Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum     

Yves Noel  Raffaella Demichelis  Fabien Pascale  Piero Ugliengo  Roberto Orlando  Roberto Dovesi 《Physics and Chemistry of Minerals》2009,36(1):47-59

The structure and vibrational spectrum of boehmite have been investigated at the quantum-mechanical level with the CRYSTAL code, using a Gaussian-type basis set and the B3LYP Hamiltonian. Three space groups are considered in this study: Cmcm, Cmc2₁, P2₁/c. Cmcm turns out to correspond to a transition state, whereas Cmc2₁ and P2₁/c are minimum energy structures. The difference among them is the position of H atoms only, the Al-O frame being essentially the same. Harmonic frequencies at the Γ point have been computed. The comparison between calculated and experimental frequencies shows a good agreement for the Al-O part of the spectrum (under 790 cm⁻¹). For the Al-OH bending modes (800–1,300 cm⁻¹) an absolute differences of 50–100 cm⁻¹ is observed; for the OH stretching modes (3,200–3,500 cm⁻¹) it increases to 120–200 cm⁻¹: anharmonicity is large because OH groups are involved in strong hydrogen bonds.  相似文献   

Monolithic or hierarchical star formation? A new statistical analysis     

Marios Kampakoglou  Roberto Trotta  Joseph Silk 《Monthly notices of the Royal Astronomical Society》2008,384(4):1414-1426

  相似文献   

Dark matter content and internal dynamics of NGC 4697: nmagic particle models from slit data and planetary nebula velocities     

Flavio De Lorenzi  Ortwin Gerhard  Roberto P. Saglia  Niranjan Sambhus  Victor P. Debattista †  Maurilio Pannella  Roberto H. Méndez 《Monthly notices of the Royal Astronomical Society》2008,385(4):1729-1748

  相似文献   

Integration schemes with substepping algorithms for creep analysis in geomaterials     

Roberto Quevedo  Pedro Firme  Deane Roehl 《国际地质力学数值与分析法杂志》2019,43(7):1467-1487

This paper describes a robust and efficient methodology for predicting displacements, deformations, and stresses in geomaterials that are susceptible to creep. The methodology is based on two integration schemes, which consider substepping algorithms. The first scheme is used for integrating space-time relations in a global sense, whereas the second scheme is used for integrating stress-stain relations in a local sense. Different from previous studies, both integration schemes are easy to implement and general in the sense that they can be applied to any type of creep law. Through an in-house finite element simulator, several numerical tests are performed. They include triaxial and wellbore closure analyses considering soft soils and salt rocks. The results show that the combination of both schemes leads to stable and accurate solutions with reduced computational time.  相似文献   

Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations     

Alessandro Erba  Agnes Mahmoud  Roberto Orlando  Roberto Dovesi 《Physics and Chemistry of Minerals》2014,41(2):161-162

  相似文献   

Premature dismissal of high-redshift elliptical galaxies     

Raul Jimenez  Amancio C. S. Friaça  James S. Dunlop  Roberto J. Terlevich  John A. Peacock  Louisa A. Nolan 《Monthly notices of the Royal Astronomical Society》1999,305(1):L16-L20

  相似文献   

A study of the new X-ray transient RXTE J2123−058 during its post-outburst state     

Roberto Soria  Kinwah Wu  Duncan K. Galloway 《Monthly notices of the Royal Astronomical Society》1999,309(2):528-532

We carried out I , R , V and B photometric observations of the neutron star X-ray binary RXTE J2123−058 shortly after the end of the X-ray outburst in mid-1998. We adopt the low-mass binary model to interpret our observations. After folding our data on the 0.24 821‐d orbital period, and correcting for the steady brightness decline following the outburst, we observed sinusoidal oscillations with hints of ellipsoidal modulations which became progressively more evident. Our data also show that the decline in brightness was faster in the V band than in the R and I bands. This suggests both the cooling of an irradiation-heated secondary star and the fading of an accretion disc over the nights of our observations.  相似文献   

Contraction of Radiating Shell in Classical and Post-NewtonianApproximation     

Fernando Santoro  Roberto Aquilano  David Ibaceta 《Astrophysics and Space Science》1999,268(4):469-474

A semi-numeric method was used to study the evolution of a general-relativistic radiating shell in its Post-Newtonian and Newtonian approximations. The solutions, where the main parameters are given reasonable values, show that a relativistic effect can be found in X-ray-burster-like objects. This revised version was published online in July 2006 with corrections to the Cover Date.  相似文献   

A 4D variational assimilation scheme with partition method for nearshore wave models     

Qingyang Song  Roberto Mayerle 《Ocean Dynamics》2017,67(8):989-1002

This paper summarizes the development steps of a 4D variational assimilation scheme for nearshore wave models. A partition method is applied for adjusting both wave boundary conditions and wind fields. Nonstationary conditions are assimilated by providing defined correlations of model inputs in time. The scheme is implemented into the SWAN model. Twin experiments covering both stationary and nonstationary wave conditions are carried out to assess the adequacy of the proposed scheme. Stationary experiments are carried out considering separately windsea, swells, and mixed sea. Cost functions decline to less than 5% and RMS spectrum errors are reduced to less than 10%. The nonstationary experiment covers 1 day simulation under mixed wave conditions with assimilation windows of 3 h. RMS spectrum errors are reduced to less than 10% after 30 iterations in most assimilation windows. The results show that for spacially uniform model inputs, model accuracy is improved notably by the assimilation scheme throughout the computational domain. It is found that under wave conditions in which observed spectra can be well classified, the assimilation scheme is able to improve model results significantly.  相似文献   

Paleomagnetism and magnetic fabrics of Mio-Pliocene hypabyssal rocks of the Combia event,Colombia: tectonic implications     

Victor A. Piedrahita  Roberto S. Molina-Garza  Gloria M. Sierra  José F. Duque-Trujillo 《Studia Geophysica et Geodaetica》2017,61(4):772-800

Mio-Pliocene hypabyssal rocks of the Combia event in the Amagá basin (NW Andes-Colombia), contain a deformational record of the activity of the Cauca-Romeral fault system, and the interaction of terranes within the Choco and northern Andean blocks. Previous paleomagnetic studies interpreted coherent counterclockwise rotations and noncoherent modes of rotation about horizontal axes for the Combia intrusives. However, rotations were determined from in-situ paleomagnetic directions and the existing data set is small. In order to better understand the deformational features of these rocks, we collected new paleomagnetic, structural, petrographic and magnetic fabric data from well exposed hypabyssal rocks of the Combia event. The magnetizations of these rocks are controlled by a low-coercivity ferromagnetic phase. Samples respond well to alternatingfield demagnetization isolating a magnetization component of moderate coercivity. These rocks do not have ductile deformation features. Anisotropy of magnetic susceptibility and morphotectonic analysis indicate that rotation about horizontal axes is consistently to the south-east, suggesting the need to apply a structural correction to the paleomagnetic data. The relationships between magnetic foliations and host-rock bedding planes indicate tectonic activity initiated before ~10 Ma. We present a mean paleomagnetic direction (declination D = 342.8°, inclination I = 12.1°, 95% confidence interval α₉₅ = 12.5°, precision parameter k = 8.6, number of specimens n = 18) that incorporates structural corrections. The dispersion S = 27° of site means cannot be explained by secular variation alone, but it indicates a counterclockwise rotation of 14.8° ± 12.7° relative to stable South America. Paleomagnetic data within a block bounded by the Sabanalarga and Cascajosa faults forms a more coherent data set (D = 336.5°, I = 17.4°, α₉₅ = 11.7°, k = 12.5, n = 14), which differs from sites west of the Sabanalarga fault and shows a rotation about a vertical axis of 20.2° ± 10.7°. Deformation in the Amagá basin may be tentatively explained by the obduction of the Cañas Gordas terrane over the northwestern margin of the northern Andean block. However, it can also be related to the local effects of the Cauca-Romeral fault system.  相似文献