Theoretical study of magnetism, structure and chemical order in transition-metal alloy clusters

Research on transition-metal nanoalloy clusters composed of a few atoms is fascinating by their unusual properties due to the interplay among the structure, chemical order and magnetism. Such nanoalloy clusters, can be used to construct nanometer devices for technological applications by manipulating their remarkable magnetic, chemical and optical properties. Determining the nanoscopic features exhibited by the magnetic alloy clusters signifies the need for a systematic global and local exploration of their potential-energy surface in order to identify all the relevant energetically low-lying magnetic isomers. In this thesis the sampling of the potential-energy surface has been performed by employing the state-of-the-art spin-polarized density-functional theory in combination with graph theory and the basin-hopping global optimization techniques. This combination is vital for a quantitative analysis of the quantum mechanical energetics. The first approach, i.e., spin-polarized density-functional theory together with the graph theory method, is applied to study the Fe$_m$Rh$_n$ and Co$_m$Pd$_n$ clusters having $N = m+n \leq 8$ atoms. We carried out a thorough and systematic sampling of the potential-energy surface by taking into account all possible initial cluster topologies, all different distributions of the two kinds of atoms within the cluster, the entire concentration range between the pure limits, and different initial magnetic configurations such as ferro- and anti-ferromagnetic coupling. The remarkable magnetic properties shown by FeRh and CoPd nanoclusters are attributed to the extremely reduced coordination number together with the charge transfer from 3$d$ to 4$d$ elements. The second approach, i.e., spin-polarized density-functional theory together with the basin-hopping method is applied to study the small Fe$_6$, Fe$_3$Rh$_3$ and Rh$_6$ and the larger Fe$_{13}$, Fe$_6$Rh$_7$ and Rh$_{13}$ clusters as illustrative benchmark systems. This method is able to identify the true ground-state structures of Fe$_6$ and Fe$_3$Rh$_3$ which were not obtained by using the first approach. However, both approaches predict a similar cluster for the ground-state of Rh$_6$. Moreover, the computational time taken by this approach is found to be significantly lower than the first approach. The ground-state structure of Fe$_{13}$ cluster is found to be an icosahedral structure, whereas Rh$_{13}$ and Fe$_6$Rh$_7$ isomers relax into cage-like and layered-like structures, respectively. All the clusters display a remarkable variety of structural and magnetic behaviors. It is observed that the isomers having similar shape with small distortion with respect to each other can exhibit quite different magnetic moments. This has been interpreted as a probable artifact of spin-rotational symmetry breaking introduced by the spin-polarized GGA. The possibility of combining the spin-polarized density-functional theory with some other global optimization techniques such as minima-hopping method could be the next step in this direction. This combination is expected to be an ideal sampling approach having the advantage of avoiding efficiently the search over irrelevant regions of the potential energy surface.

Root growth models: towards a new generation of continuous approaches

Models of root system growth emerged in the early 1970s, and were based on mathematical representations of root length distribution in soil. The last decade has seen the development of more complex architectural models and the use of computer-intensive approaches to study developmental and environmental processes in greater detail. There is a pressing need for predictive technologies that can integrate root system knowledge, scaling from molecular to ensembles of plants. This paper makes the case for more widespread use of simpler models of root systems based on continuous descriptions of their structure. A new theoretical framework is presented that describes the dynamics of root density distributions as a function of individual root developmental parameters such as rates of lateral root initiation, elongation, mortality, and gravitropsm. The simulations resulting from such equations can be performed most efficiently in discretized domains that deform as a result of growth, and that can be used to model the growth of many interacting root systems. The modelling principles described help to bridge the gap between continuum and architectural approaches, and enhance our understanding of the spatial development of root systems. Our simulations suggest that root systems develop in travelling wave patterns of meristems, revealing order in otherwise spatially complex and heterogeneous systems. Such knowledge should assist physiologists and geneticists to appreciate how meristem dynamics contribute to the pattern of growth and functioning of root systems in the field.

Participatory research approaches in the development of improved management practices in indigenous chickens production systems with smallholder farmers in Kenya

This thesis is concerned with development of improved management practices in indigenous chicken production systems in a research process that includes participatory approaches with smallholder farmers and other stakeholders in Kenya. The research process involved a wide range of activities that included on-station experiments, field surveys, stakeholder consultations in workshops, seminars and visits, and on-farm farmer participatory research to evaluate the effect of some improved management interventions on production performance of indigenous chickens. The participatory research was greatly informed from collective experiences and lessons of the previous activities. The on-station studies focused on hatching, growth and nutritional characteristics of the indigenous chickens. Four research publications from these studies are included in this thesis. Quantitative statistical analyses were applied and they involved use of growth models estimated with non-linear regressions for the growth characteristics, chi-square determinations to investigate differences among different reciprocal crosses of indigenous chickens and general linear models and covariance determination for the nutrition study. The on-station studies brought greater understanding of performance and production characteristics of indigenous chickens and the influence of management practices on these characteristics. The field surveys and stakeholder consultations helped in understanding the overarching issues affecting the productivity of the indigenous chickens systems and their place in the livelihoods of smallholder farmers. These activities created strong networking opportunities with stakeholders from a wide spectrum. The on-farm farmer participatory research involved selection of 200 farmers in five regions followed by training and introduction of interventions on improved management practices which included housing, vaccination, deworming and feed supplementation. Implementation and monitoring was mainly done by individual farmers continuously for close to one and half years. Six quarterly visits to the farms were made by the research team to monitor and provide support for on-going project activities. The data collected has been analysed for 5 consecutive 3-monthly periods. Descriptive and inferential statistics were applied to analyse the data collected involving treatment applications, production characteristics and flock demography characteristics. Out of the 200 farmers initially selected, 173 had records on treatment applications and flock demography characteristics while 127 farmers had records on production characteristics. The demographic analysis with a dissimilarity index of flock size produced 7 distinct farm groups from among the 173 farms. Two of these farm groups were represented in similar numbers in each of the five regions. The research process also involved a number of dissemination and communication strategies that have brought the process and project outcomes into the domain of accessibility by wider readership locally and globally. These include workshops, seminars, field visits and consultations, local and international conferences, electronic conferencing, publications and personal communication via emailing and conventional posting. A number of research and development proposals were also developed based on the knowledge and experiences gained from the research process. The thesis captures the research process activities and outcomes in 8 chapters which include in ascending order – introduction, theoretical concepts underpinning FPR, research methodology and process, on-station research output, FPR descriptive statistical analysis, FPR inferential statistical analysis on production characteristics, FPR demographic analysis and conclusions. Various research approaches both quantitative and qualitative have been applied in the research process indicating the possibilities and importance of combining both systems for greater understanding of issues being studied. In our case, participatory studies of the improved management of indigenous chickens indicates their potential importance as livelihood assets for poor people.

Conceptualising public-private partnerships: a critical appraisal of approaches to meanings and forms

Purpose – The purpose of this article is to survey various meanings attached to a public-private partnership (PPP) and related aspects in Western literature, and identify commonalities and differences between them. Additionally, the article intends to critically assess conflicting and overlapping views on contractual and institutional PPPs, their forms and models, and draw insights for transitional economies. Design/methodology/approach – The article contrasts and compares views on PPP meanings, forms and models within Western PPP literature, and also draws comparisons with understanding of partnership aspects in the Russian language sources. The article examines theories underpinning PPPs, builds connections to PPP advantages and drawbacks, and provides critical assessment of net benefits that PPPs may bring along to the society. Findings – The article concludes that future PPP research in transitional countries such as Kazakhstan and Russia, particularly in the area of organisational and power arrangements in partnerships, may delineate new concepts such as government as a guarantor of a PPP project, social significance of a PPP project, and risk management in a country's contextual environment. Practical implications – In transitional countries, in which PPPs are in their infancy, clarification of theoretical positions, and identification of commonalities and differences between meanings attached to the PPP terminology may enable better decisions by researchers and practitioners in their selection and further development of partnerships and related concepts. Originality/value – Research in the field of PPPs in transitional countries such as Russia and Kazakhstan is in its infancy. The paper intends to contribute to the body of knowledge about PPPs by providing detailed account and categorisation of their principal meanings, forms, models, underpinning theories, and drawing insights for future research in transitional countries.

Past mobilities: archaeological approaches to movement and mobility

The new mobilities paradigm has yet to have the same impact on archaeology as it has in other disciplines in the social sciences – on geography, sociology and anthropology in particular – yet mobility is fundamental to archaeology: all people move. Moving away from archaeology’s traditional focus upon place or location, this volume treats mobility as a central theme in archaeology. The chapters are wide-ranging and methodological as well as theoretical, focusing on the flows of people, ideas, objects and information in the past; it also focuses on archaeology’s distinctiveness. Drawing on a wealth of archaeological evidence for movement, from paths, monuments, rock art and boats, to skeletal and DNA evidence, Past Mobilities presents research from a range of examples from around the world to explore the relationship between archaeology and movement, thus adding an archaeological voice to the broader mobilities discussion. As such, they will be of interest not only to archaeologists and historians, but also to sociologists, geographers and anthropologists.

L3 acquisition: a focus on cognitive approaches

Interest in third language (L3) acquisition has increased exponentially in recent years, due to its potential to inform long-lasting debates in theoretical linguistics, language acquisition and psycholinguistics. Researchers investigating child and adult L3 acquisition have, from the very beginning, considered the many different cognitive factors that constrain and condition the initial state and development of newly acquired languages, and their models have duly evolved to incorporate insights from the most recent findings in psycholinguistics, neurolinguistics and cognitive psychology. The articles in this Special Issue of Bilingualism: Language and Cognition, in dealing with issues such as age of acquisition, attrition, relearning, cognitive economy or the reliance on different memory systems –to name a few–, provide an accurate portrayal of current inquiry in the field, and are a particularly fine example of how instrumental research in language acquisition and other cognitive domains can be to one another.

Formal linguistic approaches to heritage language acquisition: bridges for pedagogically oriented research

The goal of this chapter is to lay out the central themes of heritage language acquisition research adopting a formal/theoretical linguistic perspective.  Specifically, we aim to provide a detailed discussion of the nature of heritage language grammars. In doing so, we will address the debates on how to explain heritage speaker competence differences from monolingual baselines and more. This chapter will not be limited to discussions of Spanish as a heritage language, but rather will highlight the important role that Spanish has played and will continue to play in the development of heritage language acquisition studies. Finally, we will offer some comments/insights on how the information covered regarding the formal linguistic properties of heritage speaker knowledge should be considered for and implemented in heritage language pedagogies and thus dealing with heritage speakers in the classroom setting.

Degenerate Two-Photon Absorption in All-Trans Retinal: Nonlinear Spectrum and Theoretical Calculations

In this work we investigate the degenerate two-photon absorption spectrum of all-trans retinal ill ethanol employing the Z-scan technique with femtosecond pulses, The two-photon absorption (2PA) spectrum presents a monotonous increase as the excitation wavelength approaches the one-photon absorption band and it peak at 790 nm. We attribute the 2PA hand to the mixing of states (1)B(u)+-like and vertical bar S(1)>, which are strongly allowed by one- and two-photon, respectively. We modeled the 2PA spectrum by using the sum-over-states approach and obtained spectroscopic parameters of the electronic transitions to vertical bar S >, vertical bar S(2)> (""(1)Bu(+)""), vertical bar S(3)>, and vertical bar S(4)> singlet-excited states. The results were compared with theoretical predictions of one- and two-photon transition calculations using the response Functions formalism within the density functional theory framework with the aid of the CAM-B3LYP functional.

Latent or manifest observers : two dichotomous approaches of surveillance in mental health nursing

Background. Surveillance is a central activity among mental health nursing, but it is also questioned for its therapeutic value and considered to be custodial. Aim. The aim of this study was to describe how mental health nurses use different approaches to observe patients in relation to the practice of surveillance in psychiatric nursing care. Methods. In this study, Spradley's twelve-step ethnographic method was used. Results. Mental health nurses use their cultural knowing to observe patients in psychiatric care in various ways. Two dichotomous approaches were identified: the latent and the manifest approach. Discussion. Different strategies and techniques for observing patients are structured along two dichotomies. The underlying relationships between these two different dichotomous positions transform the act of observing into surveillance. This is further developed in a theoretical model called the powerful scheme of observation and surveillance (PSOS).

Molecular approaches for eco-epidemiological studies of Paracoccidioides brasiliensis

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Theoretical and experimental spectroscopic studies of the first highly luminescent binuclear hydrocinnamate of Eu(III), Tb(III) and Gd(III) with bidentate 2,2 '-bipyridine ligand

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Different approaches on seed germination to look into global warming effects on Araucaria angustifolia

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Postmodern archival science and contemporary diplomatics New approaches for archival knowledge organization

New information technologies and new forms of documentary production have led archivists to rethink the role of archival science in the so-called information age. Since the late 1980s, the principles, methods and concepts stated by the well-known manuals of the 19th and the 20th centuries have been reconsidered along with their application to the organic sets of document in the 21st century. In this new scenario of reformulation and reinterpretation regarding the perspectives on archival knowledge organization, two trends with different approaches have emerged in North America and Europe: postmodern archival science and contemporary diplomatics, respectively. The first one was introduced by Terry Cook, who proposed a reformulation of the basic concepts and the functional analysis method focusing on the process and context of document creation. The second approach originated in Italy and incorporated all the theoretical and methodological models of classic diplomatics. The studies following this new trend were disseminated by Luciana Duranti and aimed to ensure the production, access and use of the documentation generated in the present times focusing on document typology, as opposed by the postmodern approach. The purpose of this study is to elucidate the connection points and distinct features between the two trends concerning the organization of archival knowledge.

Bias in the indexing languages Theorethical approaches about feminine issues

The process of knowledge representation as well as its procedures or tools and its products are not neutral in terms of values; instead they imply moral values. In this context, bias in representation related to prejudice and discrimination, to gender issues, to dicotomic categorization in classification systems or in thesauri and to lack of cultural warrant may arise. Concerning the problem of bias in indexing languages, starting from the initial theoretical reflexions of Brey (1999), Berman (1993), Olson (1998; 2002), Lopez-Huertas Perez & Torres Ramirez (2005), Guimaraes (2006), Hjorland (2008) and Milani et al. (2009), the proposal is to present a preliminary categorization aiming at facilitating the identification of bias concerning feminine issues in indexing languages, to offer a contribution to the theoretical universe of the specific questions of knowledge organization and to present a theme to be discussed by educators and professionals in the areas of cataloging, classification and indexing. If in a society which intends to be politically correct, social attitudes towards stigmatized citizens should be modified, then, the universe of indexing languages, taken as tools of knowledge representation, is a fertile field to sow this reflexion.

Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)