种植沙生植物--沙棘改善内蒙古地区生态环境

结合内蒙古地区现状，对沙棘的生物学和生态学特性、沙棘属植物化学成分和微量元素及种植沙生植物——沙棘的重要性和必要性进行了详细的研究和探讨。研究表明，沙棘属植物具有极强的生态适应性并富含多种营养成分和生物活性物质，并以耐干旱、耐瘠薄、萌蘖及固氮能力强等特点被称为治理非宜林地水土流失、改善生态环境的先锋树种。种植沙棘是治理内蒙古脆弱生态环境最经济、最有效的措施，是贫瘠的不毛之地发展经济、增加收入的经济树种。另外．种植沙棘的技术简便，容易掌握，投资少，见效快。     

Interrupted Baeyer–Villiger Rearrangement: Building A Stereoelectronic Trap for the Criegee Intermediate

The instability of hydroxy peroxyesters, the elusive Criegee intermediates of the Baeyer–Villiger rearrangement, can be alleviated by selective deactivation of the stereoelectronic effects that promote the 1,2‐alkyl shift. Stable cyclic Criegee intermediates constrained within a five‐membered ring can be prepared by mild reduction of the respective hydroperoxy peroxyesters (β‐hydroperoxy‐β‐peroxylactones) which were formed in high yields in reaction of β‐ketoesters with BF₃?Et₂O/H₂O₂.     

First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(1 1 1) surface

The interaction of formaldehyde with the clean and atomic oxygen-covered Cu(1 1 1) surfaces has been studied by means of cluster model density functional calculations in which Cu₂₂(14,8) is used to represent the perfect Cu(1 1 1) surface. The calculations point towards a η¹-H₂CO---O orientation with the oxygen atom almost on top of a copper surface atom. The formaldehyde adsorption energy is of 22–25 kJ/mol and the internal geometry of adsorbed formaldehyde is almost identical to that of the molecule in the gas-phase. The C---O bond is almost parallel to the surface and the conformation with the molecular plane normal to the surface is slightly preferred to the conformation with the molecular plane nearly parallel to the surface. A Cu₂₂---O model where atomic oxygen is adsorbed on a fcc hollow site was used to study the co-adsorption and reaction of formaldehyde with atomic oxygen. Oxygen co-adsorption has a dramatic effect on the formaldehyde adsorption energy which is increased by 50%. The calculated energy barrier for the formation of the dioxymethylene intermediate species through the H₂CO+O→H₂CO₂ reaction is of 36 kJ/mol.     

The search for a new model structure of β-Factor XIIa

We present the search for a new model of -factor XIIa, a blood coagulation enzyme, with an unknown experimental 3D-structure. We decided to build not one but three different models using different homologous proteins as well as different techniques and different modellers. Additional studies, including extensive molecular dynamics simulations on the solvated state, allowed us to draw several conclusions concerning homology modelling, in general, and -factor XIIa, in particular.     

Elemental Analysis of Phytotherapeutic Products by Inductively Coupled Plasma–Tandem Mass Spectrometry

A procedure for the determination of As, Cd, Cr, Ni, Pb, and V in phytotherapy medicines by inductively coupled plasma–tandem mass spectrometry is reported. The use of tandem mass spectrometry with oxygen into an octopole reaction system at various gas flow rates and the combination of on-mass and mass-shift modes was evaluated. Cadmium, Cr, Ni, and Pb were determined as free atomic ions while As and V were determined as the oxides AsO⁺ and VO⁺ in the same run. Samples were prepared by microwave-assisted digestion with dilute nitric acid and hydrogen peroxide. Two plant-certified reference materials (apple leaves and tomato leaves) were used to check the accuracy. For tandem mass spectrometry with 0.5?mL min^?1 O₂, recoveries in the 85–113% were typically obtained and no statistical differences were observed at the 95% confidence level (t-test) in comparison with the certified values. Using these conditions, the limits of detection for the method were 0.01, 0.0002, 0.008, 0.008, 0.003, and 0.002?µg g^?1 for As, Cd, Cr, Ni, Pb, and V, respectively. The procedure was used for the analysis of four phytotherapic drugs and the determined concentrations were up to 0.168?µg g^?1 As, 0.03?µg g^?1 Cd, 0.82?µg g^?1 Cr, 1.18?µg g^?1 Ni, 0.52?µg g^?1 Pb, and 2.4?µg g^?1 V with average precision values of 8% as the relative standard deviation. The found concentrations were compared with limits proposed in official guidelines and, in most cases, the values were below the maximum limits allowed.     

Grid structure impact in sparse point representation of derivatives

In the Sparse Point Representation (SPR) method the principle is to retain the function data indicated by significant interpolatory wavelet coefficients, which are defined as interpolation errors by means of an interpolating subdivision scheme. Typically, a SPR grid is coarse in smooth regions, and refined close to irregularities. Furthermore, the computation of partial derivatives of a function from the information of its SPR content is performed in two steps. The first one is a refinement procedure to extend the SPR by the inclusion of new interpolated point values in a security zone. Then, for points in the refined grid, such derivatives are approximated by uniform finite differences, using a step size proportional to each point local scale. If required neighboring stencils are not present in the grid, the corresponding missing point values are approximated from coarser scales using the interpolating subdivision scheme. Using the cubic interpolation subdivision scheme, we demonstrate that such adaptive finite differences can be formulated in terms of a collocation scheme based on the wavelet expansion associated to the SPR. For this purpose, we prove some results concerning the local behavior of such wavelet reconstruction operators, which stand for SPR grids having appropriate structures. This statement implies that the adaptive finite difference scheme and the one using the step size of the finest level produce the same result at SPR grid points. Consequently, in addition to the refinement strategy, our analysis indicates that some care must be taken concerning the grid structure, in order to keep the truncation error under a certain accuracy limit. Illustrating results are presented for 2D Maxwell’s equation numerical solutions.     

Study of a finite element method for the time-dependent generalized Stokes system associated with viscoelastic flow

A three-field finite element scheme designed for solving systems of partial differential equations governing time-dependent viscoelastic flows is studied. Once a classical backward Euler time discretization is performed, the resulting three-field system of equations allows for a stable approximation of velocity, pressure and extra stress tensor, by means of continuous piecewise linear finite elements, in both two- and three- dimensional space. This is proved to hold for the linearized form of the system. An advantage of the new formulation is the fact that it provides an algorithm for the explicit iterative resolution of system nonlinearities. Convergence in an appropriate sense applying to these three flow fields is demonstrated.     

Building the Additive Utility Functions for CAD-UFRJ Evaluation Staff Criteria

This paper presents an application of the UTA method for building utility functions for the evaluation criteria defined by the Staff Evaluation Commission (CAD) of the Rio de Janeiro Federal University (UFRJ). Every year, the CAD-UFRJ gives the staff evaluation results for each Postgraduate Engineering Programme. However, the method used to generate the staff evaluation is assumed unknown. Trying to find the CAD-UFRJ preference structure, the evaluation results supplied by CAD-UFRJ are used to apply the UTA method. Some additional information obtained from the CAD-UFRJ data is incorporated in the optimal solutions analysis.     

Integer programming techniques for the nurse rostering problem

This work presents integer programming techniques to tackle the problem of the International Nurse Rostering Competition. Starting from a compact and monolithic formulation in which the current generation of solvers performs poorly, improved cut generation strategies and primal heuristics are proposed and evaluated. A large number of computational experiments with these techniques produced the following results: the optimality of the vast majority of instances was proved, the best known solutions were improved by up to 15 % and strong dual bounds were obtained. In the spirit of reproducible science, all code was implemented using the Computational Infrastructure for Operations Research.