Effect of rapid thermal annealing on Ti-AlN interfaces

The interface diffusion, reaction, and adherence of rapid thermal annealed Ti/ALN were investigated by RES, AES, SIMS, XRD and a scratch test. The experimental results show that diffusion and reaction occurs at the interface of Ti/AlN when the sample is rapidly annealed. During annealing, both the O adsorbed on the surface and doped in the AlN substrate diffuse into the Ti film. At low temperature TiO2 is produced. At higher temperature O reacts with the diffused Al in the Ti film and produces an Al2O3 layer in the middle of the film. N diffuses into the Ti film and produces TiN with an interface reaction. Ti oxide is produced at the interface between the film and the substrate. Scratch test results show that interface adherence is distinctly improved by rapid annealing at low temperature and decreases at higher temperature. (C) 1999 Elsevier Science B.V. All rights reserved.

STUDIES OF THE PROMISING MATERIAL COSI2 ON GAAS SUBSTRATES

The thermal stability of CoSi2 thin films on GaAs substrates has been studied using a variety of techniques. The CoSi2 thin films were formed by depositing Co(500 angstrom) and Si(1800 angstrom) layers on GaAs substrates by electron-beam evaporation followed by annealing processes, where the Si inter-layer was used as a diffusion/reaction barrier at the interface. The resistivity of CoSi2 thin films formed is about 30 muOMEGA cm. The Schottky barrier height of CoSi2/n-GaAs is 0.76 eV and the ideality factor is 1.14 after annealing at 750-degrees-C for 30 min. The CoSi2/GaAs interface is determined to be thermally stable and the thin film morphologically uniform on GaAs after 900-degrees-C/30 s anneal. The CoSi2 thin films fulfill the requirements in GaAs self-aligned gate technology.

6He奇异核结构性质及反应动力学研究

本论文通过在兰州放射性束流线（RIBLL）上进行的6He同Si靶和Pb靶反应实验测量得到了6He与Si靶、Pb靶反应总截面和去除双中子截面以及6He与Si靶、Pb靶反应弹核碎裂产生4He碎片的纵向动量分布。采用能够很好描述正常核反应总截面的半经验的Shen公式计算了4，6 He同Be，C，Al，Si靶的反应总截面。对于4He，从低能到高能理论计算和实验数据符合很好。但是对于6He，理论计算和实验数据符合不好。通过SHF理论、RMF理论、RDDH理论、各种核子密度分布形式（2PHO-tyPe，HO-tyPe，2PFM-tyPe及新提出的修正的费米密度分布MFM-type）计算出6He的各种密度分布（包括晕核密度、皮核密度及正常核密度），带入Glotlber模型计算了6He同Be，C，Al，Si靶的反应总截面以及双中子去除截面，只有使用晕核密度理论计算才能够很好地符合实验数据，进一步证实6He具有双中子晕核结构，确定其基本构型。比较了轻靶（Si革巴）和重靶（Pb靶）电磁离解效应刘一反应总截面和去除双中子截面的影响，重靶电磁离解效应明显。采用能够很好描述稳定核的动量分布宽度的Goldllaber理论、Morrissey经验公式、W.A.Friedman的重离子弹核碎裂模型，以及Lise小组发展的Lise程序，计算了6He与Si靶和Pb靶反应弹核碎裂产生的4He碎片的纵向动量分布，也同样证实了6He具有双中子晕核结构。论文最后，利用同位旋相关的Boltzmann-Langevin方程（IBLE）计算稳定核4He和奇异核6He同c靶的反应系统来研究6He反应动力学特性，研究反应产生的核素产生截面，以及4，5 He产生截面随碰撞参数的变化。

Structure-function relationships in a glycosyltransferase, a phosphatase and an oxidoreductase

Dissertation presented to obtain the Ph.D degree in Biochemistry

Modèles de flammelette en combustion turbulente avec extinction et réallumage : étude asymptotique et numérique, estimation d’erreur a posteriori et modélisation adaptative

On s’intéresse ici aux erreurs de modélisation liées à l’usage de modèles de flammelette sous-maille en combustion turbulente non prémélangée. Le but de cette thèse est de développer une stratégie d’estimation d’erreur a posteriori pour déterminer le meilleur modèle parmi une hiérarchie, à un coût numérique similaire à l’utilisation de ces mêmes modèles. Dans un premier temps, une stratégie faisant appel à un estimateur basé sur les résidus pondérés est développée et testée sur un système d’équations d’advection-diffusion-réaction. Dans un deuxième temps, on teste la méthodologie d’estimation d’erreur sur un autre système d’équations, où des effets d’extinction et de réallumage sont ajoutés. Lorsqu’il n’y a pas d’advection, une analyse asymptotique rigoureuse montre l’existence de plusieurs régimes de combustion déjà observés dans les simulations numériques. Nous obtenons une approximation des paramètres de réallumage et d’extinction avec la courbe en «S», un graphe de la température maximale de la flamme en fonction du nombre de Damköhler, composée de trois branches et d’une double courbure. En ajoutant des effets advectifs, on obtient également une courbe en «S» correspondant aux régimes de combustion déjà identifiés. Nous comparons les erreurs de modélisation liées aux approximations asymptotiques dans les deux régimes stables et établissons une nouvelle hiérarchie des modèles en fonction du régime de combustion. Ces erreurs sont comparées aux estimations données par la stratégie d’estimation d’erreur. Si un seul régime stable de combustion existe, l’estimateur d’erreur l’identifie correctement ; si plus d’un régime est possible, on obtient une fac˛on systématique de choisir un régime. Pour les régimes où plus d’un modèle est approprié, la hiérarchie prédite par l’estimateur est correcte.

Femtosecond real-time probing of reactions

Femtosecond reaction dynamics of OClO in a supersonic molecular beam are reported. The system is excited to the A^2A_2 state with a femtosecond pulse, covering a range of excitation in the symmetric stretch between v_1 = 17 to v_1 = 11 (308-352 nm). A time-delayed femtosecond probe pulse ionizes the OClO, and OClO^+ is detected. This ion has not been observed in previous experiments because of its ultrafast fragmentation. Transients are reported for the mass of the parent OClO as well as the mass of the ClO. Apparent biexponential decays are observed and related to the fragmentation dynamics: OClO+hv \rightarrow (OClO)^{(++)*} \rightarrow ClO+O \rightarrow Cl+O_2. Clusters of OClO with water (OClO)_n (H_2 0)_m with n from 1 to 3 and m from 0 to 3 are also observed. The dynamics of the fragmentation reveal the nuclear motions and the electronic coupling between surfaces. The time scale for bond breakage is in the range of 300-500 fs, depending on v_1; surface crossing to form new intermediates is a pathway for the two channels of fragmentation: ClO+O (primary) and Cl+O_2 (minor). Comparisons with results of ab initio calculations are made.

Optimal convergence estimates for the trace of the polynomial L2-projection operator on a simplex

In this paper we study convergence of the L2-projection onto the space of polynomials up to degree p on a simplex in Rd, d >= 2. Optimal error estimates are established in the case of Sobolev regularity and illustrated on several numerical examples. The proof is based on the collapsed coordinate transform and the expansion into various polynomial bases involving Jacobi polynomials and their antiderivatives. The results of the present paper generalize corresponding estimates for cubes in Rd from [P. Houston, C. Schwab, E. Süli, Discontinuous hp-finite element methods for advection-diffusion-reaction problems. SIAM J. Numer. Anal. 39 (2002), no. 6, 2133-2163].

State-resolved gas-surface reactivity of methane in the symmetric C-H stretch vibration on Ni(100)

The state-resolved reactivity of CH4 in its totally symmetric C-H stretch vibration (�1) has been measured on a Ni(100) surface. Methane molecules were accelerated to kinetic energies of 49 and 63:5 kJ=mol in a molecular beam and vibrationally excited to �1 by stimulated Raman pumping before surface impact at normal incidence. The reactivity of the symmetric-stretch excited CH4 is about an order of magnitude higher than that of methane excited to the antisymmetric stretch (�3) reported by Juurlink et al. [Phys. Rev. Lett. 83, 868 (1999)] and is similar to that we have previously observed for the excitation of the first overtone (2�3). The difference between the state-resolved reactivity for �1 and �3 is consistent with predictions of a vibrationally adiabatic model of the methane reaction dynamics and indicates that statistical models cannot correctly describe the chemisorption of CH4 on nickel.

Filmes finos dielétricos para dispositivos microeletrônicos avançados

Apresentamos mecanismos de formação e de degradação térmica de filmes fi- nos (espessura da ordem de 10 nm) de diferentes dielétricos sobre substrato de silício monocristalino. Tendo em vista a aplicação dessas estruturas em MOSFETs (transistores de efeito de campo metal-óxido-semicondutor), estudamos o consagrado óxido de silício (SiO2), os atuais substitutos oxinitretos de silício (SiOxNy) e o possível substituto futuro óxido de alumínio (Al2O3). Nossos resultados experimentais baseiam-se em técnicas preparativas de substituição isotópica e de caracterização física com feixes de íons (análise com reações nucleares) ou raios- X (espectroscopia de fotoelétrons). Observamos que: (a) átomos de silício não apresentam difusão de longo alcance (além de ~ 2 nm) durante o crescimento de SiO2 por oxidação térmica do silício em O2; (b) nitretação hipertérmica é capaz de produzir filmes finos de oxinitreto de silício com até dez vezes mais nitrogênio que o resultante do processamento térmico usual, sendo que esse nitrogênio tende a se acumular na interface SiOxNy/Si; e (c) átomos de oxigênio, alumínio e silício migram e promovem reações químicas durante o recozimento térmico de estruturas Al2O3/SiO2/Si em presença de O2. Desenvolvemos um modelo de difusão-reação que poderá vir a permitir o estabelecimento de condições ótimas de processamento térmico para filmes finos de Al2O3 sobre silício a serem empregados na fabricação de MOSFETs.

Clavulanic acid production processes in a tower bioreactor with immobilised cells

The feasibility of using Streptomyces clavuligerus ATCC 27064 bioparticles supported on alginate gel containing alumina to produce clavulanic acid (CA) was investigated. To this end, effectiveness factors for spherical bioparticles, relating respiration rates of immobilised and free cells, were experimentally determined for various dissolved oxygen (DO) levels and bioparticle radii. Monod kinetics was assumed as representative of the oxygen consuming reaction, while internal oxygen diffusion was considered the limiting step. A comparison was made of the results from a tower bioreactor operating under batch, repeated-batch and continuous conditions with immobilised bioparticles. The theoretical curve of the effectiveness factor for the zero-order reaction model, considering an inert nucleus - the dead core model - was very well fitted to the experimental data. The results of the bioprocess indicated that the batch operation was the most efficient and productive, requiring a do concentration in the reactor above 60% of the saturation value. (C) 2007 Elsevier B.V. All rights reserved.

A censura no Pasquim (1969-1975): as vozes não-silenciadas de uma geração

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Dinâmica de modelos minimalistas de solvente em reações de transferência de elétrons: aplicação à experimentos de única molécula

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Dinitrosyl iron complexes with cysteine. kinetics studies of the formation and reactions of dnics in aqueous solution

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Superdiffusion in a non-Markovian random walk model with a Gaussian memory profile

Most superdiffusive Non-Markovian random walk models assume that correlations are maintained at all time scales, e. g., fractional Brownian motion, Levy walks, the Elephant walk and Alzheimer walk models. In the latter two models the random walker can always "remember" the initial times near t = 0. Assuming jump size distributions with finite variance, the question naturally arises: is superdiffusion possible if the walker is unable to recall the initial times? We give a conclusive answer to this general question, by studying a non-Markovian model in which the walker's memory of the past is weighted by a Gaussian centered at time t/2, at which time the walker had one half the present age, and with a standard deviation sigma t which grows linearly as the walker ages. For large widths we find that the model behaves similarly to the Elephant model, but for small widths this Gaussian memory profile model behaves like the Alzheimer walk model. We also report that the phenomenon of amnestically induced persistence, known to occur in the Alzheimer walk model, arises in the Gaussian memory profile model. We conclude that memory of the initial times is not a necessary condition for generating (log-periodic) superdiffusion. We show that the phenomenon of amnestically induced persistence extends to the case of a Gaussian memory profile.