-bond interactions. Finally, it is also shown that increasing temperature only slightly enlarges the available conformational space, but certainly without signs of a temperature-induced conformational transition.
Assuntos
Quitosana/química , Lactose/química , Conformação Molecular , Glicosídeos/química , Ligação de Hidrogênio , Simulação de Dinâmica Molecular , Concentração Osmolar , Cloreto de Sódio/química , Álcoois Açúcares/química , Temperatura , Fatores de TempoRESUMO
PURPOSE: We propose a 3D finite-element method for the quantification of vorticity and helicity density from 3D cine phase-contrast (PC) MRI. METHODS: By using a 3D finite-element method, we seamlessly estimate velocity gradients in 3D. The robustness and convergence were analyzed using a combined Poiseuille and Lamb-Ossen equation. A computational fluid dynamics simulation was used to compared our method with others available in the literature. Additionally, we computed 3D maps for different 3D cine PC-MRI data sets: phantom without and with coarctation (18 healthy volunteers and 3 patients). RESULTS: We found a good agreement between our method and both the analytical solution of the combined Poiseuille and Lamb-Ossen. The computational fluid dynamics results showed that our method outperforms current approaches to estimate vorticity and helicity values. In the in silico model, we observed that for a tetrahedral element of 2 mm of characteristic length, we underestimated the vorticity in less than 5% with respect to the analytical solution. In patients, we found higher values of helicity density in comparison to healthy volunteers, associated with vortices in the lumen of the vessels. CONCLUSIONS: We proposed a novel method that provides entire 3D vorticity and helicity density maps, avoiding the used of reformatted 2D planes from 3D cine PC-MRI. Magn Reson Med 79:541-553, 2018. © 2017 International Society for Magnetic Resonance in Medicine.