968 resultados para two-centre atomic orbital close coupling method
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Introduction: This paper considers that information science (IS) literature covers a diversity of thematics with low emphasis on researches about conducting research. The study analyzes the scientific production of authors who investigate about research methodology in the information science (IS) literature, and the references used to lay the foundation of the methodological issues regarding the area. It discusses the methodological and epistemological positions of the leading researchers highlighted as the most productive investigators on the subject in the country. Method: The research adopts the content analysis coupled with metric studies to contextualize the indicators related to productivity, to the types of authorship and citation analysis. The bibliographic coupling method is considered an analysis mode which analyzes concomitant citations. It develops a theoretical framework about the importance of scientific production analysis in different knowledge fields. The study investigates, from a theoretical perspective, the concepts about research methodology and the complementarity between methodology and epistemology in conducting research. Results: The results of the analysis showed that the production of the highlighted authors presents the methodology as a thematic focus to be applied to IS contexts, as well as a research object in the field. The prominent productivity of the authors is justified especially by deepening the meta studies about the ways to conduct research in IS. This study also identifies a trend to single-authored studies about the theme. Conclusions: The research considers that meta studies and applied and methodological studies are important to recognize a consistent theoretical and practical core in the IS area. Regarding the epistemological influences identified by the citation analysis, the study observes that the critical rationalist epistemology and the social and political epistemology are highlighted in the construction of the theoretical framework of the most productive authors.
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Fuel cells are a very promising solution to the problems of power generation and emission of pollutant to the environment, excellent to be used in stationary application and mobile application too. The high cost of production of these devices, mainly due to the use of noble metals as anode, is a major obstacle to massive production and deployment of this technology, however the use of intermetallic phases of platinum combined with other metals less noble has been evaluated as electrodes in order to minimize production costs and still being able to significantly improve the catalytic performance of the anode. The study of intermetallic phases, exclusively done by experimental techniques is not complete and demand that other methods need to be applied to a deeper understanding of the behavior geometric properties and the electronic structure of the material, to this end the use of computer simulation methods, which have proved appropriate for a broader understanding of the geometric and electronic properties of the materials involved, so far not so well understood.. The use of computational methods provides answers to explain the behavior of the materials and allows assessing whether the intermetallic may be a good electrode. In this research project was used the Quantum-ESPRESSO package, based on the DFT theory, which provides the self-consistent field calculations with great precision, calculations of the periodic systems interatomic force, and other post-processing calculations that points to a knowledge of the geometric and electronic properties of materials, which may be related to other properties of them, even the electrocatalytic. The electronic structure is determined from the optimized geometric structure of materials by analyzing the density of states (DOS) projected onto atomic orbital, which determines the influence of the electrocatalytic properties of the material... (Complete abstract click electronic access below)
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This study compares two educational practices: the Rural School method (Escola do Campo) and the SESI teaching method, suggesting that the latter one is inefficient when applied to rural schools, as illustrated with a case study of a rural school that was obliged to adopt this method in 2012. The epistemological basis of a dialogical pedagogy for rural education has been used in order to criticize the practices of a method whose origins in the industrial ideology and in consumerism promotes a true cultural invasion, according to Paulo Freire, hindering the students' dialogues with respect to the ways of life in rural areas and in towns – an interaction that assured school performance in the previous educational system, which has been arbitrarily discontinued by the political power. Different surveys were used in this study for both compared cases, specially dissertations that have evaluated the Rural School project (Projeto Escola do Campo), adopted in Araraquara in 2004, a dissertation about the SESI teaching method that has discussed its new didactic material and, also, an evaluation of the contents of a representative sample of textbooks of History, Geography, Sciences and Mathematics for the 6th grade of elementary school. It is a theoretical text, not an essay, considering that it is based on concrete situations, which were explained using researches on the implicit themes and summarizes the analytical procedures that have allowed to unveil, in the textbooks prepared by SESI, the stimulus and the valorization of consumerism, without any criticism and environment concerns.
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The extraocular muscle fibres of the South-American opossum were determined according to their metabolic profiles using NADH-diaforase, and myofibrilar ATPase after pre-incubation in both acid (pH 4.3) and alkaline (pH 10.4) media. Three muscles were selected to study the arrangement of the fibres (obliquous dorsalis, rectus dorsalis and rectus lateralis muscles). It was demonstrated that they are organized in two layers: the orbital layer composed by small diameter fibres and the global layer with three-times thicker fibres than the former. The global layer has three fibre types: white, red and intermediate; while the orbital layer presents two fibre types, which react differently to the ATPase.
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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All doublet and quartet electronic states correlating with the first dissociation channel of SeCl and some Rydberg states are investigated theoretically at the CASSCF/MRCI level of theory using extended basis sets, including the contribution of spin-orbit effects. The similarity of the potential energy curves with those of SeF suggests that spectroscopic constants for the ground (X (2)Pi) and the first excited quartet (a(4)Sigma) of SeCl could also be determined via an emission resulting from the reaction of selenium with atomic chlorine. The coupling constant of the ground state at R-e is estimated as -1610 cm (1). The potential energy curves calculated and the derived spectroscopic constants do not support the interpretation and assignment of the scarce transitions recorded experimentally as due to (2)Pi-(2)Pi emissions. That the few observed lines might arise from transitions from the state b(4)Sigma(-)(1/2) to a very high vibrational level of the state a(4)Sigma(-)(1/2) is an open possibility, however, the number of vibrational states and the calculated Delta G(1/2) differ significantly from the reported ones. (C) 2012 Elsevier B. V. All rights reserved.
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Premise: In the literary works of our anthropological and cultural imagination, the various languages and the different discursive practices are not necessarily quoted, expressly alluded to or declared through clear expressive mechanisms; instead, they rather constitute a substratum, a background, now consolidated, which with irony and intertextuality shines through the thematic and formal elements of each text. The various contaminations, hybridizations and promptings that we find in the expressive forms, the rhetorical procedures and the linguistic and thematic choices of post-modern literary texts are shaped as fluid and familiar categories. Exchanges and passages are no longer only allowed but also inevitable; the post-modern imagination is made up of an agglomeration of discourses that are no longer really separable, built up from texts that blend and quote one another, composing, each with its own specificities, the great family of the cultural products of our social scenario. A literary work, therefore, is not only a whole phenomenon, delimited hic et nunc by a beginning and an ending, but is a fragment of that complex, dense and boundless network that is given by the continual interrelations between human forms of communication and symbolization. The research hypothesis: A vision is delineated of comparative literature as a discipline attentive to the social contexts in which texts take shape and move and to the media-type consistency that literary phenomena inevitably take on. Hence literature is seen as an open systematicity that chooses to be contaminated by other languages and other discursive practices of an imagination that is more than ever polymorphic and irregular. Inside this interpretative framework the aim is to focus the analysis on the relationship that postmodern literature establishes with advertising discourse. On one side post-modern literature is inserted in the world of communication, loudly asserting the blending and reciprocal contamination of literary modes with media ones, absorbing their languages and signification practices, translating them now into thematic nuclei, motifs and sub-motifs and now into formal expedients and new narrative choices; on the other side advertising is chosen as a signification practice of the media universe, which since the 1960s has actively contributed to shaping the dynamics of our socio-cultural scenarios, in terms which are just as important as those of other discursive practices. Advertising has always been a form of communication and symbolization that draws on the collective imagination – myths, actors and values – turning them into specific narrative programs for its own texts. Hence the aim is to interpret and analyze this relationship both from a strictly thematic perspective – and therefore trying to understand what literature speaks about when it speaks about advertising, and seeking advertising quotations in post-modern fiction – and from a formal perspective, with a search for parallels and discordances between the rhetorical procedures, the languages and the verifiable stylistic choices in the texts of the two different signification practices. The analysis method chosen, for the purpose of constructive multiplication of the perspectives, aims to approach the analytical processes of semiotics, applying, when possible, the instruments of the latter, in order to highlight the thematic and formal relationships between literature and advertising. The corpus: The corpus of the literary texts is made up of various novels and, although attention is focused on the post-modern period, there will also be ineludible quotations from essential authors that with their works prompted various reflections: H. De Balzac, Zola, Fitzgerald, Joyce, Calvino, etc… However, the analysis focuses the corpus on three authors: Don DeLillo, Martin Amis and Aldo Nove, and in particular the followings novels: “Americana” (1971) and “Underworld” (1999) by Don DeLillo, “Money” (1984) by Martin Amis and “Woobinda and other stories without a happy ending” (1996) and “Superwoobinda” (1998) by Aldo Nove. The corpus selection is restricted to these novels for two fundamental reasons: 1. assuming parameters of spatio-temporal evaluation, the texts are representative of different socio-cultural contexts and collective imaginations (from the masterly glimpses of American life by DeLillo, to the examples of contemporary Italian life by Nove, down to the English imagination of Amis) and of different historical moments (the 1970s of DeLillo’s Americana, the 1980s of Amis, down to the 1990s of Nove, decades often used as criteria of division of postmodernism into phases); 2. adopting a perspective of strictly thematic analysis, as mentioned in the research hypothesis, the variations and the constants in the novels (thematic nuclei, topoi, images and narrative developments) frequently speak of advertising and inside the narrative plot they affirm various expressions and realizations of it: value ones, thematic ones, textual ones, urban ones, etc… In these novels the themes and the processes of signification of advertising discourse pervade time, space and the relationships that the narrator character builds around him. We are looking at “particle-characters” whose endless facets attest the influence and contamination of advertising in a large part of the narrative developments of the plot: on everyday life, on the processes of acquisition and encoding of the reality, on ideological and cultural baggage, on the relationships and interchanges with the other characters, etc… Often the characters are victims of the implacable consequentiality of the advertising mechanism, since the latter gets the upper hand over the usual processes of communication, which are overwhelmed by it, wittingly or unwittingly (for example: disturbing openings in which the protagonist kills his or her parents on the basis of a spot, former advertisers that live life codifying it through the commercial mechanisms of products, sons and daughters of advertisers that as children instead of playing outside for whole nights saw tapes of spots.) Hence the analysis arises from the text and aims to show how much the developments and the narrative plots of the novels encode, elaborate and recount the myths, the values and the narrative programs of advertising discourse, transforming them into novel components in their own right. And also starting from the text a socio-cultural reference context is delineated, a collective imagination that is different, now geographically, now historically, and from comparison between them the aim is to deduce the constants, the similarities and the variations in the relationship between literature and advertising.
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A new conversion structure for three-phase grid-connected photovoltaic (PV) generation plants is presented and discussed in this Thesis. The conversion scheme is based on two insulated PV arrays, each one feeding the dc bus of a standard 2-level three-phase voltage source inverter (VSI). Inverters are connected to the grid by a traditional three-phase transformer having open-end windings at inverters side and either star or delta connection at the grid side. The resulting conversion structure is able to perform as a multilevel VSI, equivalent to a 3-level inverter, doubling the power capability of a single VSI with given voltage and current ratings. Different modulation schemes able to generate proper multilevel voltage waveforms have been discussed and compared. They include known algorithms, some their developments, and new original approaches. The goal was to share the grid power with a given ratio between the two VSI within each cycle period of the PWM, being the PWM pattern suitable for the implementation in industrial DSPs. It has been shown that an extension of the modulation methods for standard two-level inverter can provide a elegant solution for dual two-level inverter. An original control method has been introduced to regulate the dc-link voltages of each VSI, according to the voltage reference given by a single MPPT controller. A particular MPPT algorithm has been successfully tested, based on the comparison of the operating points of the two PV arrays. The small deliberately introduced difference between two operating dc voltages leads towards the MPP in a fast and accurate manner. Either simulation or experimental tests, or even both, always accompanied theoretical developments. For the simulation, the Simulink tool of Matlab has been adopted, whereas the experiments have been carried out by a full-scale low-voltage prototype of the whole PV generation system. All the research work was done at the Lab of the Department of Electrical Engineering, University of Bologna.
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The use of guided ultrasonic waves (GUW) has increased considerably in the fields of non-destructive (NDE) testing and structural health monitoring (SHM) due to their ability to perform long range inspections, to probe hidden areas as well as to provide a complete monitoring of the entire waveguide. Guided waves can be fully exploited only once their dispersive properties are known for the given waveguide. In this context, well stated analytical and numerical methods are represented by the Matrix family methods and the Semi Analytical Finite Element (SAFE) methods. However, while the former are limited to simple geometries of finite or infinite extent, the latter can model arbitrary cross-section waveguides of finite domain only. This thesis is aimed at developing three different numerical methods for modelling wave propagation in complex translational invariant systems. First, a classical SAFE formulation for viscoelastic waveguides is extended to account for a three dimensional translational invariant static prestress state. The effect of prestress, residual stress and applied loads on the dispersion properties of the guided waves is shown. Next, a two-and-a-half Boundary Element Method (2.5D BEM) for the dispersion analysis of damped guided waves in waveguides and cavities of arbitrary cross-section is proposed. The attenuation dispersive spectrum due to material damping and geometrical spreading of cavities with arbitrary shape is shown for the first time. Finally, a coupled SAFE-2.5D BEM framework is developed to study the dispersion characteristics of waves in viscoelastic waveguides of arbitrary geometry embedded in infinite solid or liquid media. Dispersion of leaky and non-leaky guided waves in terms of speed and attenuation, as well as the radiated wavefields, can be computed. The results obtained in this thesis can be helpful for the design of both actuation and sensing systems in practical application, as well as to tune experimental setup.
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Il lavoro di tesi si propone di analizzare l'evoluzione dinamica di una faglia caratterizzata da due asperità complanari contraddistinte da diverso attrito (modello asimmetrico) e da accoppiamento viscoelastico. Il modello reologico assunto per la crosta terrestre è di tipo Maxwelliano: lo sforzo trasferito da un'asperità all'altra in occasione degli scorrimenti delle asperità stesse subisce parziale rilassamento durante il periodo intersismico, con conseguente anticipo o ritardo degli eventi sismici successivi. Lo studio del sistema viene condotto tramite un modello di faglia discreto, in cui lo stato della faglia è determinato da tre variabili che rappresentano i deficit di scorrimento delle asperità e il loro accoppiamento viscoelastico. Scopo principale della tesi è quello di caratterizzare i differenti modi dinamici del sistema, determinando equazioni del moto e orbite nello spazio delle fasi e confrontando i risultati ottenuti con i modelli precedentemente sviluppati, con particolare riferimento al caso simmetrico (asperità caratterizzate dallo stesso attrito) studiato in [Amendola e Dragoni (2013)] e al caso di accoppiamento puramente elastico analizzato in [Dragoni e Santini (2012)]. Segue l'applicazione del modello all'evento sismico verificatosi in Alaska nel 1964, generato dallo scorrimento delle asperità di Kodiak Island e Prince William Sound: lo studio verte in particolare sulla valutazione dello stato di sforzo sulla faglia prima e dopo il terremoto, la determinazione della funzione sorgente (moment rate) a esso associata e la caratterizzazione della possibile evoluzione futura del sistema. Riferimenti bibliografici Amendola, A. & Dragoni, M., “Dynamics of a two-fault system with viscoelastic coupling”. Nonlinear Processes in Geophysics, 20, 1–10, 2013. Dragoni, M. & Santini, S., “Long-term dynamics of a fault with two asperities of different strengths”. Geophysical Journal International, 191, 1457–1467, 2012.
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This work considers the reconstruction of strong gravitational lenses from their observed effects on the light distribution of background sources. After reviewing the formalism of gravitational lensing and the most common and relevant lens models, new analytical results on the elliptical power law lens are presented, including new expressions for the deflection, potential, shear and magnification, which naturally lead to a fast numerical scheme for practical calculation. The main part of the thesis investigates lens reconstruction with extended sources by means of the forward reconstruction method, in which the lenses and sources are given by parametric models. The numerical realities of the problem make it necessary to find targeted optimisations for the forward method, in order to make it feasible for general applications to modern, high resolution images. The result of these optimisations is presented in the \textsc{Lensed} algorithm. Subsequently, a number of tests for general forward reconstruction methods are created to decouple the influence of sourced from lens reconstructions, in order to objectively demonstrate the constraining power of the reconstruction. The final chapters on lens reconstruction contain two sample applications of the forward method. One is the analysis of images from a strong lensing survey. Such surveys today contain $\sim 100$ strong lenses, and much larger sample sizes are expected in the future, making it necessary to quickly and reliably analyse catalogues of lenses with a fixed model. The second application deals with the opposite situation of a single observation that is to be confronted with different lens models, where the forward method allows for natural model-building. This is demonstrated using an example reconstruction of the ``Cosmic Horseshoe''. An appendix presents an independent work on the use of weak gravitational lensing to investigate theories of modified gravity which exhibit screening in the non-linear regime of structure formation.
The formation of OH radicals from Criegee intermediates: a LIF-FAGE study from laboratory to ambient
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Das Hydroxyl Radikal ist, auf globalem Maßstab, das bedeutendste Oxidant in der Atmosphäre. Es initiiert den Abbauprozess vieler, teilweise schädlicher, Spurengase und insbesondere den von flüchtigen Kohlenwasserstoffen (VOC). Die OH Konzentration ist somit ein gutes Maß für die augenblickliche Selbstreinigungskapazität der Atmosphäre. Messungen zu nächtlicher Zeit mit LIF-FAGE-Instrumenten (engl.: laser-induced fluorescence - fluorescence assay by gas expansion) haben Konzentrationen des Hydroxylradikals (OH) ergeben, die signifikant höher waren, als sich mit der bekannten Chemie erklären ließ. Um herauszufinden, ob ein solches Signal wirklich atmosphärisches OH ist oder von einer störenden Spezies stammt, die im Messinstrument OH produziert, wurde das LIF-FAGE-Instrument des Max-Planck-Instituts für Chemie (MPIC) im Rahmen dieser Doktorarbeit modifiziert und getestet. Dazu wurde ein so genannter Inlet Pre-Injector (IPI) entwickelt, mit dem in regelmäßigen Abständen ein OH-Fänger in die Umgebungsluft abgegeben werden kann, bevor das OH vom Instrument erfasst wird. Mit dieser Technik ist es möglich, ein Hintergrund-OH (OHbg), d. h. ein im Instrument erzeugtes OH-Signal, vom gemessenen OH-Gesamtsignal (OHtot) zu trennen. Die Differenz zwischen OHtot und OHbg ist die atmosphärische OH-Konzentration (OHatm). Vergleichsmessungen mit der hier entwickelten Technik, dem IPI, in zwei verschiedenen Umgebungen mit Instrumenten basierend auf Massenspektrometrie mit chemischer Ionisation (CIMS, engl.: chemical ionization mass spectrometry) als alternativer Methode des OH-Nachweises, zeigten eine weitgehende Übereinstimmung. Eine umfassende Beschreibung des Systems zur Ermittlung der Ursache des OHbg hat ergeben, dass es weder von einem Artefakt des Instruments noch von hinlänglich bekannten und beschriebenen LIF-FAGE-Interferenzen stammt. Zur Bestimmung der Spezies, die das OHbg-Signal verursacht, wurden verschiedene Laborstudien durchgeführt. Die Arbeit im Rahmen dieser Doktorarbeit hat ergeben, dass das LIF-FAGE-Instrument leicht auf OH reagiert, das beim monomolekularen Zerfall stabilisierter Criegee-Intermediate (SCI) im Niederdruckbereich des Instruments gebildet wird. Criegee-Intermediate oder Carbonyloxide entstehen bei der Ozonolyse ungesättigter flüchtiger Kohlenwasserstoffverbindungen (VOC, engl.: volatile organic compounds) und können daher in der Umgebungsluft vorkommen. Anhand von Tests mit verschiedenen Verweilzeiten der SCI im Niederdruckbereich des Instruments in Verbindung mit einem detaillierten Modell mit der neuesten SCI-Chemie wurde die monomolekulare Zerfallsgeschwindigkeit von 20 10 s-1 für den syn-Acetaldehyd-Oxykonformer bestimmt. Der in Feldkampagnen gemessene OHbg-Wert wurde dahingehend untersucht, ob SCI die Quelle des beobachteten Hintergrund-OH im Feld sein könnten. Das Budget für die SCI-Konzentration, das für die Kampagnen HUMPPA-COPEC 2010 und HOPE 2012 berechnet wurde, ergab eine SCI-Konzentration zwischen ca. 103 und 106 Molekülen pro cm3. In der Kampagne HUMPPA-COPEC 2010 ergab die Schwefelsäurekonzentration, dass die OH-Oxidation von SO2 allein die gemessene H2SO4-Konzentration nicht erklären konnte. In dieser Arbeit konnte gezeigt werden, dass das Hintergrund-OH mit dieser ungeklärten Produktionsrate von H2SO4 korreliert und somit die Oxidation von SO2 durch SCI als mögliche Erklärung in Frage kommt. Ferner korreliert das Hintergrund-OH in der Kampagne HOPE 2012 mit dem Produkt aus Ozon und VOC und konnte mit SO2 als SCI Fänger entfernt werden. Qualitativ zeigen wir somit, dass das in der Umgebungsluft gemessene Hintergrund-OH wahrscheinlich durch den monomolekularen Zerfall von SCI verursacht wird, doch sind weitere Studien notwendig, um die quantitativen Beziehung für diese Spezies und dem Hintergrund-OH in unserem Instrument zu bestimmen.
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BACKGROUND CONTEXT: The Neck Disability Index frequently is used to measure outcomes of the neck. The statistical rigor of the Neck Disability Index has been assessed with conflicting outcomes. To date, Confirmatory Factor Analysis of the Neck Disability Index has not been reported for a suitably large population study. Because the Neck Disability Index is not a condition-specific measure of neck function, initial Confirmatory Factor Analysis should consider problematic neck patients as a homogenous group. PURPOSE: We sought to analyze the factor structure of the Neck Disability Index through Confirmatory Factor Analysis in a symptomatic, homogeneous, neck population, with respect to pooled populations and gender subgroups. STUDY DESIGN: This was a secondary analysis of pooled data. PATIENT SAMPLE: A total of 1,278 symptomatic neck patients (67.5% female, median age 41 years), 803 nonspecific and 475 with whiplash-associated disorder. OUTCOME MEASURES: The Neck Disability Index was used to measure outcomes. METHODS: We analyzed pooled baseline data from six independent studies of patients with neck problems who completed Neck Disability Index questionnaires at baseline. The Confirmatory Factor Analysis was considered in three scenarios: the full sample and separate sexes. Models were compared empirically for best fit. RESULTS: Two-factor models have good psychometric properties across both the pooled and sex subgroups. However, according to these analyses, the one-factor solution is preferable from both a statistical perspective and parsimony. The two-factor model was close to significant for the male subgroup (p<.07) where questions separated into constructs of mental function (pain, reading headaches and concentration) and physical function (personal care, lifting, work, driving, sleep, and recreation). CONCLUSIONS: The Neck Disability Index demonstrated a one-factor structure when analyzed by Confirmatory Factor Analysis in a pooled, homogenous sample of neck problem patients. However, a two-factor model did approach significance for male subjects where questions separated into constructs of mental and physical function. Further investigations in different conditions, subgroup and sex-specific populations are warranted.
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A shared code of connection arguably exists between two plays by Lope de VegaEl mayordomo de la duquesa de Amalfi and El perro del hortelanoand the work of Michel de Montaigne. Nevertheless, one cannot but ask: how it can be that in two works produced so close in time, the same situation is resolved so differently? Montaigne can be said to provide an answer in his Essays, explaining that a similar situation can produce wholly different results: how in the first, one is saved', and in the second, one is destroyed. One might imagine, too, that Belflor's countess and her ennobled secretary, who together sustain a lie in a society that lived by the lie, would have been likewise consoled' by a set of interlocking tropes and similitudes' in the words of Stephen Greenblatt, which linked two contemporary and complementary fashioners of human nature, Lope and Montaigne, in a discursive dialogue on how otherwise honest women and men were subject to the vice of lying in their process of self-fashioning, as well as potentially enslaved' by it.