The goal of computational research in the fields of engineering, physics, chemistry or as a matter of fact in any field, is to study the properties of systems from the various principles available. In computational engineering, particularly in nano-scale simulations involving low-energy physics or chemistry, the goal is to model such structures and understand their properties from first principles or better known as \textit{Ab Initio} calculations. Geometry optimization is the basic component used in modeling molecules. The calculations involved are used to find the coordinates or the positions of the atoms of the molecule where it has the minimum energy and is hence stable. Efficient calculation of the forces acting on the atoms is the most important factor to be able to study the stable geometry of a molecule. In this thesis, the approach used begins with efficient electronic structure calculations using all electron calculations which paves the way for efficient force calculations. Kohn-Sham equations Density functional theory (DFT) are used to find the electron wave functions as accurately as possible using a finite element basis that introduces minimum errors in calculations. FEAST, a highly efficient density matrix based eigenvalue solver, is used to obtain accurate eigenvalues. Derivation of forces is done using the Hellmann-Feynman theorem. To find the minimum energy configuration of the system, Newton's iterative method is used that converges to the desired coordinates where the energy at the global minimum is found. The theory behind energy minimization and the calculations involved will be elaborated in this thesis and a method to move the atom in the existing framework will be discussed.

Lead contamination threatens human life and the environment. The biological reduction of Pb(II) to metallic Pb is an attractive solution for Pb(II) pollution. Delftia acidovorans, Azonexus caeni, and Comamonas testosteroni were isolated and studied for their capabilities to utilize Pb(II) as a terminal electron acceptor. D. acidovorans strain Pb11 and A. caeni strain Pb2 cultures showed a 5.2- and 8.1-fold growth at 10.0 mg-Pb(II)/L in 3 d, respectively. Petroleum-based plastics are another emergent environmental concern. Polyhydroxyalkanoates (PHAs), a sustainable alternative to conventional plastics, are biodegradable polymers produced by PHA accumulators under autotrophic or heterotrophic conditions. In this thesis, the growth and enrichment of PHA accumulators, such as Plasticicumulans acidivorans and Cupriavidus necator, were investigated as they can accumulate 90% of their cell weight as PHA. An energetic model was developed to calculate theoretical PHA yields. The true autotrophic and heterotrophic PHB yields were estimated as 2.97 (g_PHB/ 〖mol〗_(H_2 )) and 0.66 (g_PHB/ g_acetate), respectively. Moreover, the growth of C. necator was investigated in lab-scale experiments under various autotrophic, heterotrophic, and mixotrophic conditions. When C. necator was cultivated in two-stage systems, high optical densities were attained in less than 24 h. In addition, a mathematical model for the competition between PHA and non-PHA accumulators in the feast-famine enrichments was developed. The calibrated and validated model for P. acidivorans suggested that microbial diversity in mixed cultures impacted the enrichment process. Another aspect of this thesis was to propose an innovative method for enriching PHA accumulators in mixed cultures. By applying autotrophic and autotrophic-heterotrophic enrichment strategies, C. necator dominated the mixed cultures (> 90%) in less than five days. Based on this thesis findings, it can be concluded that biotechnology applications in Pb(II) remediation and PHA production could reduce the severe impacts of Pb contamination, petrochemical plastics, and climate change due to elevated CO2 levels. / Thesis / Doctor of Philosophy (PhD) / This thesis aimed to provide sustainable biotechnological solutions to three environmental challenges: lead contamination, petroleum-based plastics, and elevated CO2 levels in the atmosphere. Certain metal-reducing bacteria can grow by consuming toxic Pb(II) ions from aqueous environments and thus reduce their toxicity. Furthermore, various microorganisms can store biodegradable polymers, known as polyhydroxyalkanoates (PHAs), in their cells. The stored PHA polymers can be extracted and processed to produce biodegradable plastics. PHA accumulators can produce significant amounts of PHA by utilizing organic substrates or CO2. Therefore, PHA-based plastics can reduce environmental deterioration due to non-degradable plastics and elevated CO2 levels. Lab-scale experiments and mathematical modeling can provide a better understanding of the growth and enrichment of PHA accumulators in engineered PHA-production systems. Research findings in this thesis will allow cost-effective and sustainable production of biodegradable plastics from organic wastes and flue gas.

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Made available in DSpace on 2016-08-10T11:21:43Z (GMT). No. of bitstreams: 1 FRANCISCO DE ASSIS CRUZ DA SILVA.pdf: 3048262 bytes, checksum: aec2d3cba84f340ecbed2c921217bf44 (MD5) Previous issue date: 2015-02-20 / This dissertation aims to identify, describe and understand the current invisibility of the Feast of the Holy Spirit in the city of Araguaína-TO. That district, the demonstration in honor of the Divine experienced its heyday in the late 1960s and early 1970s, just when the region experienced a major outbreak of economic and political development, attracting thousands of devotees. Around the second half of the 1980s, however, diminished the enthusiasm and popular participation in the party, as well as the rituals and the support from the Catholic Church and the State. Our research is supported by both the literature works and publications of writers, academic institutions and articles available in electronic media, as in exploratory research with interviews with participants devotees of the Party from the 1970s to the present day. Our filing is justified in understanding how communities, especially rural ones, which have a very strong connection with religion, interact to form your cultural leather, encompassing the preservation of assumptions and heritage for future generations of social elements trainers and anthropological identity of a population. Even that may occur a transformation movement of the presence of the faithful in the celebration of the Divine Party in Araguaina-TO, especially in recent decades, yet this celebration is worthy of study so that they can understand the aspects that come motivating your loss faithful. The study results provide a glimpse that the importance of the Feast of the Holy Spirit in Araguaína-TO is the renewal of the identity of the Tocantins people, social interaction of the population, in reaffirming their cultural assumptions. In this sense, the interviews glimpse, and a nostalgia of decades past, when the Divine festival that territory was an event of great proportions, also a resumption of self-esteem and appreciation, when religious celebration had echo in the other Brazilian regions, raising the social importance of Tocantins people. / A presente dissertação objetiva identificar, descrever e compreender a invisibilidade atual da Festa do Divino Espírito Santo na cidade de Araguaína-TO. Nesse município, a manifestação em honra ao Divino conheceu seu apogeu em fins da década de 1960 e início da década de 1970, justamente quando a região passou por um importante surto de desenvolvimento econômico e político, atraindo milhares de devotos. Por volta da segunda metade dos anos de 1980, no entanto, diminuíram o entusiasmo e a participação popular na festa, assim como os rituais e o apoio da Igreja Católica e do Estado. Nossa investigação apoia-se tanto na pesquisa bibliográfica de obras e publicações de escritores, instituições acadêmicas e artigos disponibilizados em meio eletrônico, quanto na pesquisa exploratória, com entrevistas realizadas com devotos participantes da Festa desde os anos de 1970 até os dias atuais. Nossa propositura justifica-se no entendimento de como as comunidades, principalmente as rurais, que possuem uma ligação bastante forte com a religião, interagem entre si para formar o seu cabedal cultural, que engloba os pressupostos de preservação e herança para gerações futuras dos elementos sociais e antropológicos formadores da identidade de uma população. Mesmo que venha ocorrendo um movimento de transformação da presença dos fiéis nas comemorações da Festa do Divino em Araguaína-TO, principalmente nas últimas décadas, ainda assim tal comemoração é digna de estudo para que se possam compreender os aspectos que vêm motivando a sua perda de fiéis. Os resultados do estudo permitem vislumbrar que a importância da Festa do Divino Espírito Santo em Araguaína-TO está na renovação da identidade do povo tocantinense, na interação social da população, na reafirmação dos seus pressupostos culturais. Nesse sentido, os discursos dos entrevistados deixam entrever, além de uma nostalgia de décadas passadas, de quando a Festa do Divino nesse território era um acontecimento de grandes proporções, também uma retomada da autoestima e da valorização, quando a comemoração religiosa possuía eco nas demais regiões brasileiras, elevando a importância social do povo tocantinense.

Submitted by Patrícia Valim Labres de Freitas (patricial) on 2016-04-05T18:20:08Z No. of bitstreams: 1 Jairton Ortiz da Cruz_.pdf: 14115618 bytes, checksum: 91e755d63afe538b8ca009503ad79db3 (MD5) / Made available in DSpace on 2016-04-05T18:20:08Z (GMT). No. of bitstreams: 1 Jairton Ortiz da Cruz_.pdf: 14115618 bytes, checksum: 91e755d63afe538b8ca009503ad79db3 (MD5) Previous issue date: 2014-12-18 / CAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Este trabalho pretende mostrar a trajetória da Festa do Divino Espírito Santo na cidade de Gravataí/RS nos séculos XX-XXI, buscando destacar os fatores que levaram à sua interrupção na década de 1970. A cidade de Gravataí está inserida em uma área de ocupação açoriana desde século XVIII e traz na Festa do Divino, características dessa bagagem cultural. Para alcançarmos esse objetivo trabalhamos com fontes orais, documentais e bibliográficas que nos permitiram perceber o cenário da festa e seus atores principais ao longo do período estudado. Além disso, nos valemos da iconografia e das fontes jornalísticas para aprofundar a análise e perceber as nuanças da prática festiva na cidade o que nos levou a estruturar a dissertação em três capítulos. Por fim, destacamos que a relevância desta pesquisa se dá também na constatação de que a festividade auxilia na escrita da história da cidade de Gravataí. / This work aims to show the trajectory of the Divine Holy Spirit Feast in the city of Gravataí/RS in centuries XX-XXI, seeking to highlight the factors that led to his interruption in the decade of 1970. The city of Gravataí is inserted in an area of Azorean occupation since the 18th century and brings in the Feast of the Divine, characteristics of this cultural baggage. To achieve this goal we work with oral sources, documentary and bibliographical references which have allowed us to perceive the scenario of the feast and its principal actors throughout the period studied. In addition, in relied on iconography and journalistic sources to deepen the analysis and understand the nuances of practice in the city the festive that led us to structure the dissertation in three chapters. Finally, we highlight that the relevance of this research is also gives the observation that the feast assists in writing of the history of the city of Gravataí.

Made available in DSpace on 2016-04-27T19:30:59Z (GMT). No. of bitstreams: 1 Claudia Laurido Figueira.pdf: 8128742 bytes, checksum: bdd4ab8a5c63bf0e4a339c2c9085f86c (MD5) Previous issue date: 2014-09-03 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / This study aims to investigate the process of the (re) establishment of the Feast of Sairé in Alter do Chão (PA) in 1973 from the memories of leadership relating them to the experiences in the feasts of saints of family devotion and puxiruns (gathering) process. To understand the values and the constituent elements of the party, it was essential to elicit memories of the interlocutors considering their daily lives which were articulated with the records of meetings of the Community Council, photographic records and observations. From the interlacement, and analysis of the sources it was revealed, the sense of community as a guiding principle of the party experienced in work, leisure, party of saints and the Council who planned and organized the party. In 1997, the municipal government of Santarém appropriated the administration of the folklore part, administering it and removing the community s control and management on the funding of the party. The presentations were organized in perspective of the "spectacles" and concerts. In this process, it is pertinent to understand the tensions, negotiations and mediations established between the leaders and the municipality around the party / A pesquisa tem como objetivo estudar o processo de (re) constituição da Festa do Sairé em de Alter do Chão (PA) em 1973 a partir das memórias das lideranças, relacionando-as às experiências vivenciadas nas festas de santos de devoção familiar e nos puxiruns. Para compreender os valores e elementos constitutivos da festa foi fundamental suscitar as lembranças dos interlocutores considerando seu cotidiano, as quais foram articulados com os registros das reuniões do Conselho Comunitário, registros fotográficos e observações. A partir do cruzamento e análise das fontes foi possível perceber o sentido comunitário como princípio norteador da festa experimentado no trabalho, no lazer, nas festas de santos e no Conselho que planejava e organizava a festa. Em 1997 a prefeitura municipal de Santarém apropriou-se da parte folclórica administrando-a e retirando da comunidade seu poder de gerenciamento sobre o recurso da festa. As apresentações foram organizadas na perspectiva do espetáculo e do show. Nesse processo, é pertinente entender as tensões, negociações e mediações estabelecidas entre as lideranças e a prefeitura em torno da festa

Made available in DSpace on 2016-04-27T19:31:03Z (GMT). No. of bitstreams: 1 Amanda Alexandre Ferreira Geraldes.pdf: 11985914 bytes, checksum: de39077dc5918f2ba3a826a76505b911 (MD5) Previous issue date: 2015-03-02 / Conselho Nacional de Desenvolvimento Científico e Tecnológico / The Feast of the Divine Holy Spirit in the city of Pirenópolis, in the state of Goiás (Brazil), occupies a special place in the collective imaginary of the community. The research sought to understand how and why this space was occupied, what is your singularity and how it was - and still is today - the process of this memory s construction. The research aims to analyze objects of material culture produced for the Feast and seeks to identify the relation between the meanings of the symbols and their representations in the collectivity of the community. The ritual objects chosen for this study are the verônicas of alfenim and the paper masks and flowers. The verônica is a gift from the Divine Empire and is associated with the devotional practices of popular religiosity. The masks and flowers express the popular culture in comic and festive irreverence of his masked ones. Therefore, we believe that knowledges, arts of making and the tradition are supported by a memory and builds collective and individual identities. We understand that the Feast merges with the history of the city, the family history and with the life history of the individual. The Feast causes great movement and popular involvement, and, more than that, a family involvement that supports the duty networks. The devotion to the Divine and the experience in the Feast are part of the very essence of the individual, the constitution of his identity, his memory, his life / A Festa do Divino Espírito Santo da cidade de Pirenópolis, no estado de Goiás, ocupa um espaço especial no imaginário coletivo da comunidade. A pesquisa buscou compreender como e por que esse espaço foi ocupado, qual sua singularidade e como foi - e é ainda hoje - o processo de construção dessa memória. Para tanto, o trabalho propõe analisar objetos da cultura material produzidos para a Festa e busca identificar a relação estabelecida entre os significados dos símbolos e suas representações na coletividade da comunidade. Os objetos rituais escolhidos para o estudo são as verônicas de alfenim, as máscaras e as flores de papel. A verônica é presente do Império do Divino e está associada às práticas devocionais da religiosidade popular. As máscaras e as flores expressam a cultura popular na comicidade e irreverência festiva de seus mascarados. Para isso, entendemos que os saberes, as artes de fazer e a tradição são sustentados por uma memória e constroem referências identitárias coletivas e individuais. Foi possível constatar que a Festa se confunde com a história da cidade, com a história familiar, com a história de vida do indivíduo. A Festa provoca grande movimentação e envolvimento popular, e, mais que isso, um envolvimento familiar que se respalda nas redes de obrigação. A devoção ao Divino e a vivência na festa fazem parte da própria essência do indivíduo, da constituição de sua identidade, de sua memória, de sua vida

Submitted by Filipe dos Santos (fsantos@pucsp.br) on 2017-02-16T12:33:24Z No. of bitstreams: 1 Marco Antonio Fontes de Sá.pdf: 12581511 bytes, checksum: 1e34f2547d91a3552a431906e020c78e (MD5) / Made available in DSpace on 2017-02-16T12:33:25Z (GMT). No. of bitstreams: 1 Marco Antonio Fontes de Sá.pdf: 12581511 bytes, checksum: 1e34f2547d91a3552a431906e020c78e (MD5) Previous issue date: 2017-02-02 / Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPq / Fundação São Paulo - FUNDASP / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / The devotion of those enslaved in Brazil to the so-called black saints, especially Our Lady of Rosary and Saint Benedict, began in Central Africa, particularly where Congo and Angola are today, before Cabral’s arrival to the land that would be Brazil. Unlike what is often called syncretism and defined as a simple replacement of icons, Catholicism that grew out of those brought from Africa as slaves had a much more complex and elaborated origin. It was this special Catholicism that unfolded in the feasts in devotion to the same saints that exist until today in all Brazil. This research intends, through a reading of photographs obtained over almost 10 years, to point out elements of this original African culture, of people that were called Bantu, showing how these elements are still present today. Studies on this religiosity, cosmology or spirituality, whatever the reader's preference, were made punctually, always focused on a community or city. The importance of this work is to bring a comparison of these parties in various regions of Brazil and to show Bantu presence in all of them / A devoção dos escravizados, no Brasil colônia, aos chamados santos negros, de modo especial N. Sra. do Rosário e São Benedito começou na África Central, de modo particular onde hoje estão o Congo e Angola, antes da chegada de Cabral ao que iria ser o Brasil. Diferentemente do que é frequentemente chamado de sincretismo e definido como uma simples substituição de ícones, o catolicismo que cresceu entre os que foram trazidos da África como escravos tinha uma origem muito mais complexa e elaborada. Foi esse catolicismo especial que se desdobrou nas festas em devoção aos mesmos santos que existem até hoje em todo o Brasil. Essa pesquisa pretende, através de uma leitura de fotografias obtidas ao longo de quase 10 anos, apontar elementos dessa cultura africana original, de povos que foram chamados de Bantu, mostrando como esses elementos continuam presentes até hoje. Estudos sobre essa religiosidade, cosmologia ou espiritualidade, qualquer que seja a preferência do leitor, foram feitas pontualmente, sempre focadas em uma comunidade ou cidade. A importância desse trabalho é trazer uma comparação dessas festas em várias regiões do Brasil e mostrar a presença Bantu em todas elas

The objects discovered in Tomb 79 at the necropolis of Salamis, Cyprus have garnered much attention since their discovery. The material from this tomb, however, needs an in-depth, object-by-object analysis that will lead to a greater understanding of the burial as a whole. In my thesis, I offer a detailed case study of a single item, an ivory-covered wooden chair—so-called Throne Γ—as exemplifying an approach to this analysis. Based on the excavation team’s exacting reconstruction, the chair is four-legged with armrests and a slightly curved backrest. Ivory overlays the entirety of the chair except on a few sections of the backrest where the wood shows through. Here as well, both figural and geometric designs decorate the ivory, and the top bar was originally overlaid with gold. As a whole, Throne Γ would have appeared as a solid ivory object, embellished with wood and gold, and was likely draped with textiles. In this study, I analyze Throne Γ as an agent of identity. To do so, I follow the example of other scholars such as Irene Winter and Marian Feldman and employ the theory of object agency, addressing Throne Γ as an affective entity. When placed in a social context—i.e., when involved in human interaction—such agentive objects actively influence their surroundings. In this case, I analyze how Throne Γ affected the individual in whose tomb it was buried. I argue that through its various affective “mechanisms”—its nature as a luxury object, the value of its ivory material, its sensory qualities (including luminosity, texture, and fragrance), its iconography, and its ritual function—Throne Γ projected a king-like identity upon the deceased individual from Tomb 79. His actual political and social power during his lifetime, however, may have been less than that suggested by the mechanisms of the chair. The inclusion of Throne Γ in the burial was therefore a conscious choice and the identity the chair projected deliberate. It was meant to agentively mark, and thus legitimize, the deceased as a politically-able, diplomatically-savvy, and divinely-touched figure in the early days of monarchy on Cyprus. / text

This study is about the work around festivals and traditions that takes place in multicultural preschools. The purpose of this study is to describe and reflect upon the work around festivals and traditions in multicultural preschools from the view of five preschool teachers who are active in their profession.  The purpose is also to investigate which festivals and traditions that are given attention at preschool and for what reason according to the preschool teachers. The method of research chosen in this study is qualitative in the form of individual interviews with the intention of obtaining and interpreting the descriptions and reflections of the informants around the subject. The results will be analyzed from an intercultural perspective. The results show that all investigated preschools celebrate the traditional Swedish festivals Christmas, St. Lucia’s day, Easter and Midsummer, and that these festivals take up lots of space in terms of time and labor. At some of the preschools attention was also given to other festivals from different faiths and cultures out of diversity and a more globalized perspective. The results also revealed that all of the preschool teachers were positive to giving attention to festivals from other faiths and cultures. It was considered to bring an increased understanding and respect for differences between people. It appeared that an operation with increased cultural features would result in the confrontation of some difficulties.