ON THE MERITS OF VOXEL-BASED MORPHOMETRIC PATH-ANALYSIS FOR INVESTIGATING VOLUMETRIC MEDIATION OF A TOXICANT'S INFLUENCE ON COGNITIVE FUNCTION

We previously showed that lifetime cumulative lead dose, measured as lead concentration in the tibia bone by X-ray fluorescence, was associated with persistent and progressive declines in cognitive function and with decreases in MRI-based brain volumes in former lead workers. Moreover, larger region-specific brain volumes were associated with better cognitive function. These findings motivated us to explore a novel application of path analysis to evaluate effect mediation. Voxel-wise path analysis, at face value, represents the natural evolution of voxel-based morphometry methods to answer questions of mediation. Application of these methods to the former lead worker data demonstrated potential limitations in this approach where there was a tendency for results to be strongly biased towards the null hypothesis (lack of mediation). Moreover, a complimentary analysis using anatomically-derived regions of interest volumes yielded opposing results, suggesting evidence of mediation. Specifically, in the ROI-based approach, there was evidence that the association of tibia lead with function in three cognitive domains was mediated through the volumes of total brain, frontal gray matter, and/or possibly cingulate. A simulation study was conducted to investigate whether the voxel-wise results arose from an absence of localized mediation, or more subtle defects in the methodology. The simulation results showed the same null bias evidenced as seen in the lead workers data. Both the lead worker data results and the simulation study suggest that a null-bias in voxel-wise path analysis limits its inferential utility for producing confirmatory results.

MAS Integration and Controllership Effectiveness: Evidence of a Preparer-User Perception Gap

Recent evidence suggests that managers establish a positive link between management accounting system (MAS) integration and controllership effectiveness, which is fully mediated by the perceived consistency of financial language. Our paper extends this research by analyzing whether controllers have similar perceptions on MAS design. Testing a series of multi-group structural equation models, we find evidence for a preparer-user perception gap with respect to the mediating impact of a consistent financial language. Our results contribute to the still-ongoing controversial debate on MAS integration by indicating that the effectiveness of MAS design cannot be evaluated solely from an instrumental perspective independent from users’ perceptions.

One size fits all? Managing trust and privacy on social networking sites in Russia and Germany

When it comes to platform sustainability, mitigating user privacy concerns and enhancing trust represent two major tasks providers of Social Networking Sites (SNSs) are facing today. State-of-the-art research advocates reliance on the justice-based measures as possible means to address these challenges. However, as providers are increasingly expanding into foreign markets, the effectiveness of these measures in a cross-cultural setting is questioned. In an attempt to address this set of issues, in this study we build on the existing model to examine the impact of culture on the robustness of four justice-based means in mitigating privacy concerns and ensuring trust. Survey responses from German and Russian SNS members are used to evaluate the two structural equation models, which are then compared. We find that perceptions regarding Procedural and Informational Justice are universally important and hence should be addressed as part of the basic strategy by the SNS provider. When expanding to collectivistic countries like Russia, measures enhancing perceptions of Distributive and Interpersonal Justice can be additionally applied. Beyond practical implications, our study makes a significant contribution to the theoretical discourse on the role of culture in determining individual perceptions and behavior.

Investigation of the Network Construction Behaviour on Social Networking Sites

By enabling connections between individuals, Social Networking Sites, such as Facebook, promise to create significant individual as well as social value. Encouraging connections between users is also crucial for service providers who increasingly rely on social advertising and viral marketing campaigns as important sources of their revenue. Consequently, understanding user’s network construction behavior becomes critical. However, previous studies offer only few scattered insights into this research question. In order to fill this gap, we employ Grounded Theory methodology to derive a comprehensive model of network construction behavior on social networking sites. In the following step we assess two Structural Equation Models to gain refined insights into the motivation to send and accept friendship requests – two network expansion strategies. Based on our findings, we offer recommendations for social network providers.

Gender Stereotypes and Gendered Vocational Aspirations among Secondary School Students

Research Topic/Aim: Horizontal gender inequalities appear to be rather stable, with girls more often choosing ‘female' service professions, and boys choosing career paths related to science, technology, engineering or mathematics, since measures to bring more women into typical ‘male' jobs and more men into typical ‘female' jobs did not turn out to be sustainable. This paper focuses on gender stereotypes, namely non-egalitarian patriarchal gender-role orientations and gender associations of the school subjects German and mathematics. Dealing with and abolishing such gender stereotypes may be key strategy to reach sustainability regarding more equal vocational choices. Thus, gender stereotypes will be theorised and empirically analysed as a major predictor of gender-typical vocational perspectives considering interest in these school subjects as a mediating factor. Furthermore, we focus on structural patriarchy as a root of gender-role orientations, and teacher gender regarding its impact on gendered images of subjects. Theoretical and methodology framework: Our analyses of gender segregation in vocational aspirations and vocational choice center on Gottfredson's (2002; Gottfredson and Becker, 1981) Theory of Circumscription, Compromise and Self-Creation. One of the main assumptions of this theory is that people associate jobs with particular sexes and those jobs that do not fit particular gender roles are not considered. Empirical analyses are based on survey data of eighth-graders in the Swiss canton of Bern (N = 672). Structural Equation Models (SEM) for male and female students are estimated. Conclusions/Findings: Results reveal different patterns for boys and girls; for boys, gender-typical (male) vocational perspective could be explained via gender role orientations, interest in mathematics and gender associations of the school subjects, for girls, the factors under consideration could be empirically linked to ‘atypical vocational perspective'. Relevance to Nordic educational research: The study focuses on gender relations in society and how they are reproduced. Gender segregation in vocational choice and at the labour market is a universal issue - affecting both egalitarian and non-egalitarian gender regimes in similar ways. Although in general Northern countries appear to be more equal regarding gender inequality, gender segregation is rather persistent (Jarman, Blackburn and Brooks, 2012) and therefore remains a relevant topic.

Contrasting vulnerability and resilience to drought-induced decline of densely planted vs. natural rear-edge Pinus nigra forests

The southernmost European natural and planted pine forests are among the most vulnerable areas to warming-induced drought decline. Both drought stress and management factors (e.g., stand origin or reduced thinning) may induce decline by reducing the water available to trees but their relative importances have not been properly assessed. The role of stand origin - densely planted vs. naturally regenerated stands - as a decline driver can be assessed by comparing the growth and vigor responses to drought of similar natural vs. planted stands. Here, we compare these responses in natural and planted Black pine (Pinus nigra) stands located in southern Spain. We analyze how environmental factors - climatic (temperature and precipitation anomalies) and site conditions - and biotic factors - stand structure (age, tree size, density) and defoliation by the pine processionary moth - drive radial growth and crown condition at stand and tree levels. We also assess the climatic trends in the study area over the last 60 years. We use dendrochronology, linear mixed-effects models of basal area increment and structural equation models to determine how natural and planted stands respond to drought and current competition intensity. We observed that a temperature rise and a decrease in precipitation during the growing period led to increasing drought stress during the late 20th century. Trees from planted stands experienced stronger growth reductions and displayed more severe crown defoliation after severe droughts than those from natural stands. High stand density negatively drove growth and enhanced crown dieback, particularly in planted stands. Also pine processionary moth defoliation was more severe in the growth of natural than in planted stands but affected tree crown condition similarly in both stand types. In response to drought, sharp growth reduction and widespread defoliation of planted Mediterranean pine stands indicate that they are more vulnerable and less resilient to drought stress than natural stands. To mitigate forest decline of planted stands in xeric areas such as the Mediterranean Basin, less dense and more diverse stands should be created through selective thinning or by selecting species or provenances that are more drought tolerant. (C) 2013 Elsevier B.V. All rights reserved.

Metacognitive monitoring and control in elementary school children: Their interrelations and their role for test performance

Contemporary models of self-regulated learning emphasize the role of distal motivational factors for student's achievement, on the one side, and the proximal role of metacognitive monitoring and control for learning and test outcomes, on the other side. In the present study, two larger samples of elementary school children (9- and 11-year-olds) were included and their mastery-oriented motivation, metacognitive monitoring and control skills were integrated into structural equation models testing and comparing the relative impact of these different constituents for self-regulated learning. For one, results indicate that the factorial structure of monitoring, control and mastery motivation was invariant across the two age groups. Of specific interest was the finding that there were age-dependent structural links between monitoring, control, and test performance (closer links in the older compared to the younger children), with high confidence yielding a direct and positive effect on test performance and a direct and negative effect on adequate control behavior in the achievement test. Mastery-oriented motivation was not found to be substantially associated with monitoring (confidence), control (detection and correction of errors), or test performance underlining the importance of proximal, metacognitive factors for test performance in elementary school children.

Group abilities, individual group-efficacy beliefs and performance motivation: A mediation analysis

Introduction Research has shown that individuals infer their group-efficacy beliefs from the groups’ abilities to perform in specific tasks. Group abilities also seem to affect team members’ performance motivation adding a psychological advantage to teams already high on task relevant abilities. In a recent study we found the effect of group abilities on individual performance motivation to be partially mediated by the team members’ individual group-efficacy beliefs which is an example of how attributes on a group-level can be affecting individual-level parameters. Objectives The study aimed at testing the possibility to reduce the direct and mediated effects of low group abilities on performance motivation by augmenting the visibility of individual contributions to group performances via the inclusion of a separate ranking on individual performances. Method Forty-seven students (M=22.83 years, SD=2.83, 34% women) of the University of Bern participated in the study. At three collection points (t1-3) subjects were provided information about fictive team members with whom they had to imagine performing a group triathlon. Three values (low, medium, high) of the other team members’ abilities to perform in their parts of the triathlon (swimming and biking) were combined in a 3x3 full factorial design yielding nine groups with different ability profiles. At t1 subjects were asked to rate their confidence that the teams would perform well in the triathlon task, at t2 and t3 subjects were asked how motivated they were to perform at their best in the respective groups. At t3 the presence of an individual performance ranking was mentioned in the cover story. Mixed linear models (SPSS) and structural equation models for complex survey data (Mplus) were specified to estimate the effects of the individual performance rankings on the relationship between group-efficacy beliefs and performance motivation. Results A significant interaction effect for individual group-efficacy beliefs and the triathlon condition on performance motivation was found; the effect of group-efficacy beliefs on performance motivation being smaller with individual performance rankings available. The partial mediation of group attributes on performance motivation by group-efficacy beliefs disappeared with the announcement of individual performance rankings. Conclusion In teams low in task relevant abilities the disadvantageous effect of group-efficacy beliefs on performance motivation might be reduced by providing means of evaluating individual performances apart from a group’s overall performance. While it is believed that a common group goal is a core criterion for a well performing sport group future studies should also aim at the possible benefit of individualized goal setting in groups.

Group abilities, individual group-efficacy beliefs and performance motivation: A mediation analysis

Introduction Research has shown that individuals infer their group-efficacy beliefs from the groups’ abilities to perform in specific tasks. Group abilities also seem to affect team members’ performance motivation adding a psychological advantage to teams already high on task relevant abilities. In a recent study we found the effect of group abilities on individual performance motivation to be partially mediated by the team members’ individual group-efficacy beliefs which is an example of how attributes on a group-level can be affecting individual-level parameters. Objectives The study aimed at testing the possibility to reduce the direct and mediated effects of low group abilities on performance motivation by augmenting the visibility of individual contributions to group performances via the inclusion of a separate ranking on individual performances. Method Forty-seven students (M=22.83 years, SD=2.83, 34% women) of the University of Bern participated in the study. At three collection points (t1-3) subjects were provided information about fictive team members with whom they had to imagine performing a group triathlon. Three values (low, medium, high) of the other team members’ abilities to perform in their parts of the triathlon (swimming and biking) were combined in a 3x3 full factorial design yielding nine groups with different ability profiles. At t1 subjects were asked to rate their confidence that the teams would perform well in the triathlon task, at t2 and t3 subjects were asked how motivated they were to perform at their best in the respective groups. At t3 the presence of an individual performance ranking was mentioned in the cover story. Mixed linear models (SPSS) and structural equation models for complex survey data (Mplus) were specified to estimate the effects of the individual performance rankings on the relationship between group-efficacy beliefs and performance motivation. Results A significant interaction effect for individual group-efficacy beliefs and the triathlon condition on performance motivation was found; the effect of group-efficacy beliefs on performance motivation being smaller with individual performance rankings available. The partial mediation of group attributes on performance motivation by group-efficacy beliefs disappeared with the announcement of individual performance rankings. Conclusion In teams low in task relevant abilities the disadvantageous effect of group-efficacy beliefs on performance motivation might be reduced by providing means of evaluating individual performances apart from a group’s overall performance. While it is believed that a common group goal is a core criterion for a well performing sport group future studies should also aim at the possible benefit of individualized goal setting in groups.

Longitudinal relationships between prospective memory, executive functions, and metacognition in young elementary school children

Prospective Memory (PM), executive functions (EF) and metacognition (MC) are relevant cognitive abilities for everyday functioning. They all seem to develop gradually in childhood and appear to be theoretically closely related; however, their empirical links remain unclear, especially in children. As a recent study revealed significant cross-sectional links between PM and EF, and a weaker but close link between PM and MC in 2nd graders (Spiess, Meier, & Roebers, submitted), this study focused on their short-term relationships and on their development. 119 children (MT1 =95 months, SDT1, = 4.8 months) completed the same tasks (one PM, three EF, one MC task) twice with a time-lag of 7 months. T-tests showed significant improvements in all tasks, except in the updating task. Different structural equation models were contrasted (AMOS); the best fitting model revealed that PMT2 was similarly predicted by PMT1 (r = .33) and EFT1 (r = .34). Additionally, EFT1 predicted MCT2 (r = .44), chi2(118, 119) = 128.91, p = .23, TLI = .968, CFI = .978, RMSEA = .028. Results show that PM, EF, and MC develop during childhood and also demonstrate that they are linked not only cross-sectionally, but longitudinally. Findings are discussed in a broader developmental framework.

Pond-Breeding Amphibian Species Distributions in a Beaver-Modified Landscape, Acadia National Park, Mount Desert Island, Maine

In order to maintain pond-breeding amphibian species richness, it is important to understand how both natural and anthropogenic disturbances affect species assemblages and individual species distributions both at the scale of individual ponds and at a larger landscape scale. The goal of this project was to investigate what characteristics of ponds and the surrounding wetland landscape were most effective in predicting pond-breeding species richness and the individual occurrence of wood frog (Rana sylvatica), bullfrog (Rana catesbeiana) and pickerel frog (Rana palustris) breeding sites in a beaver-modified landscape and how this landscape has changed over time. The wetland landscape of Acadia National Park was historically modified by the natural disturbance cycles of beaver (Castor cazadensis), and since their reintroduction to the island in 1921, beaver have played a large role in creating and maintaining palustrine wetlands. In 2000 and 2001, I studied pond-breeding amphibian assemblages at 71 palustrine wetlands in Acadia National Park, Mount Desert Island, Maine. I determined breeding presence of 7 amphibian species and quantified 15 variables describing local pond conditions and characteristics of the wetland landscape. I developed a priori models to predict sites with high amphibian species and used model selection with Akaike's Information Criterion (AIC) to identify important variables. Single species models were also developed to predict wood frog, bullfrog and pickerel frogs breeding presence. The variables for wetland connectivity by stream corridors and the presence of beaver disturbance were the most effective variables to predict sites with high amphibian richness. Wood frog breeding was best predicted by local scale variables describing temporary, fishless wetlands and the absence of active beaver disturbance. Abandoned beaver sites provided wood frog breeding habitat (70%) in a similar proportion to that found in non beaver-influenced sites (79%). In contrast, bullfrog breeding presence was limited to active beaver wetlands with fish and permanent water, and 80% of breeding sites were large (≥2ha in size). Pickerel frog breeding site selection was predicted best by the connectivity of sites in the landscape by stream corridors. Models including the presence of beaver disturbance, greater wetland perimeter and greater depth were included in the confidence set of pickerel frog models but showed considerably less support. Analysis of historic aerial photographs showed an 89% increase in the total number of ponded wetlands available in the landscape between the years of 1944 and 1997. Beaver colonization generally converted forested wetlands and riparian areas to open water and emergent wetlands. Temporal colonization of beaver wetlands favored large sites low in the watersheds and sites that were impounded later were generally smaller, higher in the watershed, and more likely to be abandoned. These results suggest that beaver have not only increased the number of available breeding sites in the landscape for pond-breeding amphibians, but the resulting mosaic of active and abandoned beaver wetlands also provides suitable breeding habitat for species with differing habitat requirements.

Impact of a modified dietary plan on the health related quality of life of minority participants in the Women's Healthy Eating and Living (WHEL) Study

Advances in medical technology, in genetics, and in clinical research have led to early detection of cancer, precise diagnosis, and effective treatment modalities. Decline in cancer incidence and mortality due to cancer has led to increased number of long-term survivors. However, the ethnic minority population has not experienced this decline and still continues to carry a disparate proportion of the cancer burden. Majority of the clinical research including survivorship studies have recruited and continue to recruit a convenient sample of middle- to upper-class Caucasian survivors. Thus, minorities are underrepresented in cancer research in terms of both clinical studies and in health related quality of life (HRQOL) studies. ^ Life style and diet have been associated with increased risk of breast cancer. High vegetable low fat diet has been shown to reduce recurrence of breast cancer and early death. The Women's Healthy Eating and Living Study is an ongoing multi-site randomized controlled trial that is evaluating the high-vegetable low fat diet in reducing the recurrence of breast cancer and early death. The purpose of this dissertation was to (1) compare the impact of the modified diet on the HRQOL during the first 12-month period on specific Minorities and matched Caucasians; (2) identify predictors that significantly impact the HRQOL of the study participants; and (3) using the structural equation modeling assess the impact of nutrition on the HRQOL of the intervention group participants. Findings suggest that there are no significant differences in change in HRQOL between Minorities and Caucasians; between Minorities in the intervention group and those in the comparison group; and between women in the intervention group and those in the comparison group. Minority indicator variable and Intervention/Comparison group indicator variable were not found to be good predictors of HRQOL. Although the structural equation models suggested viable representation of the relationship between the antecedent variables, the mediating variables and the two outcome variables, the impact of nutrition was not statistically significant to be included in the model. This dissertation, by analyzing the HRQOL of minorities in the WHEL Study, attempted to add to the knowledge base specific to minority cancer survivors. ^

La dimensión de la subjetividad en la formación del valor inmobiliario : aplicación del método de análisis de ecuaciones estructurales al mercado residencial de Lisboa

The discretionality and the appraisers’ subjectivity that characterize traditional real estate valuation are still allowed to take part in the formation of the asset price even when respecting international standards (EVS, IVS) or Appraisal Institution´s regulations (TEGOVA, RICS, etc.). The application of econometric and statistical methods to real estate valuation aims at the elimination of subjectivity on the appraisal process. But the unanswered question underneath this subject is the following: How important is the subjective component on real estate appraisal value formation? On this study Structural Equation Models (SEM) are used to determine the importance of the objective and subjective components on real estate valuation value formation as well as the weight of economic factors and the current economic context on real estate appraisal for mortgage purposes price formation. There were used two latent variables, Objective Component and Subjective Component, witch aggregate objective observed variables and subjective observed and unobserved variables, respectively. Factorial Exploratory Analysis is the statistical technique used in order to link the observed variables extracted from the valuation appraisal reports to the latent constructs derived from the theoretical model. SEM models were used to refine the model, eliminate non‐significant variables and to determine the weight of Objective and Subjective latent variables. These techniques were applied to a sample of over 11.000 real estate assets appraisal reports throughout the time period between November of 2006 and April of 2012. The real assets used on this study are located on Lisbon’s Metropolitan Area – “Grande Lisboa” –, Portugal. From this study, we conclude that Subjective Component has a considerable weight on real estate appraisal value formation and that the external factor Economic Situation has a very small impact on real estate appraisal value formation.

Modelización de los Procesos de Cristalización en Poliolefinas

“Por lo tanto, la cristalización de polímeros se supone, y en las teorías se describe a menudo, como un proceso de múltiples pasos con muchos aspectos físico-químicos y estructurales influyendo en él. Debido a la propia estructura de la cadena, es fácil entender que un proceso que es termodinámicamente forzado a aumentar su ordenamiento local, se vea obstaculizado geométricamente y, por tanto, no puede conducirse a un estado de equilibrio final. Como resultado, se forman habitualmente estructuras de no equilibrio con diferentes características dependiendo de la temperatura, presión, cizallamiento y otros parámetros físico-químicos del sistema”. Estas palabras, pronunciadas recientemente por el profesor Bernhard Wunderlich, uno de los mas relevantes fisico-quimicos que han abordado en las ultimas décadas el estudio del estado físico de las macromoléculas, adelantan lo que de alguna manera se explicita en esta memoria y constituyen el “leitmotiv” de este trabajo de tesis. El mecanismo de la cristalización de polímeros esta aun bajo debate en la comunidad de la física de polímeros y la mayoría de los abordajes experimentales se explican a través de la teoría LH. Esta teoría clásica debida a Lauritzen y Hoffman (LH), y que es una generalización de la teoría de cristalización de una molécula pequeña desde la fase de vapor, describe satisfactoriamente muchas observaciones experimentales aunque esta lejos de explicar el complejo fenómeno de la cristalización de polímeros. De hecho, la formulación original de esta teoría en el National Bureau of Standards, a comienzos de la década de los 70, sufrió varias reformulaciones importantes a lo largo de la década de los 80, buscando su adaptación a los hallazgos experimentales. Así nació el régimen III de cristalización que posibilita la creacion de nichos moleculares en la superficie y que dio pie al paradigma ofrecido por Sadler y col., para justificar los experimentos que se obtenian por “scattering” de neutrones y otras técnicas como la técnica de “droplets” o enfriamiento rapido. Por encima de todo, el gran éxito de la teoría radica en que explica la dependencia inversa entre el tamaño del plegado molecular y el subenfriamiento, definido este ultimo como el intervalo de temperatura que media entre la temperatura de equilibrio y la temperatura de cristalización. El problema concreto que aborda esta tesis es el estudio de los procesos de ordenamiento de poliolefinas con distinto grado de ramificacion mediante simulaciones numéricas. Los copolimeros estudiados en esta tesis se consideran materiales modelo de gran homogeneidad molecular desde el punto de vista de la distribución de tamaños y de ramificaciones en la cadena polimérica. Se eligieron estas poliolefinas debido al gran interes experimental en conocer el cambio en las propiedades fisicas de los materiales dependiendo del tipo y cantidad de comonomero utilizado. Además, son modelos sobre los que existen una ingente cantidad de información experimental, que es algo que preocupa siempre al crear una realidad virtual como es la simulación. La experiencia en el grupo Biophym es que los resultados de simulación deben de tener siempre un correlato mas o menos próximo experimental y ese argumento se maneja a lo largo de esta memoria. Empíricamente, se conoce muy bien que las propiedades físicas de las poliolefinas, en suma dependen del tipo y de la cantidad de ramificaciones que presenta el material polimérico. Sin embargo, tal como se ha explicado no existen modelos teóricos adecuados que expliquen los mecanismos subyacentes de los efectos de las ramas. La memoria de este trabajo es amplia por la complejidad del tema. Se inicia con una extensa introducción sobre los conceptos básicos de una macromolecula que son relevantes para entender el contenido del resto de la memoria. Se definen los conceptos de macromolecula flexible, distribuciones y momentos, y su comportamiento en disolución y fundido con los correspondientes parametros caracteristicos. Se pone especial énfasis en el concepto de “entanglement” o enmaranamiento por considerarse clave a la hora de tratar macromoléculas con una longitud superior a la longitud critica de enmaranamiento. Finaliza esta introducción con una reseña sobre el estado del arte en la simulación de los procesos de cristalización. En un segundo capitulo del trabajo se expone detalladamente la metodología usada en cada grupo de casos. En el primer capitulo de resultados, se discuten los estudios de simulación en disolución diluida para sistemas lineales y ramificados de cadena única. Este caso mas simple depende claramente del potencial de torsión elegido tal como se discute a lo largo del texto. La formación de los núcleos “babys” propuestos por Muthukumar parece que son consecuencia del potencial de torsión, ya que este facilita los estados de torsión mas estables. Así que se propone el análisis de otros potenciales que son igualmente utilizados y los resultados obtenidos sobre la cristalización, discutidos en consecuencia. Seguidamente, en un segundo capitulo de resultados se estudian moleculas de alcanos de cadena larga lineales y ramificados en un fundido por simulaciones atomisticas como un modelo de polietileno. Los resultados atomisticos pese a ser de gran detalle no logran captar en su totalidad los efectos experimentales que se observan en los fundidos subenfriados en su etapa previa al estado ordenado. Por esta razon se discuten en los capítulos 3 y 4 de resultados sistemas de cadenas cortas y largas utilizando dos modelos de grano grueso (CG-PVA y CG-PE). El modelo CG-PE se desarrollo durante la tesis. El uso de modelos de grano grueso garantiza una mayor eficiencia computacional con respecto a los modelos atomísticos y son suficientes para mostrar los fenómenos a la escala relevante para la cristalización. En todos estos estudios mencionados se sigue la evolución de los procesos de ordenamiento y de fusión en simulaciones de relajación isoterma y no isoterma. Como resultado de los modelos de simulación, se han evaluado distintas propiedades fisicas como la longitud de segmento ordenado, la cristalinidad, temperaturas de fusion/cristalizacion, etc., lo que permite una comparación con los resultados experimentales. Se demuestra claramente que los sistemas ramificados retrasan y dificultan el orden de la cadena polimérica y por tanto, las regiones cristalinas ordenadas decrecen al crecer las ramas. Como una conclusión general parece mostrarse una tendencia a la formación de estructuras localmente ordenadas que crecen como bloques para completar el espacio de cristalización que puede alcanzarse a una temperatura y a una escala de tiempo determinada. Finalmente hay que señalar que los efectos observados, estan en concordancia con otros resultados tanto teoricos/simulacion como experimentales discutidos a lo largo de esta memoria. Su resumen se muestra en un capitulo de conclusiones y líneas futuras de investigación que se abren como consecuencia de esta memoria. Hay que mencionar que el ritmo de investigación se ha acentuado notablemente en el ultimo ano de trabajo, en parte debido a las ventajas notables obtenidas por el uso de la metodología de grano grueso que pese a ser muy importante para esta memoria no repercute fácilmente en trabajos publicables. Todo ello justifica que gran parte de los resultados esten en fase de publicación. Abstract “Polymer crystallization is therefore assumed, and in theories often described, to be a multi step process with many influencing aspects. Because of the chain structure, it is easy to understand that a process which is thermodynamically forced to increase local ordering but is geometrically hindered cannot proceed into a final equilibrium state. As a result, nonequilibrium structures with different characteristics are usually formed, which depend on temperature, pressure, shearing and other parameters”. These words, recently written by Professor Bernhard Wunderlich, one of the most prominent researchers in polymer physics, put somehow in value the "leitmotiv "of this thesis. The crystallization mechanism of polymers is still under debate in the physics community and most of the experimental findings are still explained by invoking the LH theory. This classical theory, which was initially formulated by Lauritzen and Hoffman (LH), is indeed a generalization of the crystallization theory for small molecules from the vapor phase. Even though it describes satisfactorily many experimental observations, it is far from explaining the complex phenomenon of polymer crystallization. This theory was firstly devised in the early 70s at the National Bureau of Standards. It was successively reformulated along the 80s to fit the experimental findings. Thus, the crystallization regime III was introduced into the theory in order to explain the results found in neutron scattering, droplet or quenching experiments. This concept defines the roughness of the crystallization surface leading to the paradigm proposed by Sadler et al. The great success of this theory is the ability to explain the inverse dependence of the molecular folding size on the supercooling, the latter defined as the temperature interval between the equilibrium temperature and the crystallization temperature. The main scope of this thesis is the study of ordering processes in polyolefins with different degree of branching by using computer simulations. The copolymers studied along this work are considered materials of high molecular homogeneity, from the point of view of both size and branching distributions of the polymer chain. These polyolefins were selected due to the great interest to understand their structure– property relationships. It is important to note that there is a vast amount of experimental data concerning these materials, which is essential to create a virtual reality as is the simulation. The Biophym research group has a wide experience in the correlation between simulation data and experimental results, being this idea highly alive along this work. Empirically, it is well-known that the physical properties of the polyolefins depend on the type and amount of branches presented in the polymeric material. However, there are not suitable models to explain the underlying mechanisms associated to branching. This report is extensive due to the complexity of the topic under study. It begins with a general introduction to the basics concepts of macromolecular physics. This chapter is relevant to understand the content of the present document. Some concepts are defined along this section, among others the flexibility of macromolecules, size distributions and moments, and the behavior in solution and melt along with their corresponding characteristic parameters. Special emphasis is placed on the concept of "entanglement" which is a key item when dealing with macromolecules having a molecular size greater than the critical entanglement length. The introduction finishes with a review of the state of art on the simulation of crystallization processes. The second chapter of the thesis describes, in detail, the computational methodology used in each study. In the first results section, we discuss the simulation studies in dilute solution for linear and short chain branched single chain models. The simplest case is clearly dependent on the selected torsion potential as it is discussed throughout the text. For example, the formation of baby nuclei proposed by Mutukhumar seems to result from the effects of the torsion potential. Thus, we propose the analysis of other torsion potentials that are also used by other research groups. The results obtained on crystallization processes are accordingly discussed. Then, in a second results section, we study linear and branched long-chain alkane molecules in a melt by atomistic simulations as a polyethylene-like model. In spite of the great detail given by atomistic simulations, they are not able to fully capture the experimental facts observed in supercooled melts, in particular the pre-ordered states. For this reason, we discuss short and long chains systems using two coarse-grained models (CG-PVA and CG-PE) in section 3 and 4 of chapter 2. The CG-PE model was developed during the thesis. The use of coarse-grained models ensures greater computational efficiency with respect to atomistic models and is enough to show the relevant scale phenomena for crystallization. In all the analysis we follow the evolution of the ordering and melting processes by both isothermal and non isothermal simulations. During this thesis we have obtained different physical properties such as stem length, crystallinity, melting/crystallization temperatures, and so on. We show that branches in the chains cause a delay in the crystallization and hinder the ordering of the polymer chain. Therefore, crystalline regions decrease in size as branching increases. As a general conclusion, it seems that there is a tendency in the macromolecular systems to form ordered structures, which can grown locally as blocks, occupying the crystallization space at a given temperature and time scale. Finally it should be noted that the observed effects are consistent with both, other theoretical/simulation and experimental results. The summary is provided in the conclusions chapter along with future research lines that open as result of this report. It should be mentioned that the research work has speeded up markedly in the last year, in part because of the remarkable benefits obtained by the use of coarse-grained methodology that despite being very important for this thesis work, is not easily publishable by itself. All this justify that most of the results are still in the publication phase.

Desarrollo de un modelo integral de evaluación para instituciones de educación superior y análisis de su impacto en la planificación y gestión institucional

El propósito de esta tesis doctoral es el desarrollo de un modelo integral de evaluación de la gestión para instituciones de educación superior (IES), fundamentado en valorar la gestión de diferentes subsistemas que la integran, así como estudiar el impacto en la planificación y gestión institucional. Este Modelo de Evaluación Institucional fue denominado Modelo Integral de Evaluación de Gestión de las IES (MIEGIES), que incorpora la gestión de la complejidad, los aspectos gerenciales, el compromiso o responsabilidad social, los recursos, además de los procesos propios universitarios con una visión integral de la gestión. Las bases conceptuales se establecen por una revisión del contexto mundial de la educación superior, pasando por un análisis sobre evaluación y calidad en entornos universitarios. La siguiente reflexión conceptual versó sobre la gestión de la complejidad, de la gestión gerencial, de la gestión de responsabilidad social universitaria, de la gestión de los recursos y de la gestión de los procesos, seguida por un aporte sobre modelaje y modelos. Para finalizar, se presenta un resumen teórico sobre el alcance de la aplicación de ecuaciones estructurales para la validación de modelos. El desarrollo del modelo conceptual, dimensiones e indicadores, fue efectuado aplicando los principios de la metodología de sistemas suaves –SSM. Para ello, se identifica la definición raíz (DR), la razón sistémica de ser del modelo, para posteriormente desarrollar sus componentes y principios conceptuales. El modelo quedó integrado por cinco subsistemas, denominados: de la Complejidad, de la Responsabilidad Social Universitaria, Gerencial, de Procesos y de Recursos. Los subsistemas se consideran como dimensiones e indicadores para el análisis y son los agentes críticos para el funcionamiento de una IES. Los aspectos referidos a lo Epistemetodológico, comenzó por identificar el enfoque epistemológico que sustenta el abordaje metodológico escogido. A continuación se identifican los elementos clásicos que se siguieron para llevar a cabo la investigación: Alcance o profundidad, población y muestra, instrumentos de recolección de información y su validación, para finalizar con la explicación procedimental para validar el modelo MIEGIES. La población considerada para el estudio empírico de validación fueron 585 personas distribuidas entre alumnos, docentes, personal administrativo y directivos de una Universidad Pública Venezolana. La muestra calculada fue de 238 individuos, número considerado representativo de la población. La aplicación de los instrumentos diseñados y validados permitió la obtención de un conjunto de datos, a partir de los cuales se validó el modelo MIEGIES. La validación del Modelo MIGEIES parte de sugerencias conceptuales para el análisis de los datos. Para ello se identificaron las variables relevantes, que pueden ser constructos o conceptos, las variables latentes que no pueden ser medidas directamente, sino que requiere seleccionar los indicadores que mejor las representan. Se aplicó la estrategia de modelación confirmatoria de los Modelos de Ecuaciones Estructurales (SEM). Para ello se parte de un análisis descriptivo de los datos, estimando la fiabilidad. A continuación se aplica un análisis factorial exploratorio y un análisis factorial confirmatorio. Para el análisis de la significancia del modelo global y el impacto en la planificación y gestión, se consideran el análisis de coeficientes de regresión y la tabla de ANOVA asociada, la cual de manera global especifica que el modelo planteado permite explicar la relación entre las variables definidas para la evaluación de la gestión de las IES. Así mismo, se encontró que este resultado de manera global explica que en la evaluación institucional tiene mucha importancia la gestión de la calidad y las finanzas. Es de especial importancia destacar el papel que desarrolla la planificación estratégica como herramienta de gestión que permite apoyar la toma de decisiones de las organizaciones en torno al quehacer actual y al camino que deben recorrer en el futuro para adecuarse a los cambios y a las demandas que les impone el entorno. El contraste estadístico de los dos modelos ajustados, el teórico y el empírico, permitió a través de técnicas estadísticas multivariables, demostrar de manera satisfactoria, la validez y aplicación del modelo propuesto en las IES. Los resultados obtenidos permiten afirmar que se pueden estimar de manera significativa los constructos que definen la evaluación de las instituciones de educación superior mediante el modelo elaborado. En el capítulo correspondiente a Conclusiones, se presenta en una de las primeras instancias, la relación conceptual propuesta entre los procesos de evaluación de la gestión institucional y de los cinco subsistemas que la integran. Posteriormente se encuentra que los modelos de ecuaciones estructurales con base en la estrategia de modelación confirmatoria es una herramienta estadística adecuada en la validación del modelo teórico, que fue el procedimiento propuesto en el marco de la investigación. En cuanto al análisis del impacto del Modelo en la Planificación y la Gestión, se concluye que ésta es una herramienta útil para cerrar el círculo de evaluación institucional. La planificación y la evaluación institucional son procesos inherentes a la filosofía de gestión. Es por ello que se recomienda su práctica como de necesario cumplimiento en todas las instancias funcionales y operativas de las Instituciones de Educación Superior. ABSTRACT The purpose of this dissertation is the development of a comprehensive model of management evaluation for higher education institutions (HEIs), based on evaluating the management of different subsystems and study the impact on planning and institutional management. This model was named Institutional Assessment Comprehensive Evaluation Model for the Management of HEI (in Spanish, MIEGIES). The model incorporates the management of complexity, management issues, commitment and social responsibility and resources in addition to the university's own processes with a comprehensive view of management. The conceptual bases are established by a review of the global context of higher education, through analysis and quality assessment in university environments. The following conceptual discussions covered the management of complexity, management practice, management of university social responsibility, resources and processes, followed by a contribution of modeling and models. Finally, a theoretical overview of the scope of application of structural equation model (SEM) validation is presented. The development of the conceptual model, dimensions and indicators was carried out applying the principles of soft systems methodology (SSM). For this, the root definition (RD), the systemic rationale of the model, to further develop their components and conceptual principles are identified. The model was composed of five subsystems, called: Complexity, University Social Responsibility, Management, Process and Resources. The subsystems are considered as dimensions and measures for analysis and are critical agents for the functioning of HEIs. In matters relating to epistemology and methodology we began to identify the approach that underpins the research: Scope, population and sample and data collection instruments. The classic elements that were followed to conduct research are identified. It ends with the procedural explanation to validate the MIEGIES model. The population considered for the empirical validation study was composed of 585 people distributed among students, faculty, staff and authorities of a public Venezuelan university. The calculated sample was 238 individuals, number considered representative of the population. The application of designed and validated instruments allowed obtaining a data set, from which the MIEGIES model was validated. The MIGEIES Model validation is initiated by the theoretical analysis of concepts. For this purpose the relevant variables that can be concepts or constructs were identified. The latent variables cannot be measured directly, but require selecting indicators that best represent them. Confirmatory modeling strategy of Structural Equation Modeling (SEM) was applied. To do this, we start from a descriptive analysis of the data, estimating reliability. An exploratory factor analysis and a confirmatory factor analysis were applied. To analyze the significance of the overall models the analysis of regression coefficients and the associated ANOVA table are considered. This comprehensively specifies that the proposed model can explain the relationship between the variables defined for evaluating the management of HEIs. It was also found that this result comprehensively explains that for institutional evaluation quality management and finance are very important. It is especially relevant to emphasize the role developed by strategic planning as a management tool that supports the decision making of organizations around their usual activities and the way they should evolve in the future in order to adapt to changes and demands imposed by the environment. The statistical test of the two fitted models, the theoretical and the empirical, enabled through multivariate statistical techniques to demonstrate satisfactorily the validity and application of the proposed model for HEIs. The results confirm that the constructs that define the evaluation of HEIs in the developed model can be estimated. In the Conclusions section the conceptual relationship between the processes of management evaluation and the five subsystems that comprise it are shown. Subsequently, it is indicated that structural equation models based on confirmatory modeling strategy is a suitable statistical tool in validating the theoretical model, which was proposed in the framework of the research procedure. The impact of the model in Planning and Management indicates that this is a useful tool to complete the institutional assessment. Planning and institutional assessment processes are inherent in management philosophy. That is why its practice is recommended as necessary compliance in all functional and operational units of HEIs.