Application of the chemical mechanism adaptation programme CHEMATA for the design of chemical mechanisms

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The primary damage formation in Mo is investigated using molecular dynamics (MD) simulation with embedded-defect (ED) and embedded-atom method (EAM) interatomic potentials. The former is similar in spirit to the latter but includes an approximate treatment of bond directionality in the many-body interaction. MD simulations are used to calculate threshold displacement energy as function of crystallographic orientation and displacement cascade evolution resulting from primary knock-on atoms (PKAs) with energi

Three different existing steady-state models with quantum correction for simulating the resonant tunnelling diode are summarized. Numerical methods and a theoretical argument for one of the models are briefly described. Results of simulation axe focused on the capability of reproducing the negative differential resistivity.

Large-scale molecular dynamics of cascade production of the primary damage state are performed in fcc nanocrystalline Ni of average grain diameters of 5 and 12 nm. Primary knock-on atom kinetic energies of 5-30 keV are simulated. During the thermal spike phase, significant atomic motion towards the surrounding grain boundary structure is observed, characterized by many replacement-collision sequences. Upon resolidification, the excess volume condenses to form vacancy dominated defects with a complex partial

[Pt-3(mu-CO)(3)(PPh3)(3)] was prepared in high yield by the reaction of [Pt-3(mu-CO)(3)(PPh3)(4)] with H2O2. The carbonyl ligands in [Pt-3(mu-CO)(3)(PR3)(3)] (PR3 = PPh3, PPh(2)Bz, PCy3, P'Pr-3) may be completely replaced by sulfur dioxide to give [Pt-3(mu-SO2)(3)(PR3)(3)] or partially by one SO2 to give [Pt-3(mu-CO)(2)(mu-SO2)(PR3)(3)] (PR3 = PCy3 and (PPr3)-Pr-i). On the other hand, the addition of one molar equivalent of carbon monoxide to [Pt-3(mu-SO2)(3)(PR3)(3)] (PR3 = PCy3, (PPr3)-Pr-i) gave the comp

The paper deals with the main problems to solve in order to simulate precisely the behavior of complex power systems with mixed elements (power components and digital regulation devices). A simulation tool developed at the Swiss Federal Institute of Technology is shortly described. Finally, an industrial application of an induction motor fed by a three-level inverter tuned with a DTC (Direct Torque Control) is presented.

We present an image-based rendering technique to represent virtual humans in real-time. Though we deal only with virtual humans, the concept can be applied to any articulated character. Our technique is termed animated impostors because it extends the notion of dynamic impostors to take into account changes in the character's appearance. We also show how impostors can be embedded into large-scale simulations/applications

The reaction between the hydroxyl radical and the nitrogen dioxide radical in the gas phase has been studied with ab initio mol. dynamics simulations based on d. functional theory. Nitric acid HONO2 and cis-cis peroxynitrous acid ONOOH are formed spontaneously, whereas for the formation of the corresponding trans-perp conformer of peroxynitrous acid, a barrier is obsd. The relative energetics of the different conformers of ONOOH are in good agreement with MP2 results. The same holds for the structural prope

Analysis of the deflection of a circular membrane under differential pressure (bulge test) is a well-known method of determining the elastic properties of thin films. However, analytical models always suffer from simplifying hypotheses. In this study we present a new approach, based on numerical modeling, to interpret pressure-deflection curves. By adjusting Young’s modulus and Poisson’s ratio in the simulation program, it is possible to reproduce the experimental curves faithfully. The method was successfu

The present paper describes a stator flux oriented control strategy using state space controllers. The optimal determination of different controllers'parameters (suitable placement of poles, continuous adapation of coefficients to the operating point of the drive) leads to an independent control of the stator flux and the torque in different operating conditions, and consequently to good dynamic performances of the drive. The effectiveness of the proposed system is verified by computer simulation. The contr

Charge-exchange collisions and radio frequency (RF) excitation combine to give peaks in the ion energy distribution measured at the ground electrode of an argon plasma in a capacitive reactor. These peaks are used as a diagnostic to reconstruct the profile of the time-averaged potential in the sheath. Particle-in-cell (PIC) simulations show that the method is accurate. The method is applied to investigate the sheath thickness as a function of excitation frequency at constant plasma power. The time-averaged

Collision detection tests between objects dominate run time simulation of rigid body animation. Traditionally hierarchical bounding box tests are used to minimize collision detection time. But the bounding boxes do not take shapes of the objects into account which results in a large number of collision detection tests. We propose an adaptive spatial subdivision of the object space based on octree structure to rectify this problem. We also present a technique for efficiently updating this structure periodica

We have examined the role of the nonlinear elastic properties of the arterial wall on the human aortic input impedance obtained at different heart rates and different pressure and flow wave shapes. Pressure and flow were taken from a computer model that provides realistic simulations of the nonlinear distributed systemic arterial tree. Different wave shapes of ascending aorta pressure and flow and different heart rates were used to derive input impedance moduli and phase angles via Fourier analysis. The res

Application of the chemical mechanism adaptation programme CHEMATA for the design of chemical mechanisms

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Primary damage formation in molybdenum: a computer simulation study

Simulation of some quantum models for semiconductors

Computer simulation of displacement cascades in nanocrystalline Ni

Synthesis and 13C NMR study of the triangulo-clusters [Pt3(m-CO)3-n(m-SO2)n(PR3)3] (n = 0-3)

Mixed signal simulation applied to modern adjustable speed drives.

Lowering the cost of virtual human rendering with structured animated impostors

Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical

A new interpretation of bulge test measurements using numerical simulation

A stator flux oriented vector control for a PWM inverter-fed induction motor drive

Reconstruction of the Time-Averaged Sheath Potential Profile in an Argon Radiofrequency Plasma Using the Ion Energy-Distribution

An adaptive spatial subdivision of the object space for fast collision detection of animated rigid bodies

Scatter in input impedance spectrum may result from the elastic nonlinearity of the arterial wall