Molecular dynamics simulation and density functional theory were applied to calculate heats of immersion (Himm) of n-heptane, toluene, pyridine and water on two model sand surfaces and two model clay surfaces. Our results indicated that water showed the highest Himm for the model clay surfaces when multi-molecular water layers were used but the lowest when a single molecular layer was used. Simulations of a single molecular water layer sandwiched between a single molecular layer of the aforementioned organic compounds and the octahedral surface of clay indicated that the water layer was not stable. In particular, water molecules tended to desorb from the surface and clustered together to form water/water hydrogen bonds. Given the nature of bitumen molecules, the current results support the hypothesis that a pre-existing water layer on the sand and clay surfaces in raw oil sands is plausible so long as it is thick enough. / Chemical Engineering

Knowledge about the structure, conformation and dynamics of carbohydrates is important in our understanding of the way carbohydrates function in biological systems, for example in intermolecular signaling and recognition. This thesis is a summary of five papers studying these properties in carbohydrate-containing molecules with NMR spectroscopy and molecular dynamics simulations. In paper I, the ring-conformations of the six-membered rings of two carbaiduronic analogs were investigated. These carbasugars could potentially be used as hydrolytically stable mimics of iduronic acid in drugs. The study showed that the equilibrium is entirely shifted towards the 4C1 conformation. Paper II is an investigation of the conformational flexibility and dynamics of two (1→6)-linked disaccharides related to an oligosaccharide epitope expressed on malignant tumor cells. In paper III, the conformational space of the glycosidic linkage of an alfa-(1→2) linked mannose disaccharide present in N- and O-linked glycoproteins, was studied. A maximum entropy analysis using different priors as background information was used and four new Karplus equations for 3JC,C and 3JC,H coupling constants, related to the glycosidic linkage, were presented. Paper IV describes a structural elucidation of the exopolysaccharide (EPS) produced by Streptococcus thermophilus ST1, a major dairy starter used in yoghurt and cheese production. The EPS contains a hexasaccharide repeating unit of d-galactose and d-glucose residues, which is a new EPS structure of the S. thermophilus species. In paper V, the dynamics of three generations of glycodendrimers were investigated by NMR diffusion and 13C NMR relaxation studies. Three different correlations times were identified, one global correlation time describing the rotation of the dendrimer as a whole, one local correlation time describing the reorientation of the C-H vectors, and one correlation time describing the pulsation of a dendrimer branch.

Thesis (Ph. D.)--Catholic University of America, 1942. / A Study of the way of life of the Church of the brethren. cf. p. 9. Bibliography: p. 179-184.

Thesis (Ph. D.)--Catholic University of America, 1942. / Bibliography: p. 58-59.

Thesis (Ph. D.)--Catholic University of America, 1942. / Bibliography: p. 58-59.

Thesis (Ph. D.)--Johns Hopkins University, 2002. / Vita. U.M.I. no. 3028253. Includes bibliographical references (leaves 143-149) and abstract.

Thesis (M.S.)--Ohio University, June, 2005. / Title from PDF t.p. Includes bibliographical references (p. 116-131)

The Malingered Depression Scale (Md Scale; Steffan, Clopton, & Morgan, 2003) was recently developed for use with the MMPI-2 in attempts to distinguish individuals with genuine symptoms of depression from individuals who feign depression on the test. With respect to the Md scale, a relative lack of research and mixed findings regarding its utility are problematic; therefore, these issues were explored. The predictive and incremental validity of the Md scale were tested in this study to determine if use of the Md scale conferred a distinct predictive advantage over standard validity scales (e.g. F, FB, FP) in the differentiation between participants instructed to feign depression and participants who, prior to taking the MMPI-2, endorsed a significant number of depressive symptoms on a self-report measure. The Md scale demonstrated predictive and incremental validity in this study in distinguishing the two groups; however several limitations arose regarding use of the Md scale, most notably conceptual clarity within participant groups and problems regarding the use of cut scores.

ML (MD-2-related lipid-recognition) domain containing proteins are recognized as immune-related molecules. They do not belong among well-studied proteins in ticks although their occurence is quite often. Generally, ML proteins are involved in innate immunity processes, lipid binding and transport. Usually, expression of tick ML domain containing proteins is induced by blood feeding. Two members of the ML protein family, ML-domain containing protein and Der-p2 allergen-like protein were isolated from Ixodes ricinus and characterized for the first time.

Made available in DSpace on 2016-08-29T15:33:14Z (GMT). No. of bitstreams: 1 tese_4166_.pdf: 2523087 bytes, checksum: 4a075861a23a6fe57d914d41392e70a5 (MD5) Previous issue date: 2011-04-15 / Com a implantação do Sistema Brasileiro de Televisão Digital, e com a possibilidade de criação de aplicações interativas, o domínio de Televisão Digital é um ambiente a ser explorado por aplicações inovadoras, como é o caso das Aplicações Sensíveis ao Contexto. Aplicações Sensíveis ao Contexto utilizam informações contextuais do usuário para acionar serviços de acordo com a necessidade ou a situação atual do usuário, e podem, portanto, potencialmente enriquecer a experiência do usuário ao assistir TV. O objetivo desta dissertação é propor uma metodologia orientada a modelos para auxiliar o desenvolvimento dessas aplicações no ambiente de TV Digital (TVD), desde a fase de modelagem à realização, tendo como alvo de implementação a plataforma Ginga, que é o middleware definido pelo SBTVD para desenvolvimento de aplicações interativas. A metodologia oferece suporte à modelagem do universo de discurso da aplicação através de modelos de contexto e situação, bem como à definição de comportamentos reativos de aplicações usando uma abordagem baseada em regras. Para isso, este trabalho propõe uma linguagem baseada em regras denominada ECA-DL TVD, que permite a especificação de comportamentos reativos através de eventos, condições e ações. Este trabalho também define uma arquitetura conceitual, que visa estruturar o Gerenciador de Contexto, um dos componentes do Ginga. Uma das principais contribuiçoes deste trabalho volta-se para a geração automática de código NCL referente a (parte) dessa arquitetura conceitual. O trabalho propõe a utilização de técnicas da área de desenvolvimento orientado a modelos (MDD) e frameworks de transformação para que, a partir de modelos de contexto, situações e regras ECA-DL TVD, seja gerado código NCL. Finalmente, são apresentados dois cenários de aplicação que visam demonstrar a validade da metodologia proposta. Palavras-chave: Aplicações Sensíveis ao Contexto, TV Digital, Ginga, NCL, MDD.