In this study molecular dynamics simulation program in NVT ensemble using Velocity Verlet integration was written in order to investigate the glass forming ability of two metallic systems. The Zn-Mg system, one of the frontiers of simple metal-metal metallic glasses and Fe-B, inquiring attention due to presence of many bulk glass forming alloy systems evolved from this binary with different alloying element additions. In addition to this, atomistic calculations on the basis of ordering were carried out for both Zn-Mg and Fe-B systems. Ordering energy values are calculated using electronic theory of alloys in pseudopotential approximation and elements which increase the ordering energy between atoms were determined. The elements which increase the ordering energy most were selected as candidate elements in order to design bulk amorphous alloy systems. In the experimental branch of the study centrifugal casting experiments were done in order to see the validity of atomistic calculations. Industrial low grade ferroboron was used as the master alloy and pure element additions were performed in order to constitute selected compositions. Fe62B21Mo5W2Zr6 alloy was successfully vitrified in bulk form using nearly conventional centrifugal casting processing. Specimens produced were characterized using SEM, XRD, and DSC in order to detect the amorphous structure and also the crystalline counterpart of the structure when the cooling rate is lower. Sequential peritectic and eutectic reaction pattern was found to be important for metallic glasses which can be vitrified in bulk forms with nearly conventional solidification methods.

Thesis (Ph. D.)--University of California, San Diego, 1999. / Vita. Includes bibliographical references (leaves 551-594).

Thesis (Ph. D.)--Miami University, Dept. of Geology, 2007. / Title from second page of PDF document. Includes bibliographical references.

Το θέμα αυτής της διπλωματικής είναι παρασκευή άμορφων μεταλλικών συμπαγών κραμάτων με τήξη σε βολταϊκό τόξο και ο χαρακτηρισμός της δομής τους και των μηχανικών ιδιοτήτων τους. Στο πρώτο κεφάλαιο γίνεται εισαγωγή στη δομή των υλικών και επεξηγούνται βασικές έννοιες των άμορφων υλικών και επίσης παρουσιάζονται οι κυριότερες εφαρμογές των άμορφων μεταλλικών συμπαγών κραμάτων. Στο δεύτερο κεφάλαιο περιγράφονται οι τεχνικές που χρησιμοποιούνται για την παρασκευή άμορφων συμπαγών μεταλλικών κραμάτων και στο τρίτο κεφάλαιο αναφέρονται οι κυριότερες φυσικές ιδιότητες των άμορφων μεταλλικών συμπαγών κραμάτων. Στο τέταρτο κεφάλαιο παρουσιάζεται η βαθμονόμηση της συσκευής περίθλασης ακτίνων Χ και της συσκευής παραγωγής και μέτρησης υπερήχων που χρησιμοποιήθηκαν για την μέτρηση των δειγμάτων που παρασκευάστηκαν στο εργαστήριο. Στο πέμπτο κεφάλαιο περιγράφεται ο τρόπος παρασκευής των άμορφων κραμάτων ζιρκονίου (Zr) και σιδήρου (Fe) και επίσης παρουσιάζονται και αναλύονται τα XRD διαγράμματα τους και τα μέτρα ελαστικότητας Young (E), διάτμησης (G) και όγκου (B). Τέλος στο έκτο κεφάλαιο αναφέρονται άλλες μετρήσεις που θα μπορούσαν να γίνουν για να χαρακτηριστούν τα παραπάνω δείγματα και περιγράφονται οι προοπτικές των άμορφων κραμάτων σιδήρου ως αντικείμενο έρευνας για το μέλλον. / The subject of this diploma thesis is the preparation of bulk amorphous metallic alloys with arc-melting technique and the characterization of their structure and their mechanical properties. The first chapter is an introduction to the structure of materials and it is explaine the basic concepts of amorphous materials. It is also present the main applications of bulk amorphous metallic alloys. The second chapter describes the techniques that used in the preparation of bulk amorphous metallic alloys and the third chapter refers the main physical properties of bulk amorphous metallic alloys. The fourth chapter describes the calibration of X-ray diffractοmeter and ultrasound measurement system that used for measuring the samples that have been prepared in the laboratory. In the fifth chapter is described the preparation of amorphous zirconium based (Zr) and iron based (Fe) alloys and also is presented and isanalyzed their XRD patterns and also their elastic moduli, like Young modulus(E), shear modulus (G) and bulk modulue (B). Finally the sixth chapter refers to other measurements that could be used to charactirize the samples that prepared and describes the prospects of amorphous iron based alloys as a research subject for the future.

O processo tradicional de fabricação de ímãs de terras raras – TR – é a metalurgia do pó convencional. Este processo inclui etapas de preparação da liga, moagem, compactação sob campo e sinterização. Atualmente, ímãs obtidos pelo processo de injeção tem como resultado os ímãs conhecidos como bonded, que são compósitos de resina e ligas magnéticas. O processo de obtenção proposto neste trabalho é a moldagem de pós por injeção – MPI, o que implica novos desafios uma vez que ligas de terras raras são altamente reativas. A obtenção de ímãs de Nd-Fe-B por esse processo fornece a oportunidade de diversificar ainda mais os setores, potencialmente lucrativos, que trabalham com materiais magnéticos. As dificuldades desse processo foram encontradas em cada etapa, desde a mistura da liga com os polímeros à eliminação destes polímeros depois de as peças serem injetadas, essa etapa se tornou crítica dado que está diretamente relacionada às propriedades finais do material. Assim, propuseram-se novos ciclos de extração dos polímeros com solventes orgânicos e degradação térmica. Além disso, modelou-se ferramental para o processo de injeção, uma vez que o material deve ser orientado magneticamente durante a injeção. Finalmente usou-se o MAXWELL 14® (software para análises por elementos finitos para resolução em 3D) para incluir propriedades no banco de dados do software e assim predizer o comportamento do material quando aplicado nas máquinas elétricas de núcleos com de formato complexo. / The typical magnets production process of Rare Earths – RE is the conventional powder metallurgy. This process includes preparation stages of alloys, grind, pressing under field and sintering. Nowadays, magnet obtained by the injection process has as result the magnets known as bonded, that is a resin composite and magnetic alloys. The proposed process to obtainment, in this work, is the Metal Injection Molding- MIM, what involve new challenges once alloys of RE are highly reactive. The magnets obtainment of ND-Fe-B for this process supplies even opportunity of diversifying the sectors, potentially lucrative, that work with magnetic materials. The difficulties of this process were found in each stage, since the alloy mixture with the polymers to the elimination of these polymers after the pieces are injected, this stage became criticizes given it is directly related to final properties of the material. This way if it propose to polymers extraction new cycles with organic solvents and thermal degradation. Moreover, it modeled die for the injection process, once the material should be guided magnetically during the injection. It finally used MAXWELL 14 ® (Software for analyses by finite elements for resolution in 3D) to include properties on the bench of data of the software and thus predict the material behavior when applied in cores of electrical machines with complex shape.

[pt] O objetivo desta tese é fazer uma análise comparativa entre as concepções da liberdade presentes nos pensamentos teológicos de santo Agostinho e Juan Luis Segundo. Ao abordar esse tema, Agostinho o relaciona com a necessidade de superar o pecado, com o auxílio da graça divina estimulando o livre arbítrio. Já Juan Luis Segundo enfatiza as mediações históricas, sociais, políticas e culturais, necessárias para a vivência da liberdade. Em sua opinião, é através da interação com estas mediações, que o ser humano constrói a si mesmo como ser livre, num diálogo sincero consigo mesmo e com Deus. Por isso, é oportuno estudar comparativamente as obras desses autores, pois os resultados da pesquisa poderão oferecer orientações muito úteis para a vivência da fé cristã nos dias de hoje. / [fr] Le but de cette thèse est de faire une analyse comparative entre les conceptions de la liberté qui se présentent dans la pensée théologique de s. Augustin et dans celle de Juan Luis Segundo. En analysant ce thème, Augustin en fait un rapport au besoin de dépasser le péché, à l`aide de la grâce de Dieu en stimulant le libre arbitre. D`autre part, J. L. Segundo s`appuye sur les médiations historiques, sociales, politiques et culturales nécessaire pour que l`on puisse vivre la liberté. À son avis, c`est à travers l`interaction avec ces médiations que l`être humain, luimême, se costruit comme un être libre, en pratiquant un dialogue sincère avec lui memme et avec Dieu. C`est pour ça que c`est opportun d`étudier les ouvrages de ces auteurs en les comparant, puisque les résultats de la recherche pourront offrir des orientations très utiles à l`expérience quotidienne de la foi chrétienne dans nos jours.

Submitted by M?rden L?les (marden.inacio@ufvjm.edu.br) on 2016-07-14T23:23:32Z No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Annelise Fran?a Ara?jo.pdf: 2722328 bytes, checksum: 24fe96c2c5e7a6dd79e50d8862a82e63 (MD5) / Rejected by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br), reason: Renomear o arquivo em caixa baixa, nomes separados por _ on 2016-07-18T15:00:35Z (GMT) / Submitted by M?rden L?les (marden.inacio@ufvjm.edu.br) on 2016-07-19T20:32:21Z No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Annelise Fran?a Ara?jo.pdf: 2722328 bytes, checksum: 24fe96c2c5e7a6dd79e50d8862a82e63 (MD5) / Rejected by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br), reason: renomear arquivo on 2016-07-21T16:57:28Z (GMT) / Submitted by M?rden L?les (marden.inacio@ufvjm.edu.br) on 2016-07-21T17:36:11Z No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Annelise_Fran?a_Ara?jo.pdf: 2722328 bytes, checksum: 24fe96c2c5e7a6dd79e50d8862a82e63 (MD5) / Approved for entry into archive by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2016-07-22T15:32:43Z (GMT) No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Annelise_Fran?a_Ara?jo.pdf: 2722328 bytes, checksum: 24fe96c2c5e7a6dd79e50d8862a82e63 (MD5) / Made available in DSpace on 2016-07-22T15:32:43Z (GMT). No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Annelise_Fran?a_Ara?jo.pdf: 2722328 bytes, checksum: 24fe96c2c5e7a6dd79e50d8862a82e63 (MD5) Previous issue date: 2016 / Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior (CAPES) / Funda??o de Amparo a Pesquisa do Estado de Minas Gerais (FAPEMIG) / RESUMO Nanopart?culas bimet?licas de Fe-Ni estabilizadas com carboximetilcelulose (CMC-bNP-Fe-Ni) foram sintetizadas, caracterizadas e aplicadas na remo??o dos f?rmacos nimesulida (NMS) e ranitidina (RNTD) em ?gua. Para os ensaios em batelada em solu??es aquosas fatores que afetam a remo??o dos f?rmacos tais como a sua concentra??o e a dosagem de CMC-bNP-Fe-Ni foram investigados sistematicamente. Os resultados experimentais revelaram uma remo??o completa de NMS e de 84% de remo??o de RNTD. Como esperado para uma rea??o heterog?nea realizada em batelada, sob vigorosa agita??o, foi verificado que a taxa de remo??o aumentou com o aumento da dosagem de CMC-bNP-Fe-Ni e a concentra??o dos f?rmacos. Foi realizado um estudo do efeito da velocidade de agita??o do sistema, verificando que este ? um fator que influencia diretamente a taxa de remo??o. O estudo de remo??o na presen?a e na aus?ncia de oxig?nio dissolvido revelou que a presen?a deste exerceu uma pequena influ?ncia no processo de remo??o. Um estudo comparativo utilizando a CMC-bNP-Fe-Ni e a carboximetilcelulose (CMC) como estabilizante de nanopart?culas de ferro de val?ncia zero (CMC-nFZV) foi realizado nas mesmas propor??es, sendo verificado que os n?veis de remo??o foram superiores para o sistema CMC-bNP-Fe-Ni. A an?lise do subproduto formado da NMS mostrou que este ? menos t?xico que o composto original. O presente trabalho demonstra que o processo de tratamento redutivo alternativo fazendo uso de nanopart?culas bimet?licas contendo Fe e Ni ? muito promissor para a elimina??o de f?rmacos, como ? o caso de NMS e RNTD. / Disserta??o (Mestrado) ? Programa de P?s-Gradua??o em Qu?mica, Universidade Federal dos Vales do Jequitinhonha e Mucuri, 2016. / ABSTRACT Fe-Ni bimetallic nanoparticles stabilized with carboxymethylcellulose (CMC-bNP-Fe-Ni) were synthesized, characterized and applied to remove nimesulide drugs (NMS), and ranitidine (RNTD) drugs in water. For the test batch in aqueous solutions, factors affecting the removal of drugs such as the dosage of CMC-bNP-Fe-Ni and the concentration of NMS and RNTD were investigated systematically. The experimental results showed a complete removal of NMS and 84% for the RNTD at concentrations ranging up to 60 mg L-1 and at a dosage of CMC-bNP-Fe-Ni 0.2 and 0.4 g L-1, respectively. As expected for a heterogeneous reaction carried out in batch, under vigorous stirring, it was found that the removal rate increased with the increase of the dosage of CMC-bNP-Fe-Ni and concentration of the drugs. A study of the effect of system stirring speed was carried out by checking that this is a factor that directly influence the removal rate. The removal of the presence and in the absence of dissolved oxygen showed that the presence of the latter exerts a small influence on the removal process. A comparison of removal using CMC-bNP-Fe-Ni and carboxymethylcellulose (CMC) as a stabilizer of zero-valent iron nanoparticles (CMC-nFZV) was performed in the same proportions, and found that the removal rates were higher for system CMC-bNP-Fe-Ni. The analysis of the byproduct formed from the NMS showed that it is less toxic than the parent compound. The present work demonstrates that the reductive treatment process alternative making use of bimetallic nanoparticles containing Fe and Ni is very promising for the elimination of drugs, such as NMS and RNTD.

The global stiffness behaviour of modular-based two storey timber structures was studied under prescribed horizontal displacements at the upper corners of the volume modules. To be able to study this behaviour, a numerical finite element model was created in Abaqus. A parametric study was performed in which the geometry and spring stiffness of joints were varied until the enough stiff module was attained for safe transfer of shear forces through the module structure. The FE-model was parameterized to have possibility to vary positions of door and window openings in the volume modules. These openings had influence on the global structural behaviour of the two storey module structure since the side wall with two openings showed less reaction forces at its top corner point A compared to the other wall point B. In addition, the module#3 was assigned with small spring stiffness in x-direction representing friction in the joint between the volume modules. This was done without uplift plates and angle brackets. The findings showed that there was significant slipdeformation between the volume modules and small reaction forces at points A and B. The spring stiffness value in x-direction was varied until large value was obtained which resulted in overall shear deformations of the walls in both volume modules. When the angle bracket and the uplift plates were introduced between the modules when small spring stiffness along the joint between the volume modules was used, the results showed that most of the shear forces were transferred through the angle brackets instead of the fastener joints between the modules. Moreover, the results showed that the reaction forces at the points A and B increased when the angle brackets were assigned in the module. Furthermore, the results also showed that uplift plates used in the model worked well for simulations with low vertical spring stiffness between the modules.

Os cofatores de ferro-enxofre [Fe-S] estão entre os mais versáteis e antigos cofatores enzimáticos encontrados na natureza. As células têm explorado as propriedades eletrônicas e estruturais destes cofatores inorgânicos para uma ampla variedade de atividades incluindo a transferência de elétrons, a catálise e a ativação de substratos. Um grande número de proteínas está envolvido na biogênese dos cofatores [Fe-S], e este processo pode ser dividido em três etapas principais: (i) formação do enxofre elementar, (ii) montagem do cofator [Fe-S], e (iii) inserção do cofator em apoproteínas. As plantas realizam fotossíntese e respiração, dois processos que requerem proteínas Fe-S, sendo os únicos organismos em que a biossíntese destas proteínas é compartimentalizada. Diversos fatores afetam o desenvolvimento das plantas, entre eles, a temperatura baixa, fator limitante à produtividade e à distribuição geográfica das plantas, incluindo Eucalyptus grandis, uma espécie com grande importância econômica. Devido a esse fato, foi realizada uma análise transcricional dos genes codificados pelo sistema ISC de biossíntese de cofatores [Fe-S] NFS1, ISA1 e ISU1 de E. grandis por meio de PCR quantitativa (RT-qPCR), após plântulas desta espécie serem submetidas ao tratamento de frio. O gene NFS1 teve sua expressão reprimida nas primeiras 48 horas de tratamento, porém, após esse período observa-se um aumento da expressão gênica em relação à condição controle. O genes ISU1 e ISA1 apresentaram maior expressão gênica nas primeiras duas horas de tratamento, diminuindo drasticamente logo após este período. Foi verificado um aumento na quantidade relativa de Fe e S nos nas plântulas submetidas ao tratamento de frio, indicando um possível aumento na quantidade de cofatores [Fe-S] requeridos para o reestabelecimento da homeostase celular. As bactérias, por sua vez, desenvolveram pelo menos três sistemas de biossíntese, altamente conservados, que estão envolvidos na formação dos cofatores [Fe-S], sendo estes NIF, ISC e SUF. Em muitas proteobactérias, a regulação da produção de cofatores [Fe-S] pelos sistemas ISC e SUF é controlada por uma única proteína, IscR, pertencente à família de reguladores Rrf2. A proteína IscR possui um domínio de ligação ao DNA na região N-terminal e um segundo domínio de ligação de cofatores com três resíduos de cisteínas (Cys) altamente conservados. A ligação de um cofator do tipo [2Fe-2S] reprime a transcrição do seu próprio promotor in vitro. O genoma de Azotobacter vinelandii não inclui um sistema SUF completo e, portanto, permite o estudo dos efeitos da regulação de IscR não relacionada a SUF. No presente trabalho, objetivamos analisar a expressão do operon isc em linhagens selvagens e mutantes para IscR de A. vinelandii por meio das técnicas de sequenciamento do transcritoma e RT-qPCR. As substituições das Cys92, Cys104, His107 e a deleção de 120 pb da região codificadora do segundo domínio de IscR levaram à indução de um aumento da expressão de todo o operon isc. Notou-se também uma diferença fenotípica clara no tamanho das colônias portadoras das substituições de Cys e His, sendo estas menores em relação à linhagem selvagem. As substituições das Cys98 e Cys111, ou ainda a dupla substituição Cys98/111 não levaram a alteração da expressão do operon. A ligação ou não do cofator [Fe-S] é, portanto, responsável pela regulação do operon isc em A. vinelandii, bem como, de outros operons codificadores de proteínas envolvidas em cadeias tranportadoras de elétrons. / The iron-sulfur clusters [Fe-S] are among the oldest and most versatile enzyme cofactors found in nature. The cells have explored the structural and electronic properties of these inorganic clusters for a wide variety of activities including electron transfer, catalysis and activation of substrates. A large number of proteins is involved in the biogenesis of the [Fe-S] clusters, and this process can be divided into three main steps: (i) formation of elemental sulfur, (ii) assembly of the [Fe-S] cluster and (iii) insertion into apoproteins. Plants perform photosynthesis and respiration, two processes that require Fe-S protein, and in these organisms the synthesis of these proteins is compartmentalized. Several factors affect the development of plants, among them, the low temperature is a limiting factor to productivity and geographical distribution of plants, including Eucalyptus grandis, a specie with great economic importance. Due to this fact, we performed a transcriptional analysis by quantitative PCR (RT-qPCR) of the genes encoded by the E. grandis [Fe-S] cluster ISC system NFS1, ISA1 and ISU1 after seedlings were submitted to the chilling treatment. The NFS1 gene expression is repressed in the first 48 hours of treatment, but after this period there was an increase in gene expression relating to the control condition. The genes ISU1 and ISA1 showed higher gene expression in the first two hours of treatment, followed by a sharp decrease. There was an increase in the relative amount of Fe and S in the seedlings subjected to cold treatment, indicating a possible increase in the amount of [Fe-S] clusters, required for the reestablishment of cellular homeostasis. Bacteria have developed at least three synthesis systems, highly conserved, which are involved in the formation of Fe-S proteins, NIF, ISC and SUF. In many proteobacteria, the regulation of clusters production by ISC and SUF is controlled by a single protein, IscR, belonging to the Rrf2 regulators family. The protein IscR has a DNA binding site at the N-terminal domain and second cofactors binding domain with three cysteine residues (Cys) highly conserved. The binding of a [2Fe-2S] cluster represses the transcription of its own promoter in vitro. The genome of Azotobacter vinelandii does not include a full SUF system and thus permits the study of the effects of IscR regulation unrelated to SUF. In this study, the aim was to analyze the expression of isc operon in wild type and mutant strains of A. vinelandii IscR by the techniques of the transcriptome sequencing and qRT-PCR. The replacement of Cys92, Cys104, His107 and a deletion of 120 bp region encoding the second IscR domain led to an increased expression of the whole isc operon. It also showed a clear phenotypic difference in colonies size in the strains carrying the substitutions of His and Cys, it was smaller compared to the wild type strain. The replacement of Cys98 and Cys111, or the double substitution Cys98/111 not led to an altered operon expression. The [Fe-S] cluster binding or not, is therefore responsible for the regulation of the isc operon in A. vinelandii as well as of other operons encoding proteins involved in electron tranport chains.

O processo tradicional de fabricação de ímãs de terras raras – TR – é a metalurgia do pó convencional. Este processo inclui etapas de preparação da liga, moagem, compactação sob campo e sinterização. Atualmente, ímãs obtidos pelo processo de injeção tem como resultado os ímãs conhecidos como bonded, que são compósitos de resina e ligas magnéticas. O processo de obtenção proposto neste trabalho é a moldagem de pós por injeção – MPI, o que implica novos desafios uma vez que ligas de terras raras são altamente reativas. A obtenção de ímãs de Nd-Fe-B por esse processo fornece a oportunidade de diversificar ainda mais os setores, potencialmente lucrativos, que trabalham com materiais magnéticos. As dificuldades desse processo foram encontradas em cada etapa, desde a mistura da liga com os polímeros à eliminação destes polímeros depois de as peças serem injetadas, essa etapa se tornou crítica dado que está diretamente relacionada às propriedades finais do material. Assim, propuseram-se novos ciclos de extração dos polímeros com solventes orgânicos e degradação térmica. Além disso, modelou-se ferramental para o processo de injeção, uma vez que o material deve ser orientado magneticamente durante a injeção. Finalmente usou-se o MAXWELL 14® (software para análises por elementos finitos para resolução em 3D) para incluir propriedades no banco de dados do software e assim predizer o comportamento do material quando aplicado nas máquinas elétricas de núcleos com de formato complexo. / The typical magnets production process of Rare Earths – RE is the conventional powder metallurgy. This process includes preparation stages of alloys, grind, pressing under field and sintering. Nowadays, magnet obtained by the injection process has as result the magnets known as bonded, that is a resin composite and magnetic alloys. The proposed process to obtainment, in this work, is the Metal Injection Molding- MIM, what involve new challenges once alloys of RE are highly reactive. The magnets obtainment of ND-Fe-B for this process supplies even opportunity of diversifying the sectors, potentially lucrative, that work with magnetic materials. The difficulties of this process were found in each stage, since the alloy mixture with the polymers to the elimination of these polymers after the pieces are injected, this stage became criticizes given it is directly related to final properties of the material. This way if it propose to polymers extraction new cycles with organic solvents and thermal degradation. Moreover, it modeled die for the injection process, once the material should be guided magnetically during the injection. It finally used MAXWELL 14 ® (Software for analyses by finite elements for resolution in 3D) to include properties on the bench of data of the software and thus predict the material behavior when applied in cores of electrical machines with complex shape.