953 resultados para DFT calculation


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This work shows the method developed to solve the wheel-rail contact problem via a look-up table with a three-dimensional elastic model. This method enables introduction of the two contact point effect on vehicle movement using three-dimensional analysis of surfaces including the influence of the angle of attack. This work presents several dynamic simulations and studies the impact that the introduction of the two contact points on three dimensions has on wear indexes and derailment risk against traditional bidimensional analysis. Furthermore, it studies advantages and disadvantages of using a look-up table against an on-line resolution of the problem.

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In order to investigate the transient thermal stress field in wall-shape metal part during laser direct forming, a FEM model basing on ANSYS is established, and its algorithm is also dealt with. Calculation results show that while the wall-shape metal part is being deposited, in X direction, the thermal stress in the top layer of the wall-shape metal part is tensile stress and in the inner of the wall-shape metal part is compressive stress. The reason causing above-mentioned thermal stress status in the wall-shape metal part is illustrated, and the influence of the time and the processing parameters on the thermal stress field in wall-shape metal part is also studied. The calculation results are consistent with experimental results in tendency.

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In the present paper the measured values of vibrational temperature behind strong shock waves are compared with theoretical ones. The histories of vibrational temperature behind strong shock waves in a shock tube were measured using two monochromators. The test gas was pure nitrogen at 100-300Pa, and the speeds of shock waves were 5.0-6.0km/s. The electronic temperature of N-2(+) was also approximately determined from experiment and compared with the experimental vibrational temperature. The results show that the presented calculational method is effective, and the electronic energy of N2+ is excited much faster than its vibrational energy. One Langmuir probe was used to determine the effective time of region 2. The influence of viscosity in the shock tube is also analyzed.

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A large diameter cylinder inserted in soils is a new type of engineering structures used in offshore and port engineering. The mechanism of its bearing capacity and the analysis of its stability are important to its design and applications. In this paper, the finite element method is used to analyze the reacting forces of the soft soil foundation on the structure under the wave action. A simplified method is proposed, based on the plastic limit method, for the safety and stability analysis. Our analysis shows that the assumptions made in this paper and the mechanism used are reasonable, and the results obtained are appropriate. The calculation method is very efficient and can be used to evaluate main parameters of the structure in its preliminary designs.

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he 1,3-dipolar cycloaddition between glycine-derived azlactones with maleimides is efficiently catalyzed by the dimeric chiral complex [(S-a)-Binap.AuTFA](2). The alanine-derived oxazolone only reacts with tert-butyl acrylate giving anomalous regiochemistry, which is explained and supported by Natural Resonance Theory and Nucleus Independent Chemical Shifts calculations. The origin of the high enantiodiscrimination observed with maleimides and tert-butyl acrylate is analyzed using DFT computed at M06/Lanl2dz//ONIOM(b3lyp/Lanl2dz:UFF) level. Several applications of these cycloadducts in the synthesis of new proline derivatives with a 2,5-trans-arrangement and in the preparation of complex fused polycyclic molecules are described.

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This paper studies the feasibility of calculating strains in aged F114 steel specimens with Fiber Bragg Grating (FBG) sensors and infrared thermography (IT) techniques. Two specimens have been conditioned under extreme temperature and relative humidity conditions making comparative tests of stress before and after aging using different adhesives. Moreover, a comparison has been made with IT tecniques and conventional methods for calculating stresses in F114 steel. Implementation of Structural Health Monitoring techniques on real aircraft during their life cycle requires a study of the behaviour of FBG sensors and their wiring under real conditions, before using them for a long time. To simulate aging, specimens were stored in a climate chamber at 70 degrees C and 90% RH for 60 days. This study is framed within the Structural Health Monitoring (SHM) and Non Destructuve Evaluation (NDE) research lines, integrated into the avionics area maintained by the Aeronautical Technologies Centre (CTA) and the University of the Basque Country (UPV/EHU).

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An approach which combines direct numerical simulation (DNS) with the Lighthill acoustic analogy theory is used to study the potential noise sources during the transition process of a Mach 2.25 flat plate boundary layer. The quadrupole sound sources due to the flow fluctuations and the dipole sound sources due to the fluctuating surface stress are obtained. Numerical results suggest that formation of the high shear layers leads to a dramatic amplification of amplitude of the fluctuating quadrupole sound sources. Compared with the quadrupole sound source, the energy of dipole sound source is concentrated in the relatively low frequency range.

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The calculation of settling speed of coarse particles is firstly addressed, with accelerated Stokesian dynamics without adjustable parameters, in which far field force acting on the particle instead of particle velocity is chosen as dependent variables to consider inter-particle hydrodynamic interactions. The sedimentation of a simple cubic array of spherical particles is simulated and compared to the results available to verify and validate the numerical code and computational scheme. The improvedmethod keeps the same computational cost of the order O(N log N) as usual accelerated Stokesian dynamics does. Then, more realistic random suspension sedimentation is investigated with the help ofMont Carlo method. The computational results agree well with experimental fitting. Finally, the sedimentation of finer cohesive particle, which is often observed in estuary environment, is presented as a further application in coastal engineering.

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Photoelectron angular distributions produced in above-threshold ionization (ATI) are analysed using a nonperturbative scattering theory. The numerical results are in good qualitative agreement with recent measurements. Our study shows that the origin of the jet-like structure arises from the inherent properties of the ATI process and not from the angular momentum of either the initial or the excited states of the atom.