Probing the phonon surface interaction by wave packet simulation: effect of roughness and morphology

One way to reduce the lattice thermal conductivity of solids is to induce additional phonon surface scattering through nanostructures. However, how phonons interact with boundaries, especially at the atomic level, is not well understood. In this work, we performed two-dimensional atomistic wave packet simulations to investigate the phonon surface interaction. Emphasis has been given to the angular-resolved phonon reflection at smooth, periodically rough, and amorphous surfaces. We found that the acoustic phonon reflection at a smooth surface is not simply specular. Mode conversion can occur after reflection, and the detailed energy distribution after reflection will dependent on surface condition and polarization of incident phonon. At periodically rough surfaces, the reflected wave packet distribution does not follow the well-known Ziman's model, but shows a nonmonotonic dependence on the depth of surface roughness. When an amorphous layer is attached to the surface, the incident wave packet will be absorbed by the amorphous region, and results in quite diffusive reflection. Our results clearly show that the commonly used specular-diffusive model is not enough to describe the phonon reflection at a periodically rough surface, while an amorphous layer can induce strong diffusive reflection. This work provides a careful analysis of phonon reflection at a surface with different morphology, which is important to a better understanding of thermal transport in various nanostructures.Comment: 15pages, 9 figure

A New Approach to Constrain Black Hole Spins in Active Galaxies Using Optical Reverberation Mapping

A tight relation between the size of the broad-line region (BLR) and optical luminosity has been established in about 50 active galactic nuclei studied through reverberation mapping of the broad Hbeta emission line. The R_blr-L relation arises from simple photoionization considerations. Using a general relativistic model of an optically thick, geometrically thin accretion disk, we show that the ionizing luminosity jointly depends on black hole mass, accretion rate, and spin. The non-monotonic relation between the ionizing and optical luminosity gives rise to a complicated relation between the BLR size and the optical luminosity. We show that the reverberation lag of Hbeta to the varying continuum depends very sensitively to black hole spin. For retrograde spins, the disk is so cold that there is a deficit of ionizing photons in the BLR, resulting in shrinkage of the hydrogen ionization front with increasing optical luminosity, and hence shortened Hbeta lags. This effect is specially striking for luminous quasars undergoing retrograde accretion, manifesting in strong deviations from the canonical R_blr-L relation. This could lead to a method to estimate black hole spins of quasars and to study their cosmic evolution. At the same time, the small scatter of the observed R_blr-L relation for the current sample of reverberation-mapped active galaxies implies that the majority of these sources have rapidly spinning black holes.Comment: 6 pages, 5 figures, to appear in ApJ

Memanti­nium chloride 0.1-hydrate

The crystal structure of the title compound, C12H22N+·Cl−·0.1H2O, consists of (3,5-dimethyl-1-adamantyl)ammonium chloride (memanti­nium chloride) and uncoordinated water mol­ecules. The four six-membered rings of the memanti­nium cation assume typical chair conformations. The Cl− counter-anion links with the memanti­nium cation via N—H⋯Cl hydrogen bonding, forming channels where the disordered crystal water molecules are located. The O atom of the water mol­ecule is located on a threefold rotation axis, its two H atoms symmetrically distributed over six sites; the water mol­ecule links with the Cl− anions via O—H⋯Cl hydrogen bonding

Marbofloxacin

In the title compound, [systematic name: 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl­piperazin-1-yl)-7-oxo-7H-pyrido[1,2,3-ij][1,2,4]benzoxadiazine-6-carb­oxy­lic acid], C17H19FN4O4, the carbonyl and carboxyl groups are coplanar with the quinoline ring, making a dihedral angle of 2.39 (2)°. The piperazine ring adopts a chair conformation and the oxadiazinane ring displays an envelope conformation with the CH2 group at the flap displaced by 0.650 (2) Å from the plane through the other five atoms. The mol­ecular structure exhibits an S(6) ring motif, owing to an intra­molecular O—H⋯O hydrogen bond. In the crystal, weak C—H⋯F hydrogen bonds link mol­ecules into layers parallel to the ab plane

Triamcinolone acetonide acetate

In the crystal structure of the title compound [systematic name: 2-(4b-fluoro-5-hy­droxy-4a,6a,8,8-tetra­methyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodeca­hydro-7,9-dioxa­penta­leno[2,1-a]phenanthren-6b-yl)-2-oxoethyl acetate], C26H33FO7, the mol­ecules are connected by inter­molecular O—H⋯O hydrogen bonds into an infinite supra­molecular chain along the b axis. The mol­ecular framework consists of five condensed rings, including three six-membered rings and two five-membered rings. The cyclo­hexa-2,5-dienone ring is nearly planar [maximum deviation = 0.013 (3) Å], while the cyclo­hexane rings adopt chair conformations. The two five-membered rings, viz. cyclo­pentane and 1,3-dioxolane, display envelope conformations