Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections

The equilibrium structure of acetylene (also named ethyne) has been reinvestigated to resolve the small discrepancies noted between different determinations. The size of the system as well as the large amount of available experimental data provides the quite unique opportunity to check the magnitude and relevance of various contributions to equilibrium structure as well as to verify the accuracy of experimental results. With respect to pure theoretical investigation, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, inclusion of core correlation effects as well as relativistic and diagonal Born-Oppenheimer corrections. In particular, it is found that the extrapolation to the complete basis set limit, the inclusion of higher excitations in the electronic-correlation treatment and the relativistic corrections are of the same order of magnitude. It also appears that a basis set as large as a core-valence quintuple-zeta set is required for accurately accounting for the inner-shell correlation contribution. From a pure experimental point of view, the equilibrium structure has been determined using very accurate rotational constants recently obtained by a global analysis (that is to say that all non-negligible interactions are explicitely included in the Hamiltonian matrix) of rovibrational spectra. Finally, a semi-experimental equilibrium structure (where the equilibrium rotational constants are obtained from the experimental ground state rotational constants and computed rovibrational corrections) has been obtained from the available experimental ground-state rotational constants for ten isotopic species corrected for computed vibrational corrections. Such a determination led to the revision of the ground-state rotational constants of two isotopologues, thus showing that structural determination is a good method to identify errors in experimental rotational constants. The three structures are found in a very good agreement, and our recommended values are rCC 120.2958(7) pm and rCH 106.164(1) pm. © 2011 American Institute of Physics.

Dinámica y consecuencias del cambio en la cobertura y el uso del suelo en el Chaco semi-árido

La deforestación en Sudamérica afecta principalmente a tres ecosistemas: El Cerrado en Brasil, la selva de Chiquitanos en Bolivia y el Gran Chaco en Bolivia, Paraguay y Argentina, siendo en estos dos últimos países en donde ocurren las mayores transformaciones del paisaje para la producción de commodities para exportación. En la presente tesis, para la porción Noroeste del Chaco Argentino, se analizó la dinámica de cambios de los últimos 30 años; se evaluó la ocurrencia del modelo cambio de uso del suelo denominado "Transición Forestal"; se estudió la influencia de factores locales que controlan la localización de desmontes; y se cuantificó el impacto de dicha transformación sobre el nivel de provisión de servicios ecosistémicos intermedios relativos a la dinámica del C. En el período 1977-2007 ocurrieron cambios que alcanzaron más del 26 por ciento del área de estudio. Los desmontes para actividad agropecuaria alcanzaron un total de 4,5 millones ha, de los cuales el 53 por ciento ocurrieron en el último período (1997-07), siendo los bosques secos y los pastizales las coberturas más afectadas. De continuar con esta tendencia, ocurrirá una inversión del paisaje en un periodo comprendido entre 40 y 100 años, en donde la actividad agropecuaria comenzaría a ser dominante en el paisaje chaqueño. No están ocurriendo ninguno de los modelos de cambios de uso del suelo de compatibilización de producción-conservación discutidos en esta tesis: (a) "Transición Forestal" (Forest Transition), (b) "separación-territorial" (land-sparing); o (c) "integración-territorial" (land-sharing). Se propone un nuevo modelo de cambio de uso de suelo que probablemente se verifica en otras regiones del Gran Chaco Americano, al que se denominó "modelo tipo Tsunami" por sus características de avance en forma de ola, que a su paso homogeniza el paisaje bajo el punto de vista estructural y funcional.

Host species of bees from the tribe Meliponini Nest in semi - arid Chaco forest near Las Lomitas, Formosa (Argentina)

p.85-91

Host species of bees from the tribe Meliponini Nest in semi - arid Chaco forest near Las Lomitas, Formosa (Argentina)

p.85-91

Dinámica y consecuencias del cambio en la cobertura y el uso del suelo en el Chaco semi-árido

La deforestación en Sudamérica afecta principalmente a tres ecosistemas: El Cerrado en Brasil, la selva de Chiquitanos en Bolivia y el Gran Chaco en Bolivia, Paraguay y Argentina, siendo en estos dos últimos países en donde ocurren las mayores transformaciones del paisaje para la producción de commodities para exportación. En la presente tesis, para la porción Noroeste del Chaco Argentino, se analizó la dinámica de cambios de los últimos 30 años; se evaluó la ocurrencia del modelo cambio de uso del suelo denominado "Transición Forestal"; se estudió la influencia de factores locales que controlan la localización de desmontes; y se cuantificó el impacto de dicha transformación sobre el nivel de provisión de servicios ecosistémicos intermedios relativos a la dinámica del C. En el período 1977-2007 ocurrieron cambios que alcanzaron más del 26 por ciento del área de estudio. Los desmontes para actividad agropecuaria alcanzaron un total de 4,5 millones ha, de los cuales el 53 por ciento ocurrieron en el último período (1997-07), siendo los bosques secos y los pastizales las coberturas más afectadas. De continuar con esta tendencia, ocurrirá una inversión del paisaje en un periodo comprendido entre 40 y 100 años, en donde la actividad agropecuaria comenzaría a ser dominante en el paisaje chaqueño. No están ocurriendo ninguno de los modelos de cambios de uso del suelo de compatibilización de producción-conservación discutidos en esta tesis: (a)"Transición Forestal" (Forest Transition), (b)"separación-territorial" (land-sparing); o (c)"integración-territorial" (land-sharing). Se propone un nuevo modelo de cambio de uso de suelo que probablemente se verifica en otras regiones del Gran Chaco Americano, al que se denominó "modelo tipo Tsunami" por sus características de avance en forma de ola, que a su paso homogeniza el paisaje bajo el punto de vista estructural y funcional.

Viscoelastic flow through a planar contraction using a semi-Lagrangian finite volume method

A semi-Lagrangian finite volume scheme for solving viscoelastic flow problems is presented. A staggered grid arrangement is used in which the dependent variables are located at different mesh points in the computational domain. The convection terms in the momentum and constitutive equations are treated using a semi-Lagrangian approach in which particles on a regular grid are traced backwards over a single time-step. The method is applied to the 4 : 1 planar contraction problem for an Oldroyd B fluid for both creeping and inertial flow conditions. The development of vortex behaviour with increasing values of We is analyzed.

Conservative semi-Lagrangian finite volume schemes

Semi-Lagrangian finite volume schemes for the numerical approximation of linear advection equations are presented. These schemes are constructed so that the conservation properties are preserved by the numerical approximation. This is achieved using an interpolation procedure based on area-weighting. Numerical results are presented illustrating some of the features of these schemes.

A semi-Lagrangian finite volume method for Newtonian contraction flows

A new finite volume method for solving the incompressible Navier--Stokes equations is presented. The main features of this method are the location of the velocity components and pressure on different staggered grids and a semi-Lagrangian method for the treatment of convection. An interpolation procedure based on area-weighting is used for the convection part of the computation. The method is applied to flow through a constricted channel, and results are obtained for Reynolds numbers, based on half the flow rate, up to 1000. The behavior of the vortex in the salient corner is investigated qualitatively and quantitatively, and excellent agreement is found with the numerical results of Dennis and Smith [Proc. Roy. Soc. London A, 372 (1980), pp. 393-414] and the asymptotic theory of Smith [J. Fluid Mech., 90 (1979), pp. 725-754].

AC & DC magnetic levitation and semi-levitation modelling

This work presents computation analysis of levitated liquid thermal and flow fields with free surface oscillations in AC and DC magnetic fields. The volume electromagnetic force distribution is continuously updated with the shape and position change. The oscillation frequency spectra are analysed for droplets levitation against gravity in AC and DC magnetic fields at various combinations. For larger volume liquid metal confinement and melting the semi-levitation induction skull melting process is simulated with the same numerical model. Applications are aimed at pure electromagnetic material processing techniques and the material properties measurements in uncontaminated conditions.

The semi-automatic parallelisation of scientific application codes using a computer aided parallelisation toolkit

The shared-memory programming model can be an effective way to achieve parallelism on shared memory parallel computers. Historically however, the lack of a programming standard using directives and the limited scalability have affected its take-up. Recent advances in hardware and software technologies have resulted in improvements to both the performance of parallel programs with compiler directives and the issue of portability with the introduction of OpenMP. In this study, the Computer Aided Parallelisation Toolkit has been extended to automatically generate OpenMP-based parallel programs with nominal user assistance. We categorize the different loop types and show how efficient directives can be placed using the toolkit's in-depth interprocedural analysis. Examples are taken from the NAS parallel benchmarks and a number of real-world application codes. This demonstrates the great potential of using the toolkit to quickly parallelise serial programs as well as the good performance achievable on up to 300 processors for hybrid message passing-directive parallelisations.

Semi-Parametric Analysis of Extreme Forest Fires

Forest fires can cause extensive damage to natural resources and properties. They can also destroy wildlife habitat, affect the forest ecosystem and threaten human lives. In this paper incidences of extreme wildland fires are modelled by a point process model which incorporates time-trend. A model based on a generalised Pareto distribution is used to model data on acres of wildland burnt by extreme fire in the US since 1825. A semi-parametric smoothing approach, which is very useful in exploratory analysis of changes in extremes, is illustrated with the maximum likelihood method to estimate model parameters.

Modeling and experiments on an isothermal fatigue test for solder joints

This paper investigates an isothermal fatigue test for solder joints developed at the NPL. The test specimen is a lap joint between two copper arms. During the test the displacement at the ends of the copper are controlled and the force measured. The modeling results in the paper show that the displacement across the solder joint is not equal to the displacement applied at the end of the specimen. This is due to deformation within the copper arms. A method is described to compensate for this difference. The strain distribution in the solder was determined by finite element analysis and compared to the distribution generated by a theoretical 'ideal' test which generates an almost pure shear mode in the solder. By using a damage-based constitutive law the shape of the crack generated in the specimen has been predicted for both the actual test and the ideal pure shear test. Results from the simulations are also compared with experimental data using SnAgCu solder.