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Sample records for theoretical case study

  1. Theoretical pluralism in psychoanalytic case studies.

    Science.gov (United States)

    Willemsen, Jochem; Cornelis, Shana; Geerardyn, Filip M; Desmet, Mattias; Meganck, Reitske; Inslegers, Ruth; Cauwe, Joachim M B D

    2015-01-01

    The aim of this study is to provide an overview of the scientific activity of different psychoanalytic schools of thought in terms of the content and production of case studies published on ISI Web of Knowledge. Between March 2013 and November 2013, we contacted all case study authors included in the online archive of psychoanalytic and psychodynamic case studies (www.singlecasearchive.com) to inquire about their psychoanalytic orientation during their work with the patient. The response rate for this study was 45%. It appears that the two oldest psychoanalytic schools, Object-relations psychoanalysis and Ego psychology or "Classical psychoanalysis" dominate the literature of published case studies. However, most authors stated that they feel attached to two or more psychoanalytic schools of thought. This confirms that the theoretical pluralism in psychoanalysis stretches to the field of single case studies. The single case studies of each psychoanalytic school are described separately in terms of methodology, patient, therapist, or treatment features. We conclude that published case studies features are fairly similar across different psychoanalytic schools. The results of this study are not representative of all psychoanalytic schools, as some do not publish their work in ISI ranked journals.

  2. Theoretical pluralism in psychoanalytic case studies

    Science.gov (United States)

    Willemsen, Jochem; Cornelis, Shana; Geerardyn, Filip M.; Desmet, Mattias; Meganck, Reitske; Inslegers, Ruth; Cauwe, Joachim M. B. D.

    2015-01-01

    The aim of this study is to provide an overview of the scientific activity of different psychoanalytic schools of thought in terms of the content and production of case studies published on ISI Web of Knowledge. Between March 2013 and November 2013, we contacted all case study authors included in the online archive of psychoanalytic and psychodynamic case studies (www.singlecasearchive.com) to inquire about their psychoanalytic orientation during their work with the patient. The response rate for this study was 45%. It appears that the two oldest psychoanalytic schools, Object-relations psychoanalysis and Ego psychology or “Classical psychoanalysis” dominate the literature of published case studies. However, most authors stated that they feel attached to two or more psychoanalytic schools of thought. This confirms that the theoretical pluralism in psychoanalysis stretches to the field of single case studies. The single case studies of each psychoanalytic school are described separately in terms of methodology, patient, therapist, or treatment features. We conclude that published case studies features are fairly similar across different psychoanalytic schools. The results of this study are not representative of all psychoanalytic schools, as some do not publish their work in ISI ranked journals. PMID:26483725

  3. A Case-Study Assignment to Teach Theoretical Perspectives in Abnormal Psychology.

    Science.gov (United States)

    Perkins, David V.

    1991-01-01

    Describes an assignment that requires students to organize, prepare, and revise a case study in abnormal behavior. Explains that students employ a single theoretical perspective in preparing a report on a figure from history, literature, the arts, or current events. Discusses the value of the assignment for students. (SG)

  4. Toward a Theoretical Framework for Studying Climate Change Policies: Insights from the Case Study of Singapore

    Directory of Open Access Journals (Sweden)

    Ai Sian Ng

    2017-07-01

    Full Text Available The world decided in December 2015 to take actions to reduce global warming. To contribute toward this goal, this research examines possible policy levers for inclusion in the climate change ratification plan. A case study of the measures taken by the Republic of Singapore, a low-lying 719.2 km2 island without natural resources in Asia, is conducted. Being vulnerable to climate change impact and yet having to balance her people’s needs and economic progress with limited resources, the measures taken by this small country could offer policy insights for small states and states without access to alternative energy sources. This research analyzes the online policy documents posted by eleven organizations to answer the main research question of identifying policy levers as theoretical constructs to form a framework that can be used to study climate change policies. A qualitative data analysis software, QSR NVivo 10, is used to classify the proposed nodes developed by the researchers using a system perspective integrating the insights from the key international climate change frameworks with the theoretical concepts from the model of pro-environmental behavior. The findings can offer insights toward developing a new contextual influence framework, which can help strengthen policy development and outcome measurement.

  5. Toward a Theoretical Framework for Studying Climate Change Policies: Insights from the Case Study of Singapore

    OpenAIRE

    Ai Sian Ng; May O. Lwin; Augustine Pang

    2017-01-01

    The world decided in December 2015 to take actions to reduce global warming. To contribute toward this goal, this research examines possible policy levers for inclusion in the climate change ratification plan. A case study of the measures taken by the Republic of Singapore, a low-lying 719.2 km2 island without natural resources in Asia, is conducted. Being vulnerable to climate change impact and yet having to balance her people’s needs and economic progress with limited resources, the measure...

  6. Theoretical study of molecular vibration and Application to linear triatomic molecules: case of OCS

    International Nuclear Information System (INIS)

    Andrianavalomahefa, A.

    2014-01-01

    Our aim is to give a theoretical approach to the calculation of vibrational energy levels of polyatomic molecules. By using matrix calculation, we have to solve an eigenvalue equation that gives normal vibration frequencies of the system. A basis change introduces normal coordinates of vibration, which diagonalize the Hamiltonian. The harmonic approximation gives a rough evaluation of parameters which describe the system. Then, we introduce nonlinear terms to take into account the anharmonicity of interatomic bounds. Morse oscillator gives good approximation for diatomic molecules. We consider cubic and quartic potential terms for polyatomic molecules. We treat the problem both in classical and quantum approach. The results thus obtained are applied to study longitudinal vibration of carbonyl sulfide. [fr

  7. Identity Dystopias, Empire Framing and Theoretical Hegemonies: Two Case Studies, India and Ireland

    Science.gov (United States)

    Allender, Tim; O'Donoghue, Tom

    2014-01-01

    This article explores the connections between official contemporary identity formation and colonial pasts. Using the case studies of India and Ireland the article explores how different traditions of theorisation are powerful in these formations. India and Ireland were two colonial domains that had many linkages outside the ambit of the British.…

  8. Organisational performance and business continuity management: a theoretical perspective and a case study.

    Science.gov (United States)

    Sawalha, Ihab Hanna Salman

    2013-01-01

    This paper seeks to extend the research relating to the strategic view of business continuity management (BCM) to the context of organisational performance (OP). It discusses potential performance consequences resulting from applying BCM aspects/elements within an organisation. The paper contributes to the understanding of the role of BCM in OP by discussing how deployment of BCM key aspects/elements can improve OP. Two main issues are discussed: first, background to performance and the elements of OP; and secondly, the role of BCM in achieving optimised OP. These issues are significant, as they go further than the extant literature relating to the significance of BCM and its potential influence on OP. The study focuses on Jordanian banks as a case study and as a way of illustrating how BCM helps improve OP for those organisations facing performance shortcomings or difficulties.

  9. Theoretical interpretation of a case study: Acoustic resonance in an archaeological site

    Science.gov (United States)

    Carrera, Jorge; Beristain, Sergio

    2002-11-01

    It is well-known that the stairways of some Mexican archaeological sites, like Chichen-Itza or Teotihuacan, present an interesting sound reflection and resonance phenomenon which causes a special audible effect. In this paper, mathematical modeling of this situation is presented, and the practical phenomenon is discussed from a theoretical standpoint. More than an end in itself, the idea is, once this validated model is obtained, to use the results for the analysis of a more extensive architectural environment in order to establish whether this kind of phenomenon would have been purposely introduced in the design of the site. This will be presented in future publications.

  10. Evaluation of municipal solid waste management performance by material flow analysis: Theoretical approach and case study.

    Science.gov (United States)

    Zaccariello, Lucio; Cremiato, Raffaele; Mastellone, Maria Laura

    2015-10-01

    The main role of a waste management plan is to define which is the combination of waste management strategies and method needed to collect and manage the waste in such a way to ensure a given set of targets is reached. Objectives have to be sustainable and realistic, consistent with the environmental policies and regulations and monitored to verify the progressive achievement of the given targets. To get the aim, the setting up and quantification of indicators can allow the measurement of efficiency of a waste management system. The quantification of efficiency indicators requires the developing of a material flow analysis over the system boundary, from waste collection to secondary materials selling, processing and disposal. The material flow analysis has been carried out with reference to a case study for which a reliable, time- and site-specific database was available. The material flow analysis allowed the evaluation of the amount of materials sent to recycling, to landfilling and to waste-to-energy, by highlighting that the sorting of residual waste can further increase the secondary materials amount. The utilisation of energy recovery to treat the low-grade waste allows the maximisation of waste diversion from landfill with a low production of hazardous ash. A preliminary economic balance has been carried out to define the gate fee of the waste management system that was in the range of 84-145 € t(-1) without including the separate collection cost. The cost of door-by-door separate collection, designed to ensure the collection of five separate streams, resulted in 250 € t(-1) ±30%. © The Author(s) 2015.

  11. A theoretical case study of type I and type II beta-turns.

    Science.gov (United States)

    Czinki, Eszter; Császár, Attila G; Perczel, András

    2003-03-03

    NMR chemical shielding anisotropy tensors have been computed by employing a medium size basis set and the GIAO-DFT(B3LYP) formalism of electronic structure theory for all of the atoms of type I and type II beta-turn models. The models contain all possible combinations of the amino acid residues Gly, Ala, Val, and Ser, with all possible side-chain orientations where applicable in a dipeptide. The several hundred structures investigated contain either constrained or optimized phi, psi, and chi dihedral angles. A statistical analysis of the resulting large database was performed and multidimensional (2D and 3D) chemical-shift/chemical-shift plots were generated. The (1)H(alpha-13)C(alpha), (13)C(alpha-1)H(alpha-13)C(beta), and (13)C(alpha-1)H(alpha-13)C' 2D and 3D plots have the notable feature that the conformers clearly cluster in distinct regions. This allows straightforward identification of the backbone and side-chain conformations of the residues forming beta-turns. Chemical shift calculations on larger For-(L-Ala)(n)-NH(2) (n=4, 6, 8) models, containing a single type I or type II beta-turn, prove that the simple models employed are adequate. A limited number of chemical shift calculations performed at the highly correlated CCSD(T) level prove the adequacy of the computational method chosen. For all nuclei, statistically averaged theoretical and experimental shifts taken from the BioMagnetic Resonance Bank (BMRB) exhibit good correlation. These results confirm and extend our previous findings that chemical shift information from selected multiple-pulse NMR experiments could be employed directly to extract folding information for polypeptides and proteins.

  12. Mining and territory: theoretical approaches to the field of environmental history through a case study

    Directory of Open Access Journals (Sweden)

    Francesco Panico

    2018-09-01

    Full Text Available This article aims to outline an epistemological framework for placing the field of environmental history in the context of the current endeavor of social sciences and humanities. The methodology used is defined here as “metabolic landmarks” because it is inspired by the approach of social metabolism. The results suggest that, in the study of environmental history, the specific historiographical object plays an essential role in defining the epistemic context of that hybrid field of historiography and, more generally, of social and environmental analyses.

  13. The Art of Language in Teaching Theoretical Basics of Education (A Case Study: Russian Literature

    Directory of Open Access Journals (Sweden)

    Masoumeh Motamednia

    2017-11-01

    Full Text Available The nature of teaching foreign language literature, especially the Russian literature which is formed by a great wealth of Russian culture based on the learning of the stable communication principles, so providing its facilities is charged on the foreign language departments of universities. This communicational method is of high importance because it is a good way for students to become acquainted with the spiritual and cultural values of the other nations and the mutual understanding between people. Literature, in any forms and shapes, reflects the life and expresses the values, criteria and characteristics affecting the individual and collective life. Literary works occasionally connect to life from the ethnic and national perspectives, and sometimes from the viewpoint of sensation and emotion, and at times, through rationality and morality, it guides and instructs its audiences. The use of literature in enhancing reading skills and the way it is used to create mental peace as well as its use as a means of gaining new experiences are the strategies which have been investigated in this article. The use of language and literature in the formation of educational beliefs in individuals constitutes the final section of this study.

  14. Integration process of theoretical courses with design studios in undergraduate education: Case studies of architecture and interior design studios

    Directory of Open Access Journals (Sweden)

    Ozmehmet Ecehan

    2016-01-01

    Full Text Available The formulations of studios are the most critical problem of design studies, because the foundation of further architectural education is based on these design studios. This paper focuses on discussions of studiobased design learning systems and curriculum developments on integral design studios that aims significant and innovative frameworks. In this context, integrated design studios are the newest approaches of architectural education. In this education system every studio has its own integral course. Integral courses give support to the design studios. This support can be either theoretical or practical. Knowledge that is related with the context of the design studio can be explained in this integrated course in some cases, in some cases as simulation program can be explained in some parts of the course. The support of the integral courses to the studios must be evaluated deeply. This paper presents the positive parts and negative parts of the new integral studio approach in this context. By this way, strong and weak parts of this education system is put forward.

  15. Dutch Case Studies Project in Chaplaincy Care : A description and theoretical explanation of the format en procedures

    NARCIS (Netherlands)

    Korver, Sjaak; Walton, Martin N.

    2017-01-01

    The recent surge of case studies in chaplaincy care raises challenges on the comparability of case studies and the degree to which they elucidate the relation between theory and practice. The Dutch Case Studies Project (CSP) addresses these and other issues by use of a set format and procedure and

  16. Schooling's "Contribution" to Contemporary Violent Conflict: Review of Theoretical Ideas and Case Studies in the Field of Education and Conflict

    Science.gov (United States)

    Matsumoto, Mitsuko

    2015-01-01

    Some argue that the field of study of "education and conflict" has yet to be solidified since its emergence in the 1990s, partly due to the weak theory base. This article reviews the literature on the "contribution" of schooling in contemporary violent conflict, via three strands of theoretical ideas, to demonstrate the…

  17. Theoretical Study of the Charge-Transfer State Separation within Marcus Theory: The C60-Anthracene Case Study.

    Science.gov (United States)

    Volpi, Riccardo; Nassau, Racine; Nørby, Morten Steen; Linares, Mathieu

    2016-09-21

    We study, within Marcus theory, the possibility of the charge-transfer (CT) state splitting at organic interfaces and a subsequent transport of the free charge carriers to the electrodes. As a case study we analyze model anthracene-C60 interfaces. Kinetic Monte Carlo (KMC) simulations on the cold CT state were performed at a range of applied electric fields, and with the fields applied at a range of angles to the interface to simulate the action of the electric field in a bulk heterojunction (BHJ) interface. The results show that the inclusion of polarization in our model increases CT state dissociation and charge collection. The effect of the electric field on CT state splitting and free charge carrier conduction is analyzed in detail with and without polarization. Also, depending on the relative orientation of the anthracene and C60 molecules at the interface, CT state splitting shows different behavior with respect to both applied field strength and applied field angle. The importance of the hot CT in helping the charge carrier dissociation is also analyzed in our scheme.

  18. Photophysical properties of chirality: Experimental and theoretical studies of (R)- and (S)-binaphthol derivatives as a prototype case

    International Nuclear Information System (INIS)

    Tsuboi, Taiju; An, Zhong-fu; Nakai, Yosuke; Yin, Jun; Chen, Run-feng; Shi, Hui-fang; Huang, Wei

    2013-01-01

    Highlights: ► The effect of chirality on photophysical properties was investigated. ► The same photophysics of enantiomers was observed in solutions. ► But different photoluminescent efficiency and lifetime were found in neat film. ► The different symmetry and formation probability of dimmers may be the main reason. ► The joint experimental and theoretical study explains these differences well. - Abstract: The key monomers of binaphthol-based chiral materials, (R)- and (S)- 6,6′-dibromo-2,2′-bis(octyloxy)- 1,1′-binaphthyl (R–M and S–M, respectively), were synthesized and characterized by UV–vis absorption spectra, circular dichroism (CD) spectra, photoluminescence (PL) lifetime, PL quantum efficiency at room temperature, together with PL spectra at various temperatures between 12 K and 296 K in both film and solution. The photophysical properties of R–M and S–M were investigated in detail with a joint experimental and theoretical study, in order to reveal the effects of chirality on the π-conjugated chiral systems. Higher photoluminescent quantum efficiency and better PL spectra purity in solid film of R–M were observed and discussed

  19. Synchronization as a biological, psychological and social mechanism to create common time: A theoretical frame and a single case study.

    Science.gov (United States)

    Bao, Yan; Pöppel, Ernst; Wang, Lingyan; Lin, Xiaoxiong; Yang, Taoxi; Avram, Mihai; Blautzik, Janusch; Paolini, Marco; Silveira, Sarita; Vedder, Aline; Zaytseva, Yuliya; Zhou, Bin

    2015-12-01

    Synchronizing neural processes, mental activities, and social interactions is considered to be fundamental for the creation of temporal order on the personal and interpersonal level. Several different types of synchronization are distinguished, and for each of them examples are given: self-organized synchronizations on the neural level giving rise to pre-semantically defined time windows of some tens of milliseconds and of approximately 3 s; time windows that are created by synchronizing different neural representations, as for instance in aesthetic appreciations or moral judgments; and synchronization of biological rhythms with geophysical cycles, like the circadian clock with the 24-hr rhythm of day and night. For the latter type of synchronization, an experiment is described that shows the importance of social interactions for sharing or avoiding common time. In a group study with four subjects being completely isolated together for 3 weeks from the external world, social interactions resulted both in intra- and interindividual circadian synchronization and desynchronization. A unique phenomenon in circadian regulation is described, the "beat phenomenon," which has been made visible by the interaction of two circadian rhythms with different frequencies in one body. The separation of the two physiological rhythms was the consequence of social interactions, that is, by the desire of a subject to share and to escape common time during different phases of the long-term experiment. The theoretical arguments on synchronization are summarized with the general statement: "Nothing in cognitive science makes sense except in the light of time windows." The hypothesis is forwarded that time windows that express discrete timing mechanisms in behavioral control and on the level of conscious experiences are the necessary bases to create cognitive order, and it is suggested that time windows are implemented by neural oscillations in different frequency domains. © 2015 The

  20. Cyclotron tubes - a theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Mourier, G

    1980-12-01

    The introduction presents a general discussion of electron cyclotron masers (ECM): resonance, relativistic effects, elementary quantum aspects, the classical relativistic bunching and the optimum value of the electric field. The practical structure - in particular that of the gyrotron - is specified only insofar as it is useful for understanding the following chapters. The main parameters are discussed. Section 2 develops a nonlinear adiabatic or orbital theory of electron motion which alleviates calculations considerably while keeping numerical errors low enough for many practical cases. Its results are compared to a rigorous integration in one case. Other cases show the importance of the electric field profile inside the resonant cavity. Section 3 is devoted to space charge phenomena, and, for the most part, to a linear theory with space charge. In its limited range of validity (low-energy electrons), the theory indicates a strong impact of space charge for low a.c. fields and exhibits a pure beam instability. Section 4 is devoted to circuit equations with emphasis on the special features of cavities consisting of a long waveguide near cutoff. The conclusion indicates some trends of gyrotron development and corresponding theoretical problems.

  1. Theoretical studies of combustion dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, J.M. [Emory Univ., Atlanta, GA (United States)

    1993-12-01

    The basic objectives of this research program are to develop and apply theoretical techniques to fundamental dynamical processes of importance in gas-phase combustion. There are two major areas currently supported by this grant. One is reactive scattering of diatom-diatom systems, and the other is the dynamics of complex formation and decay based on L{sup 2} methods. In all of these studies, the authors focus on systems that are of interest experimentally, and for which potential energy surfaces based, at least in part, on ab initio calculations are available.

  2. Public administration and R&D localisation by pharmaceutical and biotech companies: a theoretical framework and the Italian case-study.

    Science.gov (United States)

    Jommi, Claudio; Paruzzolo, Silvia

    2007-04-01

    This article has two objectives. It firstly provides a general framework for variables that influence R&D (Research and Development) localisation by pharmaceutical and biotech companies. The analysis of R&D localization includes both in-house R&D and contracted R&D. Following a systematic literature search, these variables were classified into four distinct categories: regulatory environment, institutional framework, national systems of innovation and local development and specialisation. The authors highlight that some of these factors directly depend on the action of public administrations (e.g., patent protection, price regulation, public investments in research, and incentives to private companies); others are indirectly influenced by public policies (e.g., GDP growth rate, infrastructures). This theoretical framework was used to analyse the Italian case-study. Pros and cons of the Italian context were investigated from the point of view of multinational pharmaceutical companies and the Italian Association of Biotech Companies. Interviews were chosen as the most appropriate data gathering technique given the exploratory nature of the study of the Italian context. The paper is divided into five parts. A brief introduction provides figures showing that Europe has been loosing positions compared with other Continents and the same has occurred in Italy compared with other EU countries. The second one illustrates the methodology. The third one is focused on variables affecting R&D localisation. In the fourth section the Italian case-study is discussed. Theoretical and empirical findings are summarised and discussed in the conclusions.

  3. THEORETICAL ASPECTS OF FILMMUSIC STUDY

    Directory of Open Access Journals (Sweden)

    Egorova Tatiana K.

    2014-04-01

    Full Text Available In this article, author analyzes the theoretical aspects of the film music study taking into account with modern realities in the development of world film-process and attempts to its scientific understanding. Need for innovation in this area is long overdue, because the existing on this topic nonfiction no longer meets the new aesthetic and art-practical achievements and innovations in the film music development at the XXI century. Related to the phenomenon of music in screen arts a number of new terms and concepts require a certain adjustment as well. Their range of action is not yet fully defined. Author of the article offered her version of their content-semantic interpretation (largely experimental designed to promote new research methods for the film music study.

  4. Cost-savings for biosimilars in the United States: a theoretical framework and budget impact case study application using filgrastim.

    Science.gov (United States)

    Grewal, Simrun; Ramsey, Scott; Balu, Sanjeev; Carlson, Josh J

    2018-05-18

    Biosimilars can directly reduce the cost of treating patients for whom a reference biologic is indicated by offering a highly similar, lower priced alternative. We examine factors related to biosimilar regulatory approval, uptake, pricing, and financing and the potential impact on drug expenditures in the U.S. We developed a framework to illustrate how key factors including regulatory policies, provider and patient perception, pricing, and payer policies impact biosimilar cost-savings. Further, we developed a budget impact cost model to estimate savings from filgrastim biosimilars under various scenarios. The model uses publicly available data on disease incidence, treatment patterns, market share, and drug prices to estimate the cost-savings over a 5-year time horizon. We estimate five-year cost savings of $256 million, of which 18% ($47 million) are from reduced patient out-of-pocket costs, 34% ($86 million) are savings to commercial payers, and 48% ($123 million) are savings for Medicare. Additional scenarios demonstrate the impact of uncertain factors, including price, uptake, and financing policies. A variety or interrelated factors influence the development, uptake, and cost-savings for Biosimilars use in the U.S. The filgrastim case is a useful example that illustrates these factors and the potential magnitude of costs savings.

  5. Study of paramagnetic contrast agents for NMR imaging: theoretical and experimental aspects (the case of Mn2+ ion)

    International Nuclear Information System (INIS)

    Chavoix, M.E.

    1984-06-01

    The use of contrast enhancing agents and the evaluation of magnetic properties of tissues, extend the diagnostic usefulness of Nuclear Magnetic Resonance (NMR) imaging. From this point of view, proton T 1 (spin-lattice) relaxation times of rat tissue, following parenteral administration of Mn(II) to increase the relaxation rate (R 1 =1/T 1 ), have been studied at 20 MHz. Differenciation of free (MF) and bound (Mb) manganese in these tissues was thus determined by measuring, total exogenous Mn ++ ions by Atomic Absorption spectrometry and free (non protein complexed) ions by Electron Spin Resonance Analysis. From these results, the diffusion of Mn ++ into various organs, was evaluated 15 min. after injection. A significant difference in the fixation of manganese occured between the liver and the pancreas with uptakes of 50% and 1% of the administration dose respectively [fr

  6. Theoretical interpretation of e-government implementation challenges in South Africa: A case study of a selected provincial government

    Directory of Open Access Journals (Sweden)

    Michael Twum-Darko

    2015-04-01

    Full Text Available This paper discusses factors influencing e-Government initiatives by African Governments to improve services to their citizens, businesses and their constituent. It further discusses, as a socially constructed phenomenon, the degree of readiness of governments to implement e-Government initiatives to improve services. The discussion uses Actor Network Theory (ANT and in particular the concepts of moments of translation and irreversibility as a lens through which to understand and interpret the social phenomenon. Although a number of e-Government researchers have argued that strong leadership and clear vision is required to implement e-Government initiatives, the view is that Governments have continuously failed to achieve the intended results. E-Government potentials and benefits which are well documented in Information Systems and e-Government research literature have not been realised by governments due to limited capabilities in the administration of the public service. The study applied a deductive approach where semi-structured interviews were used for data collection in a selected Provincial Government in South Africa. The outcome is a general framework to determine the readiness of South Africa government and generally, African governments for e-Government initiatives to achieve the intended results.

  7. Theoretical investigation and mathematical modelling of a wind energy system case study for Mediterranean and Red Sea

    Energy Technology Data Exchange (ETDEWEB)

    Shata, Ahmed Shata Ahmed

    2008-06-26

    Fossil fuel is getting more and more expensive every year, and is not readily available in some remote locations. Today, wind power can be harnessed to provide some or all of the power for many useful tasks such as generating electricity, pumping water and heating a house or barn. Egypt has two coastal areas that show significant promise for wind energy exploitation; the north coast on the Mediterranean Sea and the east coast on the Red Sea. The wind energy is utilized along the coast of Mediterranean Sea in Egypt on few occasions, while from national programs for wind energy utilization in Egypt, at the Red Sea coast, the master plan calls for 600 MW which are expected to be achieved by the year 2005. The contribution of fossil fuels (oil and natural gas) to electricity production in Egypt accounts for about 79% of total production, while 21% is hydropower. The demand is expected to grow rapidly to meet the large requirements of future projects. Studies showed that there is an additional need of annual electricity generation capacity around 1000 MW/year up to 2017 [14]. The purpose of this thesis is to present a new analytical method for the calculation of the wind energy potential available along the north coast of the Mediterranean Sea and the east coast of Red Sea in Egypt and moreover, it estimates the possible electrical power generated by large wind turbines and the expected cost in Euro cent/kWh for the power level of 2000 kW. It is hoped that the data analysis will help to identify good sites in Egypt for new wind turbine installations. This evaluation is hoped to trigger the use of large wind turbines at the selected sites along the coasts of Mediterranean Sea and Red Sea in Egypt. (orig.)

  8. Intersectorial health-related policies: the use of a legal and theoretical framework to propose a typology to a case study in a Brazilian municipality

    Directory of Open Access Journals (Sweden)

    Beatriz Helena Tess

    2014-11-01

    Full Text Available This article analyzes intersectorial health-related policies (IHRP based on a case study performed in 2008-2009 that mapped the social policies of the city of Piracicaba, State of Sao Paulo, Brazil. The research strategy comprised quantitative and qualitative methodologies and converging information sources. Legal and theoretical conceptual frameworks were applied to the Piracicaba study results and served as the basis for proposing a typology of IHRP. Three types of IHRP were identified: health policies where the health sector is coordinator but needs non-health sectors to succeed; policies with a sector other than health as coordinator, but which needs health sector collaboration to succeed; and thirdly, genuine intersectorial policies, not led by any one sector but by a specifically-appointed intersectorial coordinator. The authors contend that political commitment of local authorities alone may not be enough to promote efficient intersectorial social policies. Comprehension of different types of IHRP and their interface mechanisms may contribute to greater efficiency and coverage of social policies that affect health equity and its social determinants positively. In the final analysis,, this will lead to more equitable health outcomes.

  9. Studies in theoretical particle physics

    International Nuclear Information System (INIS)

    Kaplan, D.B.

    1991-01-01

    This proposal focuses on research on three distinct areas of particle physics: (1) Nonperturbative QCD. I tend to continue work on analytic modelling of nonperturbative effects in the strong interactions. I have been investigating the theoretical connection between the nonrelativistic quark model and QCD. The primary motivation has been to understand the experimental observation of nonzero matrix elements involving current strange quarks in ordinary matter -- which in the quark model has no strange quark component. This has led to my present work on understanding constituent (quark model) quarks as collective excitations of QCD degrees of freedom. (2) Weak Scale Baryogenesis. A continuation of work on baryogenesis in the early universe from weak interactions. In particular, an investigation of baryogenesis occurring during the weak phase transition through anomalous baryon violating processes in the standard model of weak interactions. (3) Flavor and Compositeness. Further investigation of a new mechanism that I recently discovered for dynamical mass generation for fermions, which naturally leads to a family hierarchy structure. A discussion of recent past work is found in the next section, followed by an outline of the proposed research. A recent publication from each of these three areas is attached to this proposal

  10. Theoretical studies in nuclear physics

    International Nuclear Information System (INIS)

    Landau, R.H.; Madsen, V.A.

    1991-01-01

    This report discusses research in nuclear theory in the following areas: Isospin effects and charge exchange; inelastic and charge exchange scattering; momentum space proton scattering; pion scattering from nuclei; and antiproton studies. 14 refs

  11. Theoretical studies in nuclear physics

    International Nuclear Information System (INIS)

    Landau, R.H.; Madsen, V.A.

    1990-01-01

    This report discusses: microscopic imaginary optical potential; isospin effects and charge exchange; multistep inelastic and charge exchange scattering; momentum space proton scattering; pion scattering from nuclei; antiproton studies; antikaons-nucleon interactions; and quantum mechanics. 11 refs

  12. Theoretical studies of unconventional superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Groensleth, Martin Sigurd

    2008-07-01

    This thesis presents four research papers. In the first three papers we have derived analytical results for the transport properties in unconventional superconductors and ferromagnetic systems with multiple broken symmetries. In Paper I and parts of Paper II we have studied tunneling transport between two non-unitary ferromagnetic spin-triplet superconductors, and found a novel interplay between ferromagnetism and superconductivity manifested in the Josephson effect as a spin- and charge-current in the absence of an applied voltage across the junction. The critical amplitudes of these currents can be adjusted by the relative magnetization direction on each side of the junction. Furthermore, in Paper II, we have found a way of controlling a spin-current between two ferromagnets with spin-orbit coupling. Paper III considers a junction consisting of a ferromagnet and a non-unitary ferromagnetic superconductor, and we show that the conductance spectra contains detailed information about the superconducting gaps and pairing symmetry of the Cooper-pairs. In the last paper we present a Monte Carlo study of an effective Hamiltonian describing orbital currents in the CuO2 layers of high-temperature superconductive cuprates. The model features two intrinsically anisotropic Ising models, coupled through an anisotropic next-nearest neighbor interaction, and an Ashkin-Teller nearest neighbor fourth order coupling. We have studied the specific heat anomaly, as well as the anomaly in the staggered magnetization associated with the orbital currents and its susceptibility. We have found that in a limited parameter regime, the specific heat anomaly is substantially suppressed, while the susceptibility has a non-analytical peak across the order-disorder transition. The model is therefore a candidate for describing the breakup of hidden order when crossing the pseudo-gap line on the under-doped side in the phase diagram of high-temperature superconductors. (Author) 64 refs., figs

  13. Theoretical studies in nuclear structure

    International Nuclear Information System (INIS)

    Marshalek, E.R.

    1991-11-01

    In this period, the work has centered on two topics. The first is the study of a novel type of collective rotation in which an atomic nucleus with an inversion-symmetric shape rotates uniformly about an axis that is not a principal axis of the quadrupole tensor of the density distribution. This mode is referred to as tilted rotation. By using the cranking model together with higher-order corrections, it was shown that tilted rotation is indeed possible, not only within a microscopic framework, but also within the framework of collective models such as the IBM. The maximum tilt angle of π/4 is realized for a certain class of states in the U(5) limit. The second topic, which actually was suggested during the course of the first investigation, is concerned with a new way of representing collective harmonic-oscillator algebras using boson-mapping techniques. In this approach, the many-phonon eigenvectors of a 2λ+1-dimensional oscillator having good angular momentum are represented by simple products of boson operators acting on a vacuum. This representation may simplify the calculation of reduced matrix elements of arbitrary operators in collective models, but more work needs to be done

  14. Theoretical studies of chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Schatz, G.C. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

  15. Surfactants, interfaces and pores : a theoretical study

    NARCIS (Netherlands)

    Huinink, H.

    1998-01-01

    The aim of this study was to investigate the behavior of surfactants in porous media by theoretical means. The influence of curvature of a surface on the adsorption has been studied with a mean field lattice (MFL) model, as developed by Scheutjens and Fleer. An analytical theory has been

  16. An Activity Theoretical Approach to Social Interaction during Study Abroad

    Science.gov (United States)

    Shively, Rachel L.

    2016-01-01

    This case study examines how one study abroad student oriented to social interaction during a semester in Spain. Using an activity theoretical approach, the findings indicate that the student not only viewed social interaction with his Spanish host family and an expert-Spanish-speaking age peer as an opportunity for second language (L2) learning,…

  17. EXPERIMENT AL AND THEORETICAL STUDY OF PRECAST ...

    African Journals Online (AJOL)

    EXPERIMENT AL AND THEORETICAL STUDY OF PRECAST BEAM-SLAB. CONSTRUCTION. Girma Zerayohannes and Adil Zekaria. Department of Civil Engineering. Addis Ababa University. ABSTRACT. The use of partially precast beam elements ivith shear connectors in slab construction relieves the requirement of ...

  18. A combined experimental and theoretical study

    Indian Academy of Sciences (India)

    A combined theoretical and experimental study was also performed, which demonstrated that the clus- ters 1–3 with ... silica gel TLC plates (MERCK TLC Plates). The NMR .... tronic μ3-Se and maintains the same number of clus- ter valance ...

  19. Theoretical and simulation studies of seeding methods

    Energy Technology Data Exchange (ETDEWEB)

    Pellegrini, Claudio [Univ. of California, Los Angeles, CA (United States)

    2017-12-11

    We report the theoretical and experimental studies done with the support of DOE-Grant DE-SC0009983 to increase an X-ray FEL peak power from the present level of 20 to 40 GW to one or more TW by seeding, undulator tapering and using the new concept of the Double Bunch FEL.

  20. Vulnerability assessment of water resources - Translating a theoretical concept to an operational framework using systems thinking approach in a changing climate: Case study in Ogallala Aquifer

    Science.gov (United States)

    Anandhi, Aavudai; Kannan, Narayanan

    2018-02-01

    Water is an essential natural resource. Among many stressors, altered climate is exerting pressure on water resource systems, increasing its demand and creating a need for vulnerability assessments. The overall objective of this study was to develop a novel tool that can translate a theoretical concept (vulnerability of water resources (VWR)) to an operational framework mainly under altered temperature and precipitation, as well as for population change (smaller extent). The developed tool had three stages and utilized a novel systems thinking approach. Stage-1: Translating theoretical concept to characteristics identified from studies; Stage-2: Operationalizing characteristics to methodology in VWR; Stage-3: Utilizing the methodology for development of a conceptual modeling tool for VWR: WR-VISTA (Water Resource Vulnerability assessment conceptual model using Indicators selected by System's Thinking Approach). The specific novelties were: 1) The important characteristics in VWR were identified in Stage-1 (target system, system components, scale, level of detail, data source, frameworks, and indicator); 2) WR-VISTA combined two vulnerability assessments frameworks: the European's Driver-Pressure-State-Impact-Response framework (DPSIR) and the Intergovernmental Panel on Climate Change's framework (IPCC's); and 3) used systems thinking approaches in VWR for indicator selection. The developed application was demonstrated in Kansas (overlying the High Plains region/Ogallala Aquifer, considered the "breadbasket of the world"), using 26 indicators with intermediate level of detail. Our results indicate that the western part of the state is vulnerable from agricultural water use and the eastern part from urban water use. The developed tool can be easily replicated to other regions within and outside the US.

  1. Forensic case formulation: theoretical, ethical and practical issues.

    Science.gov (United States)

    Davies, Jason; Black, Susie; Bentley, Natalie; Nagi, Claire

    2013-10-01

    Forensic case formulation, of increasing interest to practitioners and researchers raises many ethical, theoretical and practical issues for them. Systemic, contextual and individual factors which need to be considered include the multitude of staff often involved with any one individual, the pressure to 'get it right' because of the range of risk implications that are associated with individuals within forensic mental health settings, and individual parameters, for example reluctance to be engaged with services. Copyright © 2013 John Wiley & Sons, Ltd.

  2. Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline

    Czech Academy of Sciences Publication Activity Database

    Czernek, Jiří; Brus, Jiří

    2013-01-01

    Roč. 586, 24 October (2013), s. 56-60 ISSN 0009-2614 Institutional support: RVO:61389013 Keywords : NMR * shielding * metergoline Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.991, year: 2013

  3. CASE STUDY

    African Journals Online (AJOL)

    2011-06-02

    Jun 2, 2011 ... immunosuppression associated with HIV/AIDS puts them at a higher risk of developing oesophageal cancer. 47. CASE STUDY. A 49-year-old man was diagnosed as HIV infected, with a CD4 count of 60 cells/µl. He was started on an antiretroviral treatment regimen comprising zidovudine, lamivudine and ...

  4. Theoretical vs. measured risk estimates for the external exposure to ionizing radiation pathway - a case study of a major industrial site

    International Nuclear Information System (INIS)

    Dundon, S.T.

    1996-01-01

    Two methods of estimating the risk to industrial receptors to ionizing radiation are presented here. The first method relies on the use of the U.S. Environmental Protection Agency (EPA) external exposure slope factor combined with default exposure parameters for industrial land uses. The second method employs measured exposure rate date and site-specific exposure durations combined with the BEIR V radiological risk coefficient to estimate occupational risk. The uncertainties in each method are described qualitatively. Site-specific information was available for the exposure duration and the exposure frequency as well as historic dosimetry information. Risk estimates were also generated for the current regulatory cleanup level (removal risks included) and for a no action scenario. The study showed that uncertainties for risks calculated using measured exposure rates and site-specific exposure parameters were much lower and defendable than using EPA slope factors combined with default exposure parameters. The findings call into question the use of a uniform cleanup standard for depleted uranium that does not account for site-specific land uses and relies on theoretical models rather than measured exposure rate information

  5. Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding

    Czech Academy of Sciences Publication Activity Database

    Rai, S. K.; Singh, P.; Kumar, R.; Tewari, A. K.; Hostaš, Jiří; Gnanasekaran, Ramachandran; Hobza, Pavel

    2016-01-01

    Roč. 16, č. 3 (2016), s. 1176-1180 ISSN 1528-7483 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : Leonard linker compounds * central bond length * crystallographic evidence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.055, year: 2016

  6. CO oxidation on gold nanoparticles: Theoretical studies

    DEFF Research Database (Denmark)

    Remediakis, Ioannis; Lopez, Nuria; Nørskov, Jens Kehlet

    2005-01-01

    We present a summary of our theoretical results regarding CO oxidation on both oxide-supported and isolated gold nanoparticles. Using Density Functional Theory we have studied the adsorption of molecules and the oxidation reaction of CO on gold clusters. Low-coordinated sites on the gold...... nanoparticles can adsorb small inorganic molecules such as O2 and CO, and the presence of these sites is the key factor for the catalytic properties of supported gold nanoclusters. Other contributions, induced by the presence of the support, can provide parallel channels for the reaction and modulate the final...

  7. Domestic Wastewater Depuration Using a Horizontal Subsurface Flow Constructed Wetland and Theoretical Surface Optimization: A Case Study under Dry Mediterranean Climate

    Directory of Open Access Journals (Sweden)

    Pedro Andreo-Martínez

    2016-10-01

    Full Text Available The wastewater generated by isolated houses without access to public sewers can cause environmental problems, like the contamination of aquifers with nitrates and phosphates, as occurs in southeastern Spain. The effectiveness of a previously built horizontal subsurface flow constructed wetland (HF-CW was studied over two years as a possible solution. This HF-CW measured 27 m2; it was planted with Phragmites australis(Cav. Trin. Ex Steuds sp. Altissima and the parameters studied were those required by European Union (EU legislation and adopted by Spain. Average abatement efficiency rates, for the first and the second year of study, were: biochemical oxygen demand over five days (BOD5 (96.4%, 92.0%, chemical oxygen demand (COD (84.6%, 77.7%, total suspended solids(TSS (94.8%,89.9%,total nitrogen(TN(79.5%,66.0%,ammonium nitrogen(NH4+-N(98.8%, 86.6% and total phosphorous (TP (83.7%, 82.8%. Average abatement efficiency for nitrate nitrogen (NO3−-N (−1280.5%, −961.1% and nitrite nitrogen (NO2−-N (−5.8%, −40.0% were negative because its content in influent wastewater was very low and they appear mainly from influent NH4+-N, as a result of purification processes carried out in the HF-CW bed. The abatement rates make the system suitable to produce discharges into the environment in accordance with Spanish law. It is noteworthy that the HF-CW patch suffered an episode of bed drying during the summer of 2013, whereby the causes were related to system oversizing and high evapotranspiration in the area. As a consequence, the decrease in the abatement of water pollutants during the second year can be attributed to the creation of preferential water flow paths and short circuits through the constructed wetland (CW bed. As a result of the oversizing of the CW, a theoretical resizing based on BOD5, TSS, TN or TP is proposed. The calculated values for the redesign were: 5.22 m2 considering DBO5, 0.18 m2 considering TSS, 10.14 m2 considering

  8. A theoretical and experimental study of microshield circuits

    Science.gov (United States)

    Dib, Nihad I.; Drayton, Rhonda F.; Katehi, Linda P. B.

    1993-05-01

    The novel type of monolithic planar transmission line presently studied theoretically and experimentally operates without via-holes or ground-equalizing air bridges; it also radiates less than conventional coplanar waveguides and furnishes a wide range of impedances in virtue of its many design parameters. The space-domain integral equation method is used to analyze several discontinuities of the proposed line. It is shown that the proposed line discontinuities radiate less than the corresponding coplanar waveguide cases.

  9. Casing study

    Energy Technology Data Exchange (ETDEWEB)

    Roche, P.

    2000-12-01

    An unorthodox method of casing drilling used by Tesco Corporation at a gas well in Wyoming to drill deeper using casings as drillpipe is discussed. The process involves either rotating the casing as drill string or using a downhole mud motor to rotate the bit. In this instance, the surface hole and the production hole were casing-drilled to a record 8,312 feet by rotating the casing. The 8 1/2-inch surface hole was drilled with 7-inch casing to 1,200 feet using a Tesco underreamer and a polycrystalline pilot bit; drilling and cementing was completed in 12 1/2 hours. The 6 1/4-inch production hole was drilled with 4 1/2-inch casing and the bottomhole assembly was retrieved after 191 hours rotating. This case was the first in which the entire well was casing-drilled from surface to TD. Penetration rate compared favorably with conventional methods: 12 1/2 hours for casing-drilling to 18.9 hours for conventional drilling, despite the fact that the casing-drilling technology is still in its infancy. It is suggested that casing-drilling has the potential to eliminate the need for the drillpipe entirely. If these expectations were to be realised, casing-drilling could be one of the most radical drilling changes in the history of the oil and gas industry. 1 photo.

  10. Theoretical study of rock mass investigation efficiency

    International Nuclear Information System (INIS)

    Holmen, Johan G.; Outters, Nils

    2002-05-01

    The study concerns a mathematical modelling of a fractured rock mass and its investigations by use of theoretical boreholes and rock surfaces, with the purpose of analysing the efficiency (precision) of such investigations and determine the amount of investigations necessary to obtain reliable estimations of the structural-geological parameters of the studied rock mass. The study is not about estimating suitable sample sizes to be used in site investigations.The purpose of the study is to analyse the amount of information necessary for deriving estimates of the geological parameters studied, within defined confidence intervals and confidence level In other words, how the confidence in models of the rock mass (considering a selected number of parameters) will change with amount of information collected form boreholes and surfaces. The study is limited to a selected number of geometrical structural-geological parameters: Fracture orientation: mean direction and dispersion (Fisher Kappa and SRI). Different measures of fracture density (P10, P21 and P32). Fracture trace-length and strike distributions as seen on horizontal windows. A numerical Discrete Fracture Network (DFN) was used for representation of a fractured rock mass. The DFN-model was primarily based on the properties of an actual fracture network investigated at the Aespoe Hard Rock Laboratory. The rock mass studied (DFN-model) contained three different fracture sets with different orientations and fracture densities. The rock unit studied was statistically homogeneous. The study includes a limited sensitivity analysis of the properties of the DFN-model. The study is a theoretical and computer-based comparison between samples of fracture properties of a theoretical rock unit and the known true properties of the same unit. The samples are derived from numerically generated boreholes and surfaces that intersect the DFN-network. Two different boreholes are analysed; a vertical borehole and a borehole that is

  11. Theoretical studies on aerosol agglomeration processes

    Energy Technology Data Exchange (ETDEWEB)

    Lehtinen, K.E.J. [VTT Energy, Espoo (Finland). Energy Use

    1997-12-31

    In this thesis, theoretical modeling of certain aerosol systems has been presented. At first, the aerosol general dynamic equation is introduced, along with a discretization routine for its numerical solution. Of the various possible phenomena affecting aerosol behaviour, this work is mostly focused on aerosol agglomeration. The fundamentals of aerosol agglomeration theory are thus briefly reviewed. The two practical applications of agglomeration studied in this thesis are flue gas cleaning using an electrical agglomerator and nanomaterial synthesis with a free jet reactor. In an electrical agglomerator the aerosol particles are charged and brought into an alternating electric field. The aim is to remove submicron particles from flue gases by collisions with larger particles before conventional gas cleaning devices that have a clear penetration window in the problematic 0.1-1{mu}m size range. A mathematical model was constructed to find out the effects of the different system parameters on the agglomerator`s performance. A crucial part of this task was finding out the collision efficiencies of particles of varying size and charge. The original idea was to use unipolar charging of the particles, and a laboratory scale apparatus was constructed for this purpose. Both theory and experiments clearly show that significant removal of submicron particles can not be achieved by such an arrangement. The theoretical analysis further shows that if the submicron particles and the large collector particles were charged with opposite polarity, significant removal of the submicron particles could be obtained. The second application of agglomeration considered in this thesis is predicting/controlling nanoparticle size in the gas-to-particle aerosol route to material synthesis. In a typical material reactor, a precursor vapor reacts to form molecules of the desired material. In a cooling environment, a particulate phase forms, the dynamics of which are determined by the rates of

  12. Theoretical studies on aerosol agglomeration processes

    Energy Technology Data Exchange (ETDEWEB)

    Lehtinen, K E.J. [VTT Energy, Espoo (Finland). Energy Use

    1998-12-31

    In this thesis, theoretical modeling of certain aerosol systems has been presented. At first, the aerosol general dynamic equation is introduced, along with a discretization routine for its numerical solution. Of the various possible phenomena affecting aerosol behaviour, this work is mostly focused on aerosol agglomeration. The fundamentals of aerosol agglomeration theory are thus briefly reviewed. The two practical applications of agglomeration studied in this thesis are flue gas cleaning using an electrical agglomerator and nanomaterial synthesis with a free jet reactor. In an electrical agglomerator the aerosol particles are charged and brought into an alternating electric field. The aim is to remove submicron particles from flue gases by collisions with larger particles before conventional gas cleaning devices that have a clear penetration window in the problematic 0.1-1{mu}m size range. A mathematical model was constructed to find out the effects of the different system parameters on the agglomerator`s performance. A crucial part of this task was finding out the collision efficiencies of particles of varying size and charge. The original idea was to use unipolar charging of the particles, and a laboratory scale apparatus was constructed for this purpose. Both theory and experiments clearly show that significant removal of submicron particles can not be achieved by such an arrangement. The theoretical analysis further shows that if the submicron particles and the large collector particles were charged with opposite polarity, significant removal of the submicron particles could be obtained. The second application of agglomeration considered in this thesis is predicting/controlling nanoparticle size in the gas-to-particle aerosol route to material synthesis. In a typical material reactor, a precursor vapor reacts to form molecules of the desired material. In a cooling environment, a particulate phase forms, the dynamics of which are determined by the rates of

  13. CASE STUDY

    African Journals Online (AJOL)

    HIV infection has several oral manifestations, including oral candidiasis and oral hairy leucoplakia. Occasionally unusual presentations requiring rigorous investigations are seen, and in these cases the diagnosis sometimes remains a dilemma owing to limited investigation facilities.1-3 We present the case of a patient who.

  14. Theoretical study of defect properties in metals

    International Nuclear Information System (INIS)

    Sindzingre, P.

    1987-01-01

    Several characteristic properties (formation and migration enthalpies and volumes, dipole tensors, effects on shear elastic constants) of several point defects (vacancy, divacancy, interstitial, di-interstitial) in different metals: f.c.c. metals (Al, Cu, Ag, Au), h.c.p. metals (Be, Mg, Zn, Cd, Na, Co, Ti, Zr), b.c.c. metals (Li, Na, K, Rb, Cs) have been calculated. The calculated properties are evaluated from static computations performed with pair potentials derived from pseudo-potential theory (for simple or noble metals) or deduced empirically. Results are compared with available experimental data with previous theoretical works. The first part of this work where we have studied point defects properties in f.c.c. metals lead us to suggest a more convincing interpretation of X-ray scattering and elastic relation measurements concerning interstitials in Al and Cu, and a new interpretation for X-ray scattering measurements concerning di-interstitials in Al. In the second part, devoted to h.c.p. metals we are brought to propose for each studied metal the interstitial configurations which yield the best agreement with experimental results. The third part, devoted to the study of point defects in alkalin b.c.c. metals lead us to interpret self-diffusion in these metals with the assumption of a simultaneous contribution of monovacancies, divacancies and interstitials [fr

  15. Theoretical and experimental studies of elementary physics

    International Nuclear Information System (INIS)

    Bodek, A.; Ferbel, T.; Melissinos, A.C.; Slattery, P.; Tipton, P.; Das, A.; Hagen, C.R.; Rajeev, S.G.; Okubo, S.; Orr, L.

    1993-01-01

    The various components of the high-energy physics research program at the University of Rochester are presented. (I)Fixed-target experimentation at FNAL includes studies of direct photon production by p and π on H, Be, and Cu, and hybrid mesons and other physics issues in Coulomb excitation at high energies. (II)The status of the GEM (Gammas, Electrons, and Muons) Experiment at the SSC is given. (III)The D-Zero experiment at FNAL is reviewed. (IV)Deep inelastic lepton--nucleon scattering experiments are summarized: electron scattering experiments at SLAC, FNAL neutrino quad triplet runs, FNAL neutrino sign selected experiments, and SDC cosmic ray test and test beam calibration. (V)Studies of nonlinear QED at SLAC concentrated on a study of QED at critical field strength in intense laser--high-energy electron collisions. (VI)Development work on the Collider Detector at Fermilab (CDF) emphasized the CDF silicon vertex detector, the end plug calorimeter, and the SDC tile/fiber calorimetry. (VII)The theoretical physics effort is sketched

  16. The role of outside-school factors in science education: a two-stage theoretical model linking Bourdieu and Sen, with a case study

    Science.gov (United States)

    Gokpinar, Tuba; Reiss, Michael

    2016-05-01

    The literature in science education highlights the potentially significant role of outside-school factors such as parents, cultural contexts and role models in students' formation of science attitudes and aspirations, and their attainment in science classes. In this paper, building on and linking Bourdieu's key concepts of habitus, cultural and social capital, and field with Sen's capability approach, we develop a model of students' science-related capability development. Our model proposes that the role of outside-school factors is twofold, first, in providing an initial set of science-related resources (i.e. habitus, cultural and social capital), and then in conversion of these resources to science-related capabilities. The model also highlights the distinction between science-related functionings (outcomes achieved by individuals) and science-related capabilities (ability to achieve desired functionings), and argues that it is necessary to consider science-related capability development in evaluating the effectiveness of science education. We then test our theoretical model with an account of three Turkish immigrant students' science-related capabilities and the role of outside-school factors in forming and extending these capabilities. We use student and parent interviews, student questionnaires and in-class observations to provide an analysis of how outside-school factors influence these students' attitudes, aspirations and attainment in science.

  17. Theoretical and observational studies of stellar activity

    International Nuclear Information System (INIS)

    Schmitt, J.H.M.M.

    1984-01-01

    In the theoretical part of this thesis, doubly-diffusive MHD instabilities are studied as a means of breaking up a diffuse magnetic field at the bottom of the solar convection zone. The analysis is linear and local, and assumes short meridional wavelengths; the effects of rotation and diffusion of vorticity, magnetic fields and heat are included. Results show that the instability depends sensitively on the temperature stratification, but rather insensitively on the assumed magnetic field configuration; instability time scales considerably less than the solar cycle period can be easily obtained. In the observational part of the thesis, results are reported of a survey of the x-ray emission of stars with shallow connection zones to study the onset of convection and dynamo activity along the main sequence. Complications arising from stellar multiplicity are discussed extensively; it is demonstrated that binaries have statistically higher x-ray luminosities; and it is shown that physical parameters can only be deduced from single stars. It is further shown that the x-ray luminosities of stars with spectral type in the color range 0.1 less than or equal to B. V less than or equal to 0.5 increase rapidly, whereas stars with B. V approx. 0.0 appear to have no intrinsic x-ray emission at presently detectable levels

  18. Theoretical and experimental study of thermoacoustic engines

    Science.gov (United States)

    Raspet, Richard; Bass, Henry E.; Arnott, W. P.

    1992-12-01

    A three year study of thermoacoustic engines operating as prime movers and refrigerators was completed. The major thrust of this effort was the use and theoretical description of ceramic honeycomb structures as the active element in thermoacoustic engines. An air-filled demonstration prime mover was constructed and demonstrated at Acoustical Society of America and IEE meetings. A helium-filled test prime mover was designed and built an is being employed in studies of the threshold of oscillation as a function of temperature difference and pressure. In addition, acoustically based theories of the thermoacoustic engine have been developed and tested for a parallel plate stack at the Naval Postgraduate School and for a honeycomb stack at the University of Mississippi. Most of this work is described in detail in the attached publications. In this report we will give an overview of the research completed to date and its relationship to work performed at the Naval Postgraduate School and to future work at the University of Mississippi.

  19. Studies In Theoretical High Energy Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Keung, Wai Yee [Univ. of Illinois, Chicago, IL (United States)

    2017-07-01

    This is a final technical report for grant no. DE-SC0007948 describing research activities in theoretical high energy physics at University of Illinois at Chicago for the whole grant period from July 1, 2012 to March 31, 2017.

  20. Unpacking Teacher-Researcher Collaboration with Three Theoretical Frameworks: A Case of Expansive Learning Activity?

    Science.gov (United States)

    Gade, Sharada

    2015-01-01

    Long association with a mathematics teacher at a Grade 4-6 school in Sweden, is basis for reporting a case of teacher-researcher collaboration. Three theoretical frameworks used to study its development over time are relational knowing, relational agency and cogenerative dialogue. While relational knowing uses narrative perspectives to explore the…

  1. Barriers and facilitators to healthcare professional behaviour change in clinical trials using the Theoretical Domains Framework: a case study of a trial of individualized temperature-reduced haemodialysis.

    Science.gov (United States)

    Presseau, Justin; Mutsaers, Brittany; Al-Jaishi, Ahmed A; Squires, Janet; McIntyre, Christopher W; Garg, Amit X; Sood, Manish M; Grimshaw, Jeremy M

    2017-05-22

    Implementing the treatment arm of a clinical trial often requires changes to healthcare practices. Barriers to such changes may undermine the delivery of the treatment making it more likely that the trial will demonstrate no treatment effect. The 'Major outcomes with personalized dialysate temperature' (MyTEMP) is a cluster-randomised trial to be conducted in 84 haemodialysis centres across Ontario, Canada to investigate whether there is a difference in major outcomes with an individualized dialysis temperature (IDT) of 0.5 °C below a patient's body temperature measured at the beginning of each haemodialysis session, compared to a standard dialysis temperature of 36.5 °C. To inform how to deploy the IDT across many haemodialysis centres, we assessed haemodialysis physicians' and nurses' perceived barriers and enablers to IDT use. We developed two topic guides using the Theoretical Domains Framework (TDF) to assess perceived barriers and enablers to IDT ordering and IDT setting (physician and nurse behaviours, respectively). We recruited a purposive sample of haemodialysis physicians and nurses from across Ontario and conducted in-person or telephone interviews. We used directed content analysis to double-code transcribed utterances into TDF domains, and inductive thematic analysis to develop themes. We interviewed nine physicians and nine nurses from 11 Ontario haemodialysis centres. We identified seven themes of potential barriers and facilitators to implementing IDTs: (1) awareness of clinical guidelines and how IDT fits with local policies (knowledge; goals), (2) benefits and motivation to use IDT (beliefs about consequences; optimism; reinforcement; intention; goals), (3) alignment of IDTs with usual practice and roles (social/professional role and identity; nature of the behaviour; beliefs about capabilities), (4) thermometer availability/accuracy and dialysis machine characteristics (environmental context and resources), (5) impact on workload (beliefs

  2. Theoretical Foundations of Study of Cartography

    Science.gov (United States)

    Talhofer, Václav; Hošková-Mayerová, Šárka

    2018-05-01

    Cartography and geoinformatics are technical-based fields which deal with modelling and visualization of landscape in the form of a map. The theoretical foundation is necessary to obtain during study of cartography and geoinformatics based mainly on mathematics. For the given subjects, mathematics is necessary for understanding of many procedures that are connected to modelling of the Earth as a celestial body, to ways of its projection into a plane, to methods and procedures of modelling of landscape and phenomena in society and visualization of these models in the form of electronic as well as classic paper maps. Not only general mathematics, but also its extension of differential geometry of curves and surfaces, ways of approximation of lines and surfaces of functional surfaces, mathematical statistics and multi-criterial analyses seem to be suitable and necessary. Underestimation of the significance of mathematical education in cartography and geoinformatics is inappropriate and lowers competence of cartographers and professionals in geographic information science and technology to solve problems.

  3. Fuzzy-Set Case Studies

    Science.gov (United States)

    Mikkelsen, Kim Sass

    2017-01-01

    Contemporary case studies rely on verbal arguments and set theory to build or evaluate theoretical claims. While existing procedures excel in the use of qualitative information (information about kind), they ignore quantitative information (information about degree) at central points of the analysis. Effectively, contemporary case studies rely on…

  4. case study

    African Journals Online (AJOL)

    Elton

    particularly in patients who commence ART with low CD4 counts and established opportunistic infections. IRIS results from a pathological inflammatory response to pre-existing infective, host or other antigens, alive or dead, causing clinical deterioration in HIV-infected patients after initiating ART.1 A case definition for IRIS ...

  5. CASE STUDY

    African Journals Online (AJOL)

    2010-09-01

    Sep 1, 2010 ... of the two diseases surgery can be successful, recovery can be similar to that .... lymphocytes predominated in 68% of cases, and that there was an .... using ferritin is the fact that it acts as an acute-phase reactant and will be ...

  6. Sibutramine characterization and solubility, a theoretical study

    Science.gov (United States)

    Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

    2013-04-01

    Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

  7. Theoretical studies of binaries in astrophysics

    Science.gov (United States)

    Dischler, Johann Sebastian

    This thesis introduces and summarizes four papers dealing with computer simulations of astrophysical processes involving binaries. The first part gives the rational and theoretical background to these papers. In paper I and II a statistical approach to studying eclipsing binaries is described. By using population synthesis models for binaries the probabilities for eclipses are calculated for different luminosity classes of binaries. These are compared with Hipparcos data and they agree well if one uses a standard input distribution for the orbit sizes. If one uses a random pairing model, where both companions are independently picked from an IMF, one finds too feclipsing binaries by an order of magnitude. In paper III we investigate a possible scenario for the origin of the stars observed close to the centre of our galaxy, called S stars. We propose that a cluster falls radially cowards the central black hole. The binaries within the cluster can then, if they have small impact parameters, be broken up by the black hole's tidal held and one of the components of the binary will be captured by the black hole. Paper IV investigates how the onset of mass transfer in eccentric binaries depends on the eccentricity. To do this we have developed a new two-phase SPH scheme where very light particles are at tire outer edge of our simulated star. This enables us to get a much better resolution of the very small mass that is transferred in close binaries. Our simulations show that the minimum required distance between the stars to have mass transfer decreases with the eccentricity.

  8. Computational and theoretical studies of globular proteins

    Science.gov (United States)

    Pagan, Daniel L.

    Protein crystallization is often achieved in experiment through a trial and error approach. To date, there exists a dearth of theoretical understanding of the initial conditions necessary to promote crystallization. While a better understanding of crystallization will help to create good crystals suitable for structure analysis, it will also allow us to prevent the onset of certain diseases. The core of this thesis is to model and, ultimately, understand the phase behavior of protein particles in solution. Toward this goal, we calculate the fluid-fluid coexistence curve in the vicinity of the metastable critical point of the modified Lennard-Jones potential, where it has been shown that nucleation is increased by many orders of magnitude. We use finite-size scaling techniques and grand canonical Monte Carlo simulation methods. This has allowed us to pinpoint the critical point and subcritical region with high accuracy in spite of the critical fluctuations that hinder sampling using other Monte Carlo techniques. We also attempt to model the phase behavior of the gamma-crystallins, mutations of which have been linked to genetic cataracts. The complete phase behavior of the square well potential at the ranges of attraction lambda = 1.15 and lambda = 1.25 is calculated and compared with that of the gammaII-crystallin. The role of solvent is also important in the crystallization process and affects the phase behavior of proteins in solution. We study a model that accounts for the contribution of the solvent free-energy to the free-energy of globular proteins. This model allows us to model phase behavior that includes solvent.

  9. Theoretical Studies of Nanoclusters (Briefing Charts)

    Science.gov (United States)

    2015-07-23

    nanoclusters. However, scanning transmission electron microscopy ( STEM ) measures show cluster inversion occurred to produce MgyCux(!) a) copper atoms b...methane (née CLL -1) as a potential explosive ingredient: a theoretical study”, Propellants, Explosives, Pyrotechnics 38, 9-13 (2013). Jesus Paulo L

  10. Theoretical Studies in Elementary Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Collins, John C.; Roiban, Radu S

    2013-04-01

    This final report summarizes work at Penn State University from June 1, 1990 to April 30, 2012. The work was in theoretical elementary particle physics. Many new results in perturbative QCD, in string theory, and in related areas were obtained, with a substantial impact on the experimental program.

  11. Case Study: Testing with Case Studies

    Science.gov (United States)

    Herreid, Clyde Freeman

    2015-01-01

    This column provides original articles on innovations in case study teaching, assessment of the method, as well as case studies with teaching notes. This month's issue discusses using case studies to test for knowledge or lessons learned.

  12. Theoretical studies of controlled fusion: Final report

    International Nuclear Information System (INIS)

    Krall, N.A.

    1987-01-01

    This report summarizes the results of a study of low frequency stability in the Field Reversed Configuration (FRC), with emphasis on the transport resulting from this stability behavior. Anomalous transport plays an obvious role in the confinement physics of the Field Reversed Configuration. Other anomalies are also observed, including an apparent absence of MHD instability and, in some cases, of lower-hybrid-drift instability. In current FRC experiments at LANL and Spectra Technology, particle, energy, and magnetic flux loss are observed to differ from classical prediction, both in size and in scaling. Early models proposed to explain that transport properties were based on anomalous radial loss of plasma particles in the vicinity of the separatrix between closed and open field lines produced by lower-hybrid instabilities. Our present work has shown that low frequency drift waves were also unstable in FRC, and produce energy and flux loss consistent with observation. 11 refs., 5 figs., 2 tabs

  13. A Theoretical Study on Quantitative Prediction and Evaluation of Thermal Residual Stresses in Metal Matrix Composite (Case 1 : Two-Dimensional In-Plane Fiber Distribution)

    International Nuclear Information System (INIS)

    Lee, Joon Hyun; Son, Bong Jin

    1997-01-01

    Although discontinuously reinforced metal matrix composite(MMC) is one of the most promising materials for applications of aerospace, automotive industries, the thermal residual stresses developed in the MMC due to the mismatch in coefficients of thermal expansion between the matrix and the fiber under a temperature change has been pointed out as one of the serious problem in practical applications. There are very limited nondestructive techniques to measure the residual stress of composite materials. However, many difficulties have been reported in their applications. Therefore it is important to establish analytical model to evaluate the thermal residual stress of MMC for practical engineering application. In this study, an elastic model is developed to predict the average thermal residual stresses in the matrix and fiber of a misoriented short fiber composite. The thermal residual stresses are induced by the mismatch in the coefficient of the thermal expansion of the matrix and fiber when the composite is subjected to a uniform temperature change. The model considers two-dimensional in-plane fiber misorientation. The analytical formulation of the model is based on Eshelby's equivalent inclusion method and is unique in that it is able to account for interactions among fibers. This model is more general than past models to investigate the effect of parameters which might influence thermal residual stress in composites. The present model is to investigate the effects of fiber volume fraction, distribution type, distribution cut-off angle, and aspect ratio on thermal residual stress for in-plane fiber misorientation. Fiber volume fraction, aspect ratio, and distribution cut-off angle are shown to have more significant effects on the magnitude of the thermal residual stresses than fiber distribution type for in-plane misorientation

  14. Theoretical studies in elementary particle physics

    International Nuclear Information System (INIS)

    Collins, J.

    1994-01-01

    This is a report on research conducted at Penn State University under grant number DE-FG02-90ER-40577, from November 1992 to present. The author is a member of the CTEQ collaboration (Coordinated Theoretical and Experimental Project on Quantitative QCD). Some of the work in CTEQ is described in this report. Topics which the authors work has touched include: polarized hard scattering; hard diffraction; small x and perturbative pomeron physics; gauge-invariant operators; fundamental QCD; heavy quarks; instantons and deep inelastic scattering; non-perturbative corrections to τ decay

  15. Studies in theoretical high energy particle physics

    International Nuclear Information System (INIS)

    Aratyn, H.; Brekke, L.; Keung, Wai-Yee; Sukhatme, U.

    1993-01-01

    Theoretical work on the following topics is briefly summarized: symmetry structure of conformal affine Toda model and KP hierarchy; solitons in the affine Toda and conformal affine Toda models; classical r-matrices and Poisson bracket structures on infinite-dimensional groups; R-matrix formulation of KP hierarchies and their gauge equivalence; statistics of particles and solitons; charge quantization in the presence of an Alice string; knotting and linking of nonabelian flux; electric dipole moments; neutrino physics in gauge theories; CP violation in the high energy colliders; supersymmetric quantum mechanics; parton structure functions in nuclei; dual parton model. 38 refs

  16. GLOBAL SOURCING: A THEORETICAL STUDY ON TURKEY

    Directory of Open Access Journals (Sweden)

    Aytac GOKMEN

    2010-07-01

    Full Text Available Global sourcing is to source from the global market for goods and services across national boundaries in order to take advantage of the global efficiencies in the delivery of a product or service. Such efficiencies are consists of low cost skilled labor, low cost raw materials and other economic factors like tax breaks and deductions as well as low trade tariffs. When we assess the case regarding to Turkey, global sourcing is an effective device for some firms. The domestic firms in Turkey at various industries are inclined to global source finished or intermediate goods from the world markets, finish the production process in Turkey and export. Eventually, on the one hand the export volume of Turkey increases, but on the other hand the import of a considerable volume of finished or intermediate goods bring about a negative trade balance and loss of jobs in Turkey. Therefore, the objective of this study is to assess the concept of global sourcing transactions on Turkey resting on comprehensive publications.

  17. Theoretical studies of Anderson impurity models

    International Nuclear Information System (INIS)

    Glossop, M.T.

    2000-01-01

    A Local Moment Approach (LMA) is developed for single-particle excitations of a symmetric single impurity Anderson model (SIAM) with a soft-gap hybridization vanishing at the Fermi level, Δ I ∝ vertical bar W vertical bar r with r > 0, and for the generic asymmetric case of the 'normal' (r = 0) SIAM. In all cases we work within a two-self-energy description with local moments introduced explicitly from the outset, and in which single-particle excitations are coupled dynamically to low-energy transverse spin fluctuations. For the soft-gap symmetric SIAM, the resultant theory is applicable on all energy scales, and captures both the spin-fluctuation regime of strong coupling (large-U), as well as the weak coupling regime where it is perturbatively exact for those r-domains in which perturbation theory in U is non-singular. While the primary emphasis is on single-particle dynamics, the quantum phase transition between strong coupling (SC) and local moment (LM) phases can also be addressed directly; for the spin-fluctuation regime in particular a number of asymptotically exact results are thereby obtained, notably for the behaviour of the critical U c (r) separating SC/LM states and the Kondo scale w m (r) characteristic of the SC phase. Results for both single-particle spectra and SG/LM phase boundaries are found to agree well with recent numerical renormalization group (NRG) studies; and a number of further testable predictions are made. Single-particle spectra are examined systematically for both SC and LM states; in particular, for all 0 ≤ r 0 SC phase which, in agreement with conclusions drawn from recent NRG work, may be viewed as a non-trivial but natural generalization of Fermi liquid physics. We also reinvestigate the problem via the NRG in light of the predictions arising from the LMA: all are borne out and excellent agreement is found. For the asymmetric single impurity Anderson model (ASIAM) we establish general conditions which must be satisfied

  18. Experimental and theoretical study of reflux condensation

    Energy Technology Data Exchange (ETDEWEB)

    Bakke, Knut

    1997-12-31

    This thesis studies the separation of gas mixtures in a reflux condenser. also called a dephlegmator. Reflux condensation is separation of a gas mixture, in reflux flow with condensing liquid, under continuous heat removal. A numerical model of a dephlegmator for binary mixtures was developed. The model may readily be extended to multi-component mixtures, as the solution method is based on a matrix solver. Separation of a binary mixture in a reflux condenser test rig is demonstrated. The test facility contains a single-tube test section that was designed and built as part of the project. Test mixtures of propane and n-butane were used, and a total of 15 experiments are reported. Limited degree of separation was achieved due to limited heat transfer area and narrow boiling point range of the test mixture. The numerical model reproduces the experimental data within reasonable accuracy. Deviation between calculated and measured properties is less than 6% of the measured temperature and less than 5% of the measured flow rate. The model is based on mechanistic models of physical processes and is not calibrated or tuned to fit the experimental data. The numerical model is applied to a number of separation processes. These case studies show that the required heat transfer area increases rapidly with increments in top product composition (light component). Flooding limits the amount of reflux liquid. The dephlegmator is suitable for separation of feed mixtures that are rich in light components. The gliding temperature in the dephlegmation process enables utilization of top product as refrigerant, with subsequent energy saving as a result. 61 refs., 50 figs., 34 tabs.

  19. Theoretical studies of solar pumped lasers

    Science.gov (United States)

    Harries, Wynford L.

    1990-01-01

    One concept for collecting solar energy is to use large solar collectors and then use lasers as energy converters whose output beams act as transmission lines to deliver the energy to a destination. The efficiency of the process would be improved if the conversion could be done directly using solar pumped lasers, and the possibility of making such lasers is studied. There are many applications for such lasers, and these are examined. By including the applications first, the requirements for the lasers will be more evident. They are especially applicable to the Space program, and include cases where no other methods of delivering power seem possible. Using the lasers for conveying information and surveillance is also discussed. Many difficulties confront the designer of an efficient system for power conversion. These involve the nature of the solar spectrum, the method of absorbing the energy, the transfer of power into laser beams, and finally, the far field patterns of the beams. The requirements of the lasers are discussed. Specific laser configurations are discussed. The thrust is into gas laser systems, because for space applications, the laser could be large, and also the medium would be uniform and not subject to thermal stresses. Dye and solid lasers are treated briefly. For gas lasers, a chart of the various possibilities is shown, and the various families of gas lasers divided according to the mechanisms of absorbing solar radiation and of lasing. Several specific models are analyzed and evaluated. Overall conclusions for the program are summarized, and the performances of the lasers related to the requirements of various applications.

  20. Solar pond conception - experimental and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Kurt, Huseyin [Zonguldak Karaelmas Univ., Technical Education Faculty, Karabuk (Turkey); Halici, Fethi [Sakarya Univ., Mechanical Engineering Dept., Adapazari (Turkey); Binark, A. Korhan [Marmara Univ., Technical Education Faculty, Istanbul (Turkey)

    2000-07-01

    A one dimensional transient mathematical model for predicting the thermal performance of the salt gradient solar pond is developed and presented. In this paper, the natural solar ponds and different artificial solar pond systems found in the literature are introduced. Necessary modifications are made on the experimental stand located in Istanbul Technical University, the experimental stand is introduced and natural phenomena produced in the pond by the different solar pond variations under natural conditions are observed. In the theoretical work based on a one dimensional unsteady state heat conduction model with internal heat generation, the energy and mass balance equations for the upper convective zone, the non-convective zone and the lower convective zone, all of which form the solar pond, are written in terms of differential equations. These equations are solved analytically and numerically. The results obtained from the analysis are compared with the experimental results. The temperature and the concentration profiles are separately presented in the figures. (Author)

  1. Studies in Theoretical and Applied Statistics

    CERN Document Server

    Pratesi, Monica; Ruiz-Gazen, Anne

    2018-01-01

    This book includes a wide selection of the papers presented at the 48th Scientific Meeting of the Italian Statistical Society (SIS2016), held in Salerno on 8-10 June 2016. Covering a wide variety of topics ranging from modern data sources and survey design issues to measuring sustainable development, it provides a comprehensive overview of the current Italian scientific research in the fields of open data and big data in public administration and official statistics, survey sampling, ordinal and symbolic data, statistical models and methods for network data, time series forecasting, spatial analysis, environmental statistics, economic and financial data analysis, statistics in the education system, and sustainable development. Intended for researchers interested in theoretical and empirical issues, this volume provides interesting starting points for further research.

  2. Tertiary Overschooling in Nigeria: Theoretical Perspectives and Cases

    Science.gov (United States)

    Etuk, Grace Koko; Akpan, Eno Gabriel; Etuk, Etuk Nssien

    2012-01-01

    This paper views overschooling as conditions whereby people occupy job positions which are not optimal for their qualifications. The theoretical backings for the paper are the Human Capital, the equity and the two-factor theories of motivation and job satisfaction. Antecedents to overschooling which are mentioned include educational emphasis, the…

  3. Notes on the Altazor case (preceded by a theoretical drifting

    Directory of Open Access Journals (Sweden)

    Daniel Glaydson Ribeiro

    2012-06-01

    Full Text Available Precede by a brief theoretical drifting about the great poet and the conditions of its appearance (mythic and/or mythological - and also a differential hypothesis about the lyric and the epic -, this is an essay engaged in comprehending the narrative entitled Altazor, eighty years after its publication.

  4. Theoretical Semi-Empirical AM1 studies of Schiff Bases

    International Nuclear Information System (INIS)

    Arora, K.; Burman, K.

    2005-01-01

    The present communication reports the theoretical semi-empirical studies of schiff bases of 2-amino pyridine along with their comparison with their parent compounds. Theoretical studies reveal that it is the azomethine group, in the schiff bases under study, that acts as site for coordination to metals as it is reported by many coordination chemists. (author)

  5. Theoretical Studies in Natural Language Understanding.

    Science.gov (United States)

    1980-05-01

    concepts in the taxonomy (e.g., "if you eat this, you will get sick" or "if you eat this it will satisfy your hunger") . The two most important aspects... eating meat, etc., then in almost all such cases one can imagine (or actually encounter) entities to which the term should apply, but which fail to...Philosophical Essays on Mind and Psychology, Bradford Books, 1978. Frege, G. 1892. " Uber Sinn und Bedeutung". Zeitschr. f. Philosophie und philosoph. Kritik

  6. Theoretical & Experimental Studies of Elementary Particles

    Energy Technology Data Exchange (ETDEWEB)

    McFarland, Kevin [Univ. of Rochester, NY (United States)

    2012-10-04

    Abstract High energy physics has been one of the signature research programs at the University of Rochester for over 60 years. The group has made leading contributions to experimental discoveries at accelerators and in cosmic rays and has played major roles in developing the theoretical framework that gives us our ``standard model'' of fundamental interactions today. This award from the Department of Energy funded a major portion of that research for more than 20 years. During this time, highlights of the supported work included the discovery of the top quark at the Fermilab Tevatron, the completion of a broad program of physics measurements that verified the electroweak unified theory, the measurement of three generations of neutrino flavor oscillations, and the first observation of a ``Higgs like'' boson at the Large Hadron Collider. The work has resulted in more than 2000 publications over the period of the grant. The principal investigators supported on this grant have been recognized as leaders in the field of elementary particle physics by their peers through numerous awards and leadership positions. Most notable among them is the APS W.K.H. Panofsky Prize awarded to Arie Bodek in 2004, the J.J. Sakurai Prizes awarded to Susumu Okubo and C. Richard Hagen in 2005 and 2010, respectively, the Wigner medal awarded to Susumu Okubo in 2006, and five principal investigators (Das, Demina, McFarland, Orr, Tipton) who received Department of Energy Outstanding Junior Investigator awards during the period of this grant. The University of Rochester Department of Physics and Astronomy, which houses the research group, provides primary salary support for the faculty and has waived most tuition costs for graduate students during the period of this grant. The group also benefits significantly from technical support and infrastructure available at the University which supports the work. The research work of the group has provided educational opportunities

  7. Theoretical Studies of Hydrogen Storage Alloys.

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Hannes

    2012-03-22

    Theoretical calculations were carried out to search for lightweight alloys that can be used to reversibly store hydrogen in mobile applications, such as automobiles. Our primary focus was on magnesium based alloys. While MgH{sub 2} is in many respects a promising hydrogen storage material, there are two serious problems which need to be solved in order to make it useful: (i) the binding energy of the hydrogen atoms in the hydride is too large, causing the release temperature to be too high, and (ii) the diffusion of hydrogen through the hydride is so slow that loading of hydrogen into the metal takes much too long. In the first year of the project, we found that the addition of ca. 15% of aluminum decreases the binding energy to the hydrogen to the target value of 0.25 eV which corresponds to release of 1 bar hydrogen gas at 100 degrees C. Also, the addition of ca. 15% of transition metal atoms, such as Ti or V, reduces the formation energy of interstitial H-atoms making the diffusion of H-atoms through the hydride more than ten orders of magnitude faster at room temperature. In the second year of the project, several calculations of alloys of magnesium with various other transition metals were carried out and systematic trends in stability, hydrogen binding energy and diffusivity established. Some calculations of ternary alloys and their hydrides were also carried out, for example of Mg{sub 6}AlTiH{sub 16}. It was found that the binding energy reduction due to the addition of aluminum and increased diffusivity due to the addition of a transition metal are both effective at the same time. This material would in principle work well for hydrogen storage but it is, unfortunately, unstable with respect to phase separation. A search was made for a ternary alloy of this type where both the alloy and the corresponding hydride are stable. Promising results were obtained by including Zn in the alloy.

  8. CASE STUDY CRITIQUE; UPPER CLINCH CASE STUDY

    Science.gov (United States)

    Case study critique: Upper Clinch case study (from Research on Methods for Integrating Ecological Economics and Ecological Risk Assessment: A Trade-off Weighted Index Approach to Integrating Economics and Ecological Risk Assessment). This critique answers the questions: 1) does ...

  9. Theoretical study of asymmetric super-rotors: Alignment and orientation

    Science.gov (United States)

    Omiste, Juan J.

    2018-02-01

    We report a theoretical study of the optical centrifuge acceleration of an asymmetric top molecule interacting with an electric static field by solving the time-dependent Schrödinger equation in the rigid rotor approximation. A detailed analysis of the mixing of the angular momentum in both the molecular and the laboratory fixed frames allows us to deepen the understanding of the main features of the acceleration process, for instance, the effective angular frequency of the molecule at the end of the pulse. For the case of the SO2 molecular super-rotor, we show numerically that it rotates around one internal axis and that its dynamics is confined to the plane defined by the polarization axis of the laser, in agreement with experimental findings. Furthermore, we consider the orientation patterns induced by the dc field, showing the characteristics of their structure as a function of the strength of the static field and the initial configuration of the fields.

  10. Theoretical studies of controlled fusion. Final report

    International Nuclear Information System (INIS)

    Krall, N.A.

    1986-01-01

    Transport in FRC was studied analytically and numerically. The physics considered included lower-hybrid-drift turbulence, rapid convection along closed magnetic field lines, nonadiabaticity, and large particle orbits. The study also extended conventional modeling procedures by developing nonlocal models of stability and transport and determined the relation between such models and the more widely used local models

  11. The reflexive case study method

    DEFF Research Database (Denmark)

    Rittenhofer, Iris

    2015-01-01

    This paper extends the international business research on small to medium-sized enterprises (SME) at the nexus of globalization. Based on a conceptual synthesis across disciplines and theoretical perspectives, it offers management research a reflexive method for case study research of postnational...

  12. Theoretical studies of controlled fusion: Final report

    International Nuclear Information System (INIS)

    Krall, N.A.

    1987-01-01

    This report summarizes the results of a study of low frequency stability in the Field Reversed Configuration (FRC), with emphasis on the transport resulting from this stability behavior. 11 refs., 5 figs., 2 tabs

  13. Theoretical Studies of Small-System Thermodynamics in Energetic Materials

    Science.gov (United States)

    2016-01-06

    SECURITY CLASSIFICATION OF: This is a comprehensive theoretical research program to investigate the fundamental principles of small-system thermodynamics ...a.k.a. nanothermodynamics). The proposed work is motivated by our desire to better understand the fundamental dynamics and thermodynamics of...for Public Release; Distribution Unlimited Final Report: Theoretical Studies of Small-System Thermodynamics in Energetic Materials The views, opinions

  14. Global Leadership Study: A Theoretical Framework

    Science.gov (United States)

    Perkins, Anne W.

    2009-01-01

    Traditional leadership theory and research courses do not adequately prepare students for cross-cultural leadership. This article notes six premises of Western theories and demonstrates the limitations of these premises in non-Western settings. A framework for the study of cross-cultural leadership, The Global Leadership-Learning Pyramid, is…

  15. Theoretical and experimental studies of elementary particles

    International Nuclear Information System (INIS)

    Bodek, A.; Ferbel, T.; Melissinos, A.C.; Olsen, S.L.; Slattery, P.; Tipton, P.; Das, A.; Hagen, C.R.; Rajeev, S.G.; Okubo, S.

    1991-01-01

    This report discusses: Fixed target experimentation at Fermilab; the D-zero collider experiment at Fermilab; deep inelastic lepton nucleon scattering; non-accelerator experiments and non-linear QED; the AMY experiment at TRISTAN and other activities at KEK; the collider detector at Fermilab; laser switched linac; preparations for experiments at the SSC; search for massive stable particles; and the Advanced Study Institute on techniques and concepts of high energy physics

  16. Fragmentation of atomic clusters: A theoretical study

    International Nuclear Information System (INIS)

    Lopez, M.J.; Jellinek, J.

    1994-01-01

    Collisionless fragmentation of nonrotating model n-atom metal clusters (n=12, 13, and 14) is studied using isoergic molecular-dynamics simulations. Minimum-energy paths for fragmentation are mapped out as functions of the distance between the centers of mass of the fragments. These paths provide information on the fragmentation energies for the different fragmentation channels. Fragmentation patterns (distributions of the fragmentation channel probabilities) and global and channel-specific fragmentation rate constants are computed and analyzed as functions of the internal energy and of the size of the clusters. The trends derived from the dynamics are compared with those obtained using the RRK and TST statistical approaches. The dynamics of the fragmentation process is analyzed in terms of characteristic quantities such as the distance between the centers of mass of the fragments, their relative translational energy, and their interaction energy, all considered as functions of time

  17. A theoretical study of hydrodynamic cavitation.

    Science.gov (United States)

    Arrojo, S; Benito, Y

    2008-03-01

    The optimization of hydrodynamic cavitation as an AOP requires identifying the key parameters and studying their effects on the process. Specific simulations of hydrodynamic bubbles reveal that time scales play a major role on the process. Rarefaction/compression periods generate a number of opposing effects which have demonstrated to be quantitatively different from those found in ultrasonic cavitation. Hydrodynamic cavitation can be upscaled and offers an energy efficient way of generating cavitation. On the other hand, the large characteristic time scales hinder bubble collapse and generate a low number of cavitation cycles per unit time. By controlling the pressure pulse through a flexible cavitation chamber design these limitations can be partially compensated. The chemical processes promoted by this technique are also different from those found in ultrasonic cavitation. Properties such as volatility or hydrophobicity determine the potential applicability of HC and therefore have to be taken into account.

  18. Prompt radiation activation analysis, (1) Theoretical study

    International Nuclear Information System (INIS)

    EL Barouni, A. M.; Araddad, S. Y.; Mosbah, D. S.; Elfakhri, S. M.; Rateb, J. M.; Benghzail, M. A.

    2004-01-01

    The measurement of the prompt γ following neutron capture in the reaction has been extensively developed. In this method the gamma-ray intensity is depended only upon the radiative capture cross-section and not upon the half-life of the product nucleus. The prompt gamma-ray activation analysis method stems from the radiative capture process which results in the decay of the compound nucleus by the emission of characteristic gamma radiation, either as a single photon with kinetic energy equal to the excitation energy less the recoil energy or, more likely, by a cascade of two or more photons with the same energy. The equations and the computer program required to calculate the yield, the intensity and the K χ emission probability per disintegration, are given in this study.(author)

  19. Theoretical study of fission dynamics with muons

    International Nuclear Information System (INIS)

    Oberacker, V.E.; Umar, A.S.; Bottcher, C.; Strayer, M.R.; Maruhn, J.A.; Frankfurt Univ.

    1992-01-01

    Following muon capture by actinide atoms, some of the inner shell muonic transitions proceed by inverse internal conversion, i.e. the excitation energy of the muonic atom is transferred to the nucleus. In particular, the muonic E2:(3d→1s) transition energy is close to the peak of the isoscalar giant quadrupole resonance in actinide nuclei which exhibits a large fission width. Prompt fission in the presence of a bound muon allows us to study the dynamics of large-amplitude collective motion. We solve the time-dependent Dirac equation for the muonic spinor wave function in the Coulomb field of the fissioning nucleus on a 3-dimensional lattice and demonstrate that the muon attachment probability to the light fission fragment is a measure of the nuclear energy dissipation between the outer fission barrier and the scission point

  20. Theoretical studies of homogeneous catalysts mimicking nitrogenase.

    Science.gov (United States)

    Sgrignani, Jacopo; Franco, Duvan; Magistrato, Alessandra

    2011-01-10

    The conversion of molecular nitrogen to ammonia is a key biological and chemical process and represents one of the most challenging topics in chemistry and biology. In Nature the Mo-containing nitrogenase enzymes perform nitrogen 'fixation' via an iron molybdenum cofactor (FeMo-co) under ambient conditions. In contrast, industrially, the Haber-Bosch process reduces molecular nitrogen and hydrogen to ammonia with a heterogeneous iron catalyst under drastic conditions of temperature and pressure. This process accounts for the production of millions of tons of nitrogen compounds used for agricultural and industrial purposes, but the high temperature and pressure required result in a large energy loss, leading to several economic and environmental issues. During the last 40 years many attempts have been made to synthesize simple homogeneous catalysts that can activate dinitrogen under the same mild conditions of the nitrogenase enzymes. Several compounds, almost all containing transition metals, have been shown to bind and activate N₂ to various degrees. However, to date Mo(N₂)(HIPTN)₃N with (HIPTN)₃N= hexaisopropyl-terphenyl-triamidoamine is the only compound performing this process catalytically. In this review we describe how Density Functional Theory calculations have been of help in elucidating the reaction mechanisms of the inorganic compounds that activate or fix N₂. These studies provided important insights that rationalize and complement the experimental findings about the reaction mechanisms of known catalysts, predicting the reactivity of new potential catalysts and helping in tailoring new efficient catalytic compounds.

  1. Theoretical Studies of Homogeneous Catalysts Mimicking Nitrogenase

    Directory of Open Access Journals (Sweden)

    Alessandra Magistrato

    2011-01-01

    Full Text Available The conversion of molecular nitrogen to ammonia is a key biological and chemical process and represents one of the most challenging topics in chemistry and biology. In Nature the Mo-containing nitrogenase enzymes perform nitrogen ‘fixation’ via an iron molybdenum cofactor (FeMo-co under ambient conditions. In contrast, industrially, the Haber-Bosch process reduces molecular nitrogen and hydrogen to ammonia with a heterogeneous iron catalyst under drastic conditions of temperature and pressure. This process accounts for the production of millions of tons of nitrogen compounds used for agricultural and industrial purposes, but the high temperature and pressure required result in a large energy loss, leading to several economic and environmental issues. During the last 40 years many attempts have been made to synthesize simple homogeneous catalysts that can activate dinitrogen under the same mild conditions of the nitrogenase enzymes. Several compounds, almost all containing transition metals, have been shown to bind and activate N2 to various degrees. However, to date Mo(N2(HIPTN3N with (HIPTN3N= hexaisopropyl-terphenyl-triamidoamine is the only compound performing this process catalytically. In this review we describe how Density Functional Theory calculations have been of help in elucidating the reaction mechanisms of the inorganic compounds that activate or fix N2. These studies provided important insights that rationalize and complement the experimental findings about the reaction mechanisms of known catalysts, predicting the reactivity of new potential catalysts and helping in tailoring new efficient catalytic compounds.

  2. Theoretical study of cisplatin adsorption on silica

    Energy Technology Data Exchange (ETDEWEB)

    Simonetti, S., E-mail: ssimonet@uns.edu.ar [Departamento de Fisica and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahia Blanca (Argentina); Departamentos de Ciencias Basicas e Ingenieria Mecanica, Universidad Tecnologica Nacional, 11 de Abril 461, 8000 Bahia Blanca (Argentina); Company, A. Diaz; Brizuela, G.; Juan, A. [Departamento de Fisica and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahia Blanca (Argentina)

    2011-11-15

    The adsorption of cisplatin and its complexes, cis-[PtCl(NH{sub 3}){sub 2}]{sup +} and cis-[Pt(NH{sub 3}){sub 2}]{sup 2+}, on a SiO{sub 2}(1 1 1) hydrated surface has been studied by the Atom Superposition and Electron Delocalization method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule-surface interactions are formed at expenses of the OH surface bonds. The more important interactions are the Cl-H bond for cis-[PtCl{sub 2}(NH{sub 3}){sub 2}] and cis-[PtCl(NH{sub 3}){sub 2}]{sup +} adsorptions, and the Pt-O interaction for cis-[Pt(NH{sub 3}){sub 2}]{sup 2+} adsorption. The Cl p orbitals and Pt s, p y d orbitals of the molecule and its complexes, and the s H orbital and, the s and p orbitals of the O atoms of the hydrated surface are the main contribution to the surface bonds.

  3. Theoretical and Experimental Studies in Accelerator Physics

    Energy Technology Data Exchange (ETDEWEB)

    Rosenzweig, James [Univ. of California, Los Angeles, CA (United States). Dept. of Physics and Astronomy

    2017-03-08

    . We note also that PBPL graduates remain as close elaborators for the program after leaving UCLA. The UCLA PBPL program is a foremost developer of on-campus facilities, such as the Neptune and Pegasus Laboratories, providing a uniquely strong environment for student-based research. In addition, the PBPL is a strong user of off-campus national lab facilities, such as SLAC FACET and NLCTA, and the BNL ATF. UCLA has also vigorously participated in the development of these facilities. The dual emphases on off- and on-campus opportunities permit the PBPL to address in an agile way a wide selection of cutting-edge research topics. The topics embraced by this proposal illustrate this program aspect well. These include: GV/m dielectric wakefield acceleration/coherent Cerenkov radiation experiments at FACET (E-201) and the ATF; synergistic laser-excited dielectric accelerator and light source development; plasma wakefield (PWFA) experiments on “Trojan horse” ionization injection (FACET E-210), quasi-nonlinear PWFA at BNL and the production at Neptune high transformer ratio plasma wakes; the inauguration of a new type of RF photoinjector termed “hybrid” at UCLA, and application to PWFA; space-charge dominated beam and cathode/near cathode physics; the study of advanced IFEL systems, for very high energy gain and utilization of novel OAM modes; the physcis of inverse Compton scattering (ICS), with applications to e+ production and γγ colliders; electron diffraction; and advanced beam diagnostics using coherent imaging techniques. These subjects are addressed under the leadership of PBPL director Prof. James Rosenzweig in Task A, and Prof. Pietro Musumeci in Task J, which was initiated following his OHEP Outstanding Junior Investigator award.

  4. Theory testing using case studies

    DEFF Research Database (Denmark)

    Dissing Sørensen, Pernille; Løkke Nielsen, Ann-Kristina

    2006-01-01

    on the strengths of theory-testing case studies. We specify research paths associated with theory testing in case studies and present a coherent argument for the logic of theoretical development and refinement using case studies. We emphasize different uses of rival explanations and their implications for research...... design. Finally, we discuss the epistemological logic, i.e., the value to larger research programmes, of such studies and, following Lakatos, conclude that the value of theory-testing case studies lies beyond naïve falsification and in their contribution to developing research programmes in a progressive......Case studies may have different research goals. One such goal is the testing of small-scale and middle-range theories. Theory testing refers to the critical examination, observation, and evaluation of the 'why' and 'how' of a specified phenomenon in a particular setting. In this paper, we focus...

  5. Experimental and theoretical studies of bombardment induced surface morphology changes

    International Nuclear Information System (INIS)

    Carter, G.; Nobes, M.J.; Williams, J.S.

    1980-01-01

    In this review results of experimental and theoretical studies of solid surface morphology changes due to ion bombardment are discussed. An attempt is undertaken to classify the observed specific features of a structure, generated by ion bombardment [ru

  6. Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Allen, Wesley D. [Univ. of Georgia, Athens, GA (United States). Dept. of Chemistry. Center for Computational Quantum Chemistry; Schaefer, III, Henry F. [Univ. of Georgia, Athens, GA (United States). Dept. of Chemistry. Center for Computational Quantum Chemistry

    2015-11-14

    This is the final report of the theoretical studies of elementary hydrocarbon species and their reactions. Part A has a bibliography of publications supported by DOE from 2010 to 2016 and Part B goes into recent research highlights.

  7. Theoretical study on the photoionization of metanal and fluoromethane

    International Nuclear Information System (INIS)

    Tanaka, Helder Kenji; Silveira, Tiago Rodrigues; Nascimento, Edmar Moraes do

    2011-01-01

    Full text. The photoionization study of biological interest molecules has increased last few years due to the basic interest in the fundamental nature of electronic structures and scattering molecular processes. It was considered to this study hypothesis in that simple molecules would give birth to more complex molecules through photochemical reactions induced by interstellar radiation. This paper shows a theoretical study over photoionization of the valence shells of some biological interest molecules. Cross sections and parameters of asymmetry are set due to ab initio, using the continued fractions method to determine the scattering matrix and wave functions of the continuum. Results will be presented to the valence shell photoionization of formaldehyde (CH 2 O) and fluoromethane (CH 3 F). This work is part of a larger project to study of biological interest molecules, motivated by the hypothesis that based on these simple molecules, physicochemical processes may have given origin to more complex molecules responsible for the production of terrestrial life. The formamide, for example, has been subject of interest between researchers as a possible material from which can be created RNA bases. In this case has been studied the production of guanine from the formamide heated while irradiated by ultraviolet radiation

  8. Phosphonic drugs: Experimental and theoretical spectroscopic studies of fosfomycin

    Science.gov (United States)

    Chruszcz-Lipska, Katarzyna; Zborowski, Krzysztof K.; Podstawka-Proniewicz, Edyta; Liu, Shaoxuan; Xu, Yizhuang; Proniewicz, Leonard M.

    2011-02-01

    pH and time-dependant changes of fosfomycin molecular structure in an aqueous solution are studied by Raman, NMR, and generalized 2D correlation spectroscopies. Interpretation of the experimental spectra is based on the assumption of formation of different species running on applied physicochemical conditions. Geometries of all possible structures were entirely optimized with the 6-311++G(2df,p) basis set at the B3LYP theoretical level using procedures implemented in the Gaussian '03 set of programs. Harmonic frequency calculations verified the nature of the studied structures and allowed to simulate obtained Raman spectra. The theoretical NMR shielding was calculated using the GIAO method at the same computational level. In addition, in some cases PCM model was used to monitor the influence of water molecules on the NMR spectra. It is shown that in the pH range of 1-2 of fosfomycin aqueous solution oxirane ring is open sequent to nucleophilic attack and forms 1,2-dihydroxyphosphonic acid with small content of its monodeprotonated species. On the other hand, in pH 7 and higher it appears either as 1,2-epoxypropylphosphonic or 1,2-dihydroxyphosphonic dianion depending upon whether hydrolysis took place or not. It is also discussed that Raman marker bands originating from the individual species of fosfomycin can be used to detect and/or to monitor this antibiotic in an aqueous medium (for example urine samples). Hence, depending upon the structure found in urine one can tell about metabolic processes of this antibiotic in the body.

  9. Theoretical study of nuclear physics with strangeness at Nankai University

    International Nuclear Information System (INIS)

    Ning Pingzhi

    2007-01-01

    Theoretical study of nuclear physics with strangeness from the nuclear physics group at Nankai university is briefly introduced. Theoretical calculations on hyperon mean free paths in nuclear medium have been done. The other 4 topics in the area of strangeness nuclear physics are the effect of different baryon impurities in nucleus, the heavy flavored baryon hypernuclei, the eta-mesons in nuclear matter and the properties of kaonic nuclei. (authors)

  10. Project management case studies

    CERN Document Server

    Kerzner, Harold R

    2013-01-01

    A new edition of the most popular book of project management case studies, expanded to include more than 100 cases plus a ""super case"" on the Iridium Project Case studies are an important part of project management education and training. This Fourth Edition of Harold Kerzner''s Project Management Case Studies features a number of new cases covering value measurement in project management. Also included is the well-received ""super case,"" which covers all aspects of project management and may be used as a capstone for a course. This new edition:Contains 100-plus case studies drawn from re

  11. Theoretical and experimental study of non-monotonous effects

    International Nuclear Information System (INIS)

    Delforge, J.

    1977-01-01

    In recent years, the study of the effects of low dose rates has expanded considerably, especially in connection with current problems concerning the environment and health physics. After having made a precise definition of the different types of non-monotonous effect which may be encountered, for each the main experimental results known are indicated, as well as the principal consequences which may be expected. One example is the case of radiotherapy, where there is a chance of finding irradiation conditions such that the ratio of destructive action on malignant cells to healthy cells is significantly improved. In the second part of the report, the appearance of these phenomena, especially at low dose rates are explained. For this purpose, the theory of transformation systems of P. Delattre is used as a theoretical framework. With the help of a specific example, it is shown that non-monotonous effects are frequently encountered, especially when the overall effect observed is actually the sum of several different elementary effects (e.g. in survival curves, where death may be due to several different causes), or when the objects studied possess inherent kinetics not limited to restoration phenomena alone (e.g. cellular cycle) [fr

  12. Case Study Research Methodology

    Directory of Open Access Journals (Sweden)

    Mark Widdowson

    2011-01-01

    Full Text Available Commenting on the lack of case studies published in modern psychotherapy publications, the author reviews the strengths of case study methodology and responds to common criticisms, before providing a summary of types of case studies including clinical, experimental and naturalistic. Suggestions are included for developing systematic case studies and brief descriptions are given of a range of research resources relating to outcome and process measures. Examples of a pragmatic case study design and a hermeneutic single-case efficacy design are given and the paper concludes with some ethical considerations and an exhortation to the TA community to engage more widely in case study research.

  13. Integrating cross-case analyses and process tracing in set-theoretic research: Strategies and parameters of debate

    DEFF Research Database (Denmark)

    Beach, Derek; Rohlfing, Ingo

    2018-01-01

    In recent years, there has been increasing interest in the combination of two methods on the basis of set theory. In our introduction and this special issue, we focus on two variants of cross-case set-theoretic methods - Qualitative Comparative Analysis (QCA) and typological theory...... – and their combination with process tracing. Our goal is to broaden and deepen set-theoretic empirical research and equip scholars with guidance on how to implement it in multi-method research (MMR). At first glance, set-theoretic cross-case methods and process tracing seem to be highly compatible when causal...... relationships are conceptualized in terms of set-theory. However, multiple issues have not so far been thoroughly addressed. Our paper builds on the emerging MMR literature and seeks to enhance it in four ways. First, we offer a comprehensive and coherent elaboration of the two sequences in which case studies...

  14. Experimental and theoretical study of Co sorption in clay montmorillonites

    Science.gov (United States)

    Gil Rebaza, A. V.; Montes, M. L.; Taylor, M. A.; Errico, L. A.; Alonso, R. E.

    2018-03-01

    Montmorillonite (MMT) clays are 2:1 layered structures which in natural state may allocate different hydrated cations such as M-nH2O (M = Na, Ca, Fe, etc) in its interlayer space. Depending on the capability for ion sorption, these materials are interesting for environmental remediation. In this work we experimentally study the Co sorption in a natural Na-MMT using UV-visible spectrometry and XRD on semi-oriented samples, and then analyze the sorption ability of this clay by means of ab initio calculation performed on pristine MMT. The structural properties of Na-MMT and Co-adsorbed MMT, and the hyperfine parameters at different atomic sites were analyzed and compared with the experimental ones for the first, and for the case of the hyperfine parameters, presented for the first time for the last. The theoretical predictions based on total energy considerations confirm that Co incorporation replacing Na is energetically favorable. Also, the basal spacing d001 experimentally obtained is well reproduced.

  15. IASI's sensitivity to near-surface carbon monoxide (CO): Theoretical analyses and retrievals on test cases

    Science.gov (United States)

    Bauduin, Sophie; Clarisse, Lieven; Theunissen, Michael; George, Maya; Hurtmans, Daniel; Clerbaux, Cathy; Coheur, Pierre-François

    2017-03-01

    Separating concentrations of carbon monoxide (CO) in the boundary layer from the rest of the atmosphere with nadir satellite measurements is of particular importance to differentiate emission from transport. Although thermal infrared (TIR) satellite sounders are considered to have limited sensitivity to the composition of the near-surface atmosphere, previous studies show that they can provide information on CO close to the ground in case of high thermal contrast. In this work we investigate the capability of IASI (Infrared Atmospheric Sounding Interferometer) to retrieve near-surface CO concentrations, and we quantitatively assess the influence of thermal contrast on such retrievals. We present a 3-part analysis, which relies on both theoretical forward simulations and retrievals on real data, performed for a large range of negative and positive thermal contrast situations. First, we derive theoretically the IASI detection threshold of CO enhancement in the boundary layer, and we assess its dependence on thermal contrast. Then, using the optimal estimation formalism, we quantify the role of thermal contrast on the error budget and information content of near-surface CO retrievals. We demonstrate that, contrary to what is usually accepted, large negative thermal contrast values (ground cooler than air) lead to a better decorrelation between CO concentrations in the low and the high troposphere than large positive thermal contrast (ground warmer than the air). In the last part of the paper we use Mexico City and Barrow as test cases to contrast our theoretical predictions with real retrievals, and to assess the accuracy of IASI surface CO retrievals through comparisons to ground-based in-situ measurements.

  16. Diffusion in liquids a theoretical and experimental study

    CERN Document Server

    Tyrrell, H J V

    1984-01-01

    Diffusion in Liquids: A Theoretical and Experimental Study aims to discuss the principles, applications, and advances in the field of diffusion, thermal diffusion, and thermal conduction in liquid systems. The book covers topics such as the principles of non-equilibrium thermodynamics; diffusion in binary and multicompetent systems; and experimental methods of studying diffusion processes in liquids. Also covered in the book are topics such as the theoretical interpretations of diffusion coefficients; hydrodynamic and kinetic theories; and diffusion in electrolyte systems. The text is recommen

  17. Theoretical and Methodological Perspectives on Designing Video Studies of Interaction

    Directory of Open Access Journals (Sweden)

    Anna-Lena Rostvall

    2005-12-01

    Full Text Available In this article the authors discuss the theoretical basis for the methodological decisions made during the course of a Swedish research project on interaction and learning. The purpose is to discuss how different theories are applied at separate levels of the study. The study is structured on three levels, with separate sets of research questions and theoretical concepts. The levels reflect a close-up description, a systematic analysis, and an interpretation of how teachers and students act and interact. The data consist of 12 hours of video-recorded and transcribed music lessons from high school and college. Through a multidisciplinary theoretical framework, the general understanding of teaching and learning in terms of interaction can be widened. The authors also present a software tool developed to facilitate the processes of transcription and analysis of the video data.

  18. Theoretical nuclear reaction and structure studies using hyperons and photons

    International Nuclear Information System (INIS)

    Cotanch, S.R.

    1991-01-01

    This report details research progress and results obtained during the 12 month period from January 1991 through 31 December 1991. The research project, entitled ''Theoretical Nuclear Reaction and Structure Studies Using Hyperons and Photons,'' is supported by grant DE-FG05-88ER40461 between North Carolina State University and the United States Department of Energy. In compliance with grant requirements the Principal Investigator, Professor Stephen R. Cotanch, has conducted a research program addressing theoretical investigations of reactions involving hyperons and photons. The new, significant research results are briefly summarized in the following sections

  19. Theoretical studies in nuclear reactions and nuclear structure

    International Nuclear Information System (INIS)

    Wallace, S.J.

    1991-05-01

    This report discusses topics in the following areas: Hadronic structure; hadrons in nuclei; hot hadronic matter; relativistic nuclear physics and NN interaction; leptonic emissions from high-Z heavy ion collisions; theoretical studies of heavy ion dynamics; nuclear pre-equilibrium reactions; classical chaotic dynamics and nuclear structure; and, theory of nuclear fission

  20. A theoretical study of absorption equilibria in silicon CVD

    NARCIS (Netherlands)

    Gardeniers, Johannes G.E.; Giling, L.J.; de Jong, F.; van der Eerden, J.P.

    1990-01-01

    As part of a theoretical study of adsorption processes in the chemical vapour deposition of silicon, thermochemical data are derived for the adsorption of Si-H species on the Si(111) and the dimer-reconstructed Si(001)-(2 x 1) surfaces. Essential contributions to the heats of adsorption appear to be

  1. Theoretical studies of transition metal complexes with nitriles and isocyanides

    International Nuclear Information System (INIS)

    Kuznetsov, Maksim L

    2002-01-01

    Theoretical studies of transition metal complexes with nitriles and isocyanides are reviewed. The electronic structures and the nature of coordination bonds in these complexes are discussed. The correlation between the electronic structures of transition metal complexes with nitriles and isocyanides and their structural properties, spectroscopic characteristics, and reactivities are considered. The bibliography includes 121 references.

  2. A theoretical study on interaction of proline with gold cluster

    Indian Academy of Sciences (India)

    with Au3 (Pakiari and Jamshidi 2007) and interaction of. ∗. Author for correspondence (harjinder.singh@iiit.ac.in) small gold clusters with xDNA base pairs (Sharma et al. 2009) have motivated us to carry out a theoretical study on interaction of proline with gold nanoparticles. Proline is unique among the natural amino acids ...

  3. Theoretical study of catalytic hydrogenation of oxirane and its methyl ...

    African Journals Online (AJOL)

    C3H6O) is its methyl derivative. Theoretical studies on catalytic hydrogenation of both compounds, in presence of aluminium chloride (AlCl3) catalyst, are carried out. The products of reactions are ethanol and propan-1-ol from oxirane and ...

  4. Theoretical study of n-alkane adsorption on metal surfaces

    DEFF Research Database (Denmark)

    Morikawa, Yoshitada; Ishii, Hisao; Seki, Kazuhiko

    2004-01-01

    The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the e...

  5. Theoretical study of incoherent φ photoproduction on a deuteron target

    International Nuclear Information System (INIS)

    Sekihara, T.; Martinez Torres, A.; Jido, D.; Oset, E.

    2012-01-01

    We study the photoproduction of φ mesons in deuteron, paying attention to the modification of the cross-section from bound protons to the free ones. For this purpose we take into account Fermi motion in single scattering and rescattering of φ to account for φ absorption on a second nucleon as well as the rescattering of the proton on the neutron. We find that the contribution of the double scattering for φ is much smaller than the typical cross-section of γp→φp in free space, which implies a very small screening of the φ production in deuteron. The contribution from the proton rescattering, on the other hand, is found to be not negligible compared to the cross-section of γp→φp in free space, and leads to a moderate reduction of the φ photoproduction cross-section on a deuteron at forward angles if the LEPS set-up is taken into account. The Fermi motion allows contribution of the single scattering in regions forbidden by phase-space in the free case. In particular, we find that for momentum transfer squared close to the maximum value, the Fermi motion changes drastically the shape of dσ/dt, to the point that the ratio of this cross-section to the free one becomes very sensitive to the precise value of t chosen, or the size of the bin used in an experimental analysis. Hence, this particular region of t does not seem to be the most indicated to find effects of a possible φ absorption in the deuteron. This reaction is studied theoretically as a function of t and the results are contrasted with recent experiments at LEPS and Jefferson Lab. The effect of the experimental angular cuts at LEPS is also discussed, providing guidelines for future experimental analyses of the reaction. (orig.)

  6. Spin-dependent Hall effect in degenerate semiconductors: a theoretical study

    International Nuclear Information System (INIS)

    Idrish Miah, M

    2008-01-01

    The spin-dependent Hall (SDH) effect in degenerate semiconductors is investigated theoretically. Starting from a two-component drift-diffusion equation, an expression for SDH voltage (V SDH ) is derived, and drift and diffusive contributions to V SDH are studied. For the possible enhancement of the diffusive part, degenerate and nondegenerate cases are examined. We find that due to an increase in the diffusion coefficient V SDH increases in a degenerate semiconductor, consistent with the experimental observations. The expression for V SDH is reduced in three limiting cases, namely diffusive, drift-diffusion crossover and drift, and is analysed. The results agree with those obtained in recent theoretical investigations.

  7. Five Misunderstandings About Case-Study Research

    DEFF Research Database (Denmark)

    Flyvbjerg, Bent

    2006-01-01

    This article examines five common misunderstandings about case-study research: (a) theoretical knowledge is more valuable than practical knowledge; (b) one cannot generalize from a single case, therefore, the single-case study cannot contribute to scientific development; (c) the case study is most...... useful for generating hypotheses, whereas other methods are more suitable for hypotheses testing and theory building; (d) the case study contains a bias toward verification; and (e) it is often difficult to summarize specific case studies. This article explains and corrects these misunderstandings one...

  8. 451 Case studies Cardiac

    African Journals Online (AJOL)

    Marinda

    Case Studies. 29 ... A case of a 26-year-old ASA I physical status male undergoing septoplasty had an abrupt ... myocardial infarction, severe hypertensive crisis, cerebral .... or no formal management is required in an ASA I patient.8 One.

  9. Case Study on Logistics Performance

    Directory of Open Access Journals (Sweden)

    Shahryar Sorooshian

    2013-05-01

    Full Text Available The paper presents research carried out at a medium‐size manufacturing organization in east Asia. The study tries to highlight the importance of supply chain management; specifically, our aim for this study is to understand logistics and performance measurement in the logistics and supply chain, and we include a theoretical discussion of online data collected and a case study of the logistic performance of a real organization. The study also examines the performance of the selected company, identifies the problems and provides recommendations for improvements. This study can be a guide for business advisers and those interested in analysing company performance, especially from a logistics viewpoint. We also suggest the methodology of this case study for those who want to have a better understanding of a business environment before starting their own business, or for benchmarking practice during strategic planning.

  10. Theoretical Studies on Photoionization Cross Sections of Solid Gold

    International Nuclear Information System (INIS)

    Ma Xiaoguang; Sun Weiguo; Cheng Yansong

    2005-01-01

    Accurate expression for photoabsorption (photoionization) cross sections of high density system proposed recently is used to study the photoionization of solid gold. The results show that the present theoretical photoionization cross sections have good agreement both in structure and in magnitude with the experimental results of gold crystal. The studies also indicate that both the real part ε' and the imaginary part ε'' of the complex dielectric constant ε, and the dielectric influence function of a nonideal system have rich structures in low energy side with a range about 50 eV, and suggest that the influence of particle interactions of surrounding particles with the photoionized particle on the photoionization cross sections can be easily investigated using the dielectric influence function. The electron overlap effects are suggested to be implemented in the future studies to improve the accuracy of theoretical photoionization cross sections of a solid system.

  11. Experimental, theoretical, and numerical studies of small scale combustion

    Science.gov (United States)

    Xu, Bo

    to describe the competition between the mass transport in gas phase and the heat conduction in gas and solid phases was defined. Experimental observation and theoretical analysis suggested that the flame-wall coupling significantly increased the effective Lewis number and led to a new mechanism to promote the thermal diffusion instability. Due to the short flow residence time in small scale combustion, reactants, and oxidizers may not be able to be fully premixed before combustion. As such, non-premixed combustion plays an important role. Non-premixed mixing layer combustion within a constrained mesoscale channel was studied. Depending on the flow rate, it was found that there were two different flame regimes, an unsteady bimodal flame regime and a flame street regime with multiple stable triple flamelets. This multiple triple flame structure was identified experimentally for the first time. A scaling analytical model was developed to qualitatively explain the mechanism of flame streets. The effects of flow velocity, wall temperature, and Lewis number on the distance between flamelets and the diffusion flame length were also investigated. The results showed that the occurrence of flame street regimes was a combined effect of heat loss, curvature, diffusion, and dilution. To complete this thesis, experiments were conducted to measure the OH concentration using Planar Laser Induced Fluorescence (PLIF) in a confined mesoscale combustor. Some preliminary results have been obtained for the OH concentration of flamelets in a flame street. When the scale of the micro reactor is further reduced, the rarefied gas effect may become significant. In this thesis, a new concentration slip model to describe the rarefied gas effect on the species transport in microscale chemical reactors was obtained. The present model is general and recovers the existing models in the limiting cases. The analytical results showed the concentration slip was dominated by two different mechanisms, the

  12. Charging/discharging processes in nanocrystaline MOS structures - Theoretical study

    International Nuclear Information System (INIS)

    Tanous, D; Mazurak, A; Majkusiak, B

    2016-01-01

    We present the study of impact of some parameters of the metal-insulator-semiconductor structure with nanocrystals embedded in the insulator layer on the current-voltage and capacitance-voltage characteristics with the bias voltage ramp rate as a parameter. The developed model is used as a tool for theoretical understanding the physics behind charging and discharging processes in the considered structures. (paper)

  13. Theoretical studies of fusion physics. Volume I. Summary. Final report

    International Nuclear Information System (INIS)

    1983-01-01

    Theoretical studies were performed on each of the following topics: (1) absorption of waves near the cyclotron frequency by relativistic electrons in EBT, (2) power balance in a stable, adiabatic hot electron annulus, (3) whistler instability in a relativistic electron annulus, (4) adiabatic limits on electron temperature in the EBT annulus, and (5) summary of a model of the EBT ring heating/loss process

  14. Theoretical study on the first kind of density wave instabilities

    Energy Technology Data Exchange (ETDEWEB)

    Zuying, Gao; Jincai, Li; Baocheng, Xu; Zuoyi, Zhang; Cheng, Gao [Institute of Nuclear Energy and Technology, Tsingua Univ., Beijing (China)

    1997-09-01

    The present paper summarizes the theoretical studies carried out by INET (Institute of Nuclear Energy Technology) of Tsinghua University on the first kind of density wave instabilities (DWIs) of natural circulation systems. The analysis methods of DWI and mathematical models of drift flux are presented. Based on the general excess entropy production criterion of non-equilibrium thermodynamics, an energy principle of DWI is established. (author). 10 refs, 16 figs.

  15. The pressure distribution for biharmonic transmitting array: theoretical study

    Science.gov (United States)

    Baranowska, A.

    2005-03-01

    The aim of the paper is theoretical analysis of the finite amplitude waves interaction problem for the biharmonic transmitting array. We assume that the array consists of 16 circular pistons of the same dimensions that regrouped in two sections. Two different arrangements of radiating elements were considered. In this situation the radiating surface is non-continuous without axial symmetry. The mathematical model was built on the basis of the Khokhlov - Zabolotskaya - Kuznetsov (KZK) equation. To solve the problem the finite-difference method was applied. On-axis pressure amplitude for different frequency waves as a function of distance from the source, transverse pressure distribution of these waves at fixed distances from the source and pressure amplitude distribution for them at fixed planes were examined. Especially changes of normalized pressure amplitude for difference frequency were studied. The paper presents mathematical model and some results of theoretical investigations obtained for different values of source parameters.

  16. THEORETICAL AND EXPERIMENTAL STUDY OF STRUCTURES SUBJECTED TO EARTHQUAKES

    Energy Technology Data Exchange (ETDEWEB)

    Soubirou, A.

    1967-12-31

    The object of the study was the investigation of the behaviour of structures subject to earthquakes. After .describing and analysing seismic movements, useful concepts for earthquake-proofing structures are lintroduced. Then, the dynamic behaviour of systems with n degrees of freedom was studied in order to evolve the theoretical computation of seismic behaviour, a typical application being reticulated structures. The next stage was showing the computational procedure for seismic spectra and the natural frequencies of buildings, an attempt being made to define earthquake-proofing criteria for a special type of reinforced-concrete construction. . The last matter dealt with is elastoplastic behaviour of structures, a study of increasingly growing importance.

  17. [Case and studies].

    Science.gov (United States)

    Schubert, András

    2015-11-15

    Case studies and case reports form an important and ever growing part of scientific and scholarly literature. The paper deals with the share and citation rate of these publication types on different fields of research. In general, evidence seems to support the opinion that an excessive number of such publications may negatively influence the impact factor of the journal. In the literature of scientometrics, case studies (at least the presence of the term "case study" in the titles of the papers) have a moderate share, but their citation rate is practically equal to that of other publication types.

  18. Protonation of caffeine: A theoretical and experimental study

    Energy Technology Data Exchange (ETDEWEB)

    Bahrami, Hamed [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Tabrizchi, Mahmoud, E-mail: m-tabriz@cc.iut.ac.ir [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Farrokhpour, Hossein [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)

    2013-03-29

    Highlights: ► Protonation of caffeine was examined by ion mobility spectrometry equipped with two ionization sources. ► Experimental and theoretical evidence was collected to assign the observed peaks to caffeine related ionic species. ► A new concept of “internal proton affinity”, the protonation tendency for each atom in a molecule, was defined. - Abstract: Protonation of caffeine was examined by ion mobility spectrometry equipped with two ionization sources, corona discharge (CD) and UV photoionization. Three peaks were observed in ion mobility spectrum by simultaneously running the two ionization sources. Experimental and theoretical evidence was collected to link the observed peaks to caffeine related ionic species. One peak was attributed to the M{sup +} ion while the other two were assigned to different protonated isomers of caffeine. In the case of CD ionization source, it was observed that different sites of caffeine compete for protonation and their relative intensities, depends on the sample concentration as well as the nature of the reactant ions. The new concept of “internal proton affinity” (IPA) was defined to express the tendency of holding the added proton for each atom in a molecule.

  19. Protonation of caffeine: A theoretical and experimental study

    International Nuclear Information System (INIS)

    Bahrami, Hamed; Tabrizchi, Mahmoud; Farrokhpour, Hossein

    2013-01-01

    Highlights: ► Protonation of caffeine was examined by ion mobility spectrometry equipped with two ionization sources. ► Experimental and theoretical evidence was collected to assign the observed peaks to caffeine related ionic species. ► A new concept of “internal proton affinity”, the protonation tendency for each atom in a molecule, was defined. - Abstract: Protonation of caffeine was examined by ion mobility spectrometry equipped with two ionization sources, corona discharge (CD) and UV photoionization. Three peaks were observed in ion mobility spectrum by simultaneously running the two ionization sources. Experimental and theoretical evidence was collected to link the observed peaks to caffeine related ionic species. One peak was attributed to the M + ion while the other two were assigned to different protonated isomers of caffeine. In the case of CD ionization source, it was observed that different sites of caffeine compete for protonation and their relative intensities, depends on the sample concentration as well as the nature of the reactant ions. The new concept of “internal proton affinity” (IPA) was defined to express the tendency of holding the added proton for each atom in a molecule

  20. Excitons in van der Waals Heterostructures: A theoretical study

    DEFF Research Database (Denmark)

    Latini, Simone

    )electronics devices, e.g. light emitting diodes, solar cells, ultra-fast photodetectors, transistors etc., have been successfully fabricated. It is well established that for isolated 2D semiconductors and vdWHs the optical response is governed by excitonic effects. While it is understood that the reduced amount...... of electronic screening in freestanding 2D materials is the main origin of extraordinarily strongly bound excitons, a theoretical understanding of excitonic effects and of how the electronic screening is affected for the more complex case of multi-layer structures is still lacking due to the computational...... in a generalized hydrogenic model to compute exciton binding energies in isolated, supported, or encapsulated 2D semiconductors. The non-locality of the dielectric screening is inherently included in our method and we can successfully describe the non-hydrogenic Rydberg series of low-dimensional systems...

  1. Theoretical studies on core-level spectra of solids

    International Nuclear Information System (INIS)

    Kotani, Akio

    1995-01-01

    I present a review on theoretical studies of core-level spectra (CLS) in solids. In CLS, the dynamical response of outer electrons to a core hole is reflected through the screening of core hole potential. Impurity Anderson model (IAM) or cluster model is successfully applied to the analysis of X-ray photoemission spectra (XPS) and X-ray absorption spectra (XAS) in f and d electron systems, where the f and d electron states are hybridized with the other valence or conduction electron states. The effect of the core-hole potential in the final state of XPS and XAS plays an important role, as well as the solid state hybridization and intra-atomic multiplet coupling effects. As typical examples, the calculated results for XPS of rare-earth compounds and transition metal compounds are shown, and some discussions are given. As a subject of remarkable progress with high brightness synchrotron radiation sources, I discuss some theoretical aspects of X-ray emission spectra (XES) and their resonant enhancement at the X-ray absorption threshold. Some experimental data and their theoretical analysis are also given. (author)

  2. Theoretical study for solar air pretreatment collector/regenerator

    Energy Technology Data Exchange (ETDEWEB)

    Peng Donggen; Zhang Xiaosong; Yin Yonggao [School of Energy and Environment, Southeast Univ., Nanjing (China)

    2008-07-01

    A new liquid regeneration equipment - solar air pretreatment collector/regenerator for liquid desiccant cooling system is put forward in this paper, which is preferable to solution regeneration in hot and moist climate in South China. The equipment can achieve liquid regeneration in lower temperature. When the solution and the air are in ''match'' state in collector/ regenerator, a match air to salt mass ratio ASMR* is found by theoretical study in which there is the largest theoretical storage capacity SC{sub max}. After two new concepts of the effective solution proportion (EPS) and the effective storage capacity (ESC) are defined, it is found by theoretical calculation that when ESP drops from 100% to 67%, ESC raises lowly, not drops and liquid outlet concentration C{sub str} {sub sol} increases from 40% to 49% in which its increment totals to 90%. All these data explain fully that air pretreatment liquid regeneration equipment enables to improve the performance of liquid desiccant cooling system. (orig.)

  3. Micro sociological study of family relationships: heuristic potential theoretical principles

    Directory of Open Access Journals (Sweden)

    O. P. Zolotnyik

    2015-03-01

    Full Text Available This article is devoted to demonstrate the heuristic potential of theoretical principles by microsoсiological analysis of one of the indicators of family – family relations. Theoretical analysis of the interaction experience is quite large, but there is the question about it’s possibility to describe the specifics of that relationship that arise in family interaction. The study of family relationships requires an integrated approach to the comprehension of many related components: system of spouses value orientations, family life cycle, socio­economic living conditions of couple. However, the accentuation exactly on action­behavioral aspect allows to make assumptions about correlations between: success of family interaction and microclimate in the family; satisfaction level of interpersonal interaction and overall satisfaction with marriage, familiarity of family interaction and density of childbearing, and so on. The presentation of microsoсiological theoretical achievements will be carried out of sociological schools, orientations and their members that are the most popular references in this area. this paper will presents the theory of exchange, supporters of symbolic interactionism, dramatic and etnometodological approach and family systems theory.

  4. Experimental studies of caesium iodide aerosol condensation: theoretical interpretation

    International Nuclear Information System (INIS)

    Beard, A.M.; Benson, C.G.; Horton, K.D.; Buckle, E.R.

    1990-07-01

    Caesium iodide is predicted to be a significant source of fission product aerosols during the course of a severe accident in a pressurised water reactor (PWR). The nucleation and growth of caesium iodide aerosols have been studied using a plume chamber and the results compared with theoretical values calculated using the approach developed by Buckle for aerosol nucleation. The morphology of the particles was studied using scanning electron microscopy (SEM) and transmission optical microscopy (TOM), whilst the particle size distributions were determined from differential mobility (DMPS) and aerodynamic (APS) measurements. (author)

  5. Theoretical study of fractal growth and stability on surface

    DEFF Research Database (Denmark)

    Dick, Veronika V.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2009-01-01

    We perform a theoretical study of the fractal growing process on surface by using the deposition, diffusion, aggregation method. We present a detailed analysis of the post-growth processes occurring in a nanofractal on surface. For this study we developed a method which describes the internal...... dynamics of particles in a fractal and accounts for their diffusion and detachment. We demonstrate that these kinetic processes are responsible for the formation of the final shape of the islands on surface after the post-growth relaxation....

  6. EFFICIENCY OF ISO 9001 IN PORTUGAL: A QUALITATIVE STUDY FROM A HOLISTIC THEORETICAL PERSPECTIVE

    Directory of Open Access Journals (Sweden)

    Alcina Dias

    2013-03-01

    Full Text Available The purpose of this paper is to analy se the efficiency of ISO 9001 from a holistic theoretical approach where the Contingency theory, the Institutional theory and the Resources-Based View are integrated. The study was carried out in companies of different sectors of activity in Portugal, based on a qualitative methodology (interviews. The fact of the interviews having been undertaken under an ISO 9001 structure made it easier for companies to grasp the issues under investigation. An ISO 9001 characterisation was carried out on a theoretical framework approach and findings point out efficiency gains and revealed that the absence of ISO 9001 would work as a competitive disadvantage. The contribution of this research aims to reinforce the state of art as concerns the theoretical scope of analysis of these issues enriched by the case study achievement.

  7. Theoretical and experimental study of fenofibrate and simvastatin

    Science.gov (United States)

    Nicolás Vázquez, Inés; Rodríguez-Núñez, Jesús Rubén; Peña-Caballero, Vicente; Ruvalcaba, Rene Miranda; Aceves-Hernandez, Juan Manuel

    2017-12-01

    Fenofibrate, an oral fibrate lipid lowering agent, and simvastatin, which reduces plasma levels of low-density lipoprotein cholesterol, are active pharmaceutical ingredients (APIs), currently in the market. We characterized these APIs by thermal analysis and conducted X-ray powder diffraction techniques. Studies should be carried out in the formulation stage before the final composition of a polypill may be established. Thus, it was found in thermochemical studies that both compounds present no chemical interactions in an equimolar mixture of solid samples at room temperature. Theoretical studies were employed to determine possible interactions between fenofibrate and simvastatin. A very weak intramolecular hydrogen bond is formed between the hydroxyl group (O5H5) of the simvastatin with chlorine and carbonyl group (C11O4, C1O2) of the fenofibrate molecule. These weak energy hydrogen bonds have no effect on the chemical stability of the compounds studied. The results were obtained using Density Functional Theory methods; particularly the BPE1BPE and B3LYP functional and 6-31++G** basis set. The values of energy show good approximation when are compared with similar calculations previously reported. Infrared spectra of monomers and dimers were obtained via theoretical calculations.

  8. Theoretical studies of ionic conductivity of crosslinked chitosan membranes

    Energy Technology Data Exchange (ETDEWEB)

    Chavez, Ernesto Lopez [Programa de Ingenieria Molecular y Nuevos Materiales, Universidad Autonoma de la Ciudad de Mexico, Fray Servando Teresa de Mier 92, 1er. Piso, Col Centro, Mexico D.F. CP 06080 (Mexico); Oviedo-Roa, R.; Contreras-Perez, Gustavo; Martinez-Magadan, Jose Manuel [Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas Norte 152, Col. San Bartolo Atepehuacan, CP 07730 Mexico D.F. (Mexico); Castillo-Alvarado, F.L. [Escuela Superior de Fisica y Matematicas del Instituto Politecnico Nacional, Edificio 9 de la UPALM, Colonia Lindavista, Mexico D.F. CP 07738 (Mexico)

    2010-11-15

    Ionic conductivity of crosslinked chitosan membranes was studied using techniques of molecular modeling and simulation. The COMPASS force field was used. The simulation allows the description of the mechanism of ionic conductivity along the polymer matrix. The theoretical results obtained are compared with experimental results for chitosan membranes. The analysis suggests that the conduction mechanism is portrayed by the overlapping large Polaron tunneling model. In addition, when the chitosan membrane was crosslinked with an appropriate degree of crosslinking its ionic conductivity, at room temperature, was increased by about one order of magnitude. The chitosan membranes can be used as electrolytes in solid state batteries, electric double layer capacitors and fuel cells. (author)

  9. Theoretical Study of the Diastereofacial Isomers of Aldrin and Dieldrin

    Directory of Open Access Journals (Sweden)

    Zoran Zdravkovski

    2006-02-01

    Full Text Available The Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene givesaldrin but theoretically three other diastereofacial isomers are possible. On oxidation theseisomers can generate eight adducts one of which is known as dieldrin. All these, as well asthe corresponding reactions with hexafluorocyclopenadiene were studied by semiempirical(AM1 and PM3 and hybrid density functional (B3LYP methods. Besides the energy levels,the transition states were calculated for the reactions leading to the diastereofacial isomers ofaldrin, which indicate that aldrin is the favored product of the reaction both fromthermodynamic and kinetic point of view.

  10. Theoretical study on perylene derivatives as fluorescent sensors for amines

    Science.gov (United States)

    Lathiotakis, Nektarios N.; Kerkines, Ioannis S. K.; Theodorakopoulos, Giannoula; Petsalakis, Ioannis D.

    2018-01-01

    A theoretical study is presented on perylene diimide (PDI) and perylene monoimide (PMI) and their action as sensors of amines in solution. Density functional theory (DFT) and Time dependent DFT (TDDFT) calculations are carried out on complexes of PDI and PMI with aniline in THF solution. The optimized geometries for the complexes have aniline lying parallel above the perylene at 3.15 Å and with binding energy of 0.53 eV in the ground state. The results on the excited states are consistent with a photoinduced electron transfer (PET) mechanism. The effective aniline-perylene distance resulting from a Mulliken's approach is 3.61 Å.

  11. Experimental and theoretical studies of manganite and magnetite compounds

    International Nuclear Information System (INIS)

    Srinitiwarawong, Chatchai

    2002-01-01

    In the recent years interest in the transition oxide compounds has renewed among researchers in the field of condensed matter physics. This thesis presents the studies of the two families of the transition oxides, the manganite and magnetite compounds. Manganite has regained the interest since the discovery of the large magnetoresistance around its Curie temperature in 1990s. Magnetite on the other hand is the oldest magnetic material known to man however some of its physical properties are still controversial. The experimental works address some basic properties of these compounds when fabricated in the form of thin films. These include the resistivity measurements and magnetic measurements as well as the Hall effect. The various models of transport mechanism have been compared. The magnetic field and the temperature dependence of magnetoresistance have also been studied. Simple devices such as an artificial grain boundary and bilayers thin film have been investigated. The second part of this thesis concentrates on the theoretical aspects of the fundamental physics behind these two compounds. The problem of electrons tunnelling between the magnetite electrodes has been addressed taking into account the surface effect with distortion. The last chapter presents a theoretical study of the spinless-Hubbard model which is the simplest approximation of the conduction electrons in magnetite and manganite. The results are obtained from the Hartree-Fock and the Hubbard-I approximations as well as the exact diagonalisation method. (author)

  12. Theoretical study of near-threshold electron-molecule scattering

    International Nuclear Information System (INIS)

    Morrison, M.A.

    1989-01-01

    We have been engaged in carrying out a foundation study on problems pertaining to near-threshold nuclear excitations in e-H 2 scattering. The primary goals of this study are: to investigate the severity and nature of the anticipated breakdown of the adiabatic-nuclei (AN) approximation, first for rotation only (in the rigid-rotator approximation), and then for vibration; to determine a data base of accurate ab initio cross sections for this important system; to implement and test accurate, computationally-tractable model potentials for exchange and polarization effects; and to begin the exploration of alternative scattering theories for near-threshold collisions. This study has provided a well-defined theoretical context for our future investigations. Second, it has enabled us to identify and quantify several serious problems in the theory of near-threshold electron-molecule scattering that demand attention. And finally, it has led to the development of some of the theoretical and computational apparatus that will form the foundation of future work. In this report, we shall review our progress to date, emphasizing work completed during the current contract year. 17 refs., 5 figs., 1 tab

  13. Strong correlation effects in theoretical STM studies of magnetic adatoms

    Science.gov (United States)

    Dang, Hung T.; dos Santos Dias, Manuel; Liebsch, Ansgar; Lounis, Samir

    2016-03-01

    We present a theoretical study for the scanning tunneling microscopy (STM) spectra of surface-supported magnetic nanostructures, incorporating strong correlation effects. As concrete examples, we study Co and Mn adatoms on the Cu(111) surface, which are expected to represent the opposite limits of Kondo physics and local moment behavior, using a combination of density functional theory and both quantum Monte Carlo and exact diagonalization impurity solvers. We examine in detail the effects of temperature T , correlation strength U , and impurity d electron occupancy Nd on the local density of states. We also study the effective coherence energy scale, i.e., the Kondo temperature TK, which can be extracted from the STM spectra. Theoretical STM spectra are computed as a function of STM tip position relative to each adatom. Because of the multiorbital nature of the adatoms, the STM spectra are shown to consist of a complicated superposition of orbital contributions, with different orbital symmetries, self-energies, and Kondo temperatures. For a Mn adatom, which is close to half-filling, the STM spectra are featureless near the Fermi level. On the other hand, the quasiparticle peak for a Co adatom gives rise to strongly position-dependent Fano line shapes.

  14. Septic Systems Case Studies

    Science.gov (United States)

    A collection of septic systems case studies to help community planners, elected officials, health department staff, state officials, and interested citizens explore alternatives for managing their decentralized wastewater treatment systems.

  15. HYDROGEOLOGIC CASE STUDIES

    Science.gov (United States)

    Hydrogeology is the foundation of subsurface site characterization for evaluations of monitored natural attenuation (MNA). Three case studies are presented. Examples of the potentially detrimental effects of drilling additives on ground-water samples from monitoring wells are d...

  16. A Psychobiographical Case Study

    African Journals Online (AJOL)

    man, and cancer fighter. This psychobiographical case study entailed a psychosocial-historical ... does not draw more attention as a research method, as this approach has .... of the applied Levinsonian theory to the life of Jobs against the ...

  17. Developing a targeted, theory-informed implementation intervention using two theoretical frameworks to address health professional and organisational factors: a case study to improve the management of mild traumatic brain injury in the emergency department.

    Science.gov (United States)

    Tavender, Emma J; Bosch, Marije; Gruen, Russell L; Green, Sally E; Michie, Susan; Brennan, Sue E; Francis, Jill J; Ponsford, Jennie L; Knott, Jonathan C; Meares, Sue; Smyth, Tracy; O'Connor, Denise A

    2015-05-25

    Despite the availability of evidence-based guidelines for the management of mild traumatic brain injury in the emergency department (ED), variations in practice exist. Interventions designed to implement recommended behaviours can reduce this variation. Using theory to inform intervention development is advocated; however, there is no consensus on how to select or apply theory. Integrative theoretical frameworks, based on syntheses of theories and theoretical constructs relevant to implementation, have the potential to assist in the intervention development process. This paper describes the process of applying two theoretical frameworks to investigate the factors influencing recommended behaviours and the choice of behaviour change techniques and modes of delivery for an implementation intervention. A stepped approach was followed: (i) identification of locally applicable and actionable evidence-based recommendations as targets for change, (ii) selection and use of two theoretical frameworks for identifying barriers to and enablers of change (Theoretical Domains Framework and Model of Diffusion of Innovations in Service Organisations) and (iii) identification and operationalisation of intervention components (behaviour change techniques and modes of delivery) to address the barriers and enhance the enablers, informed by theory, evidence and feasibility/acceptability considerations. We illustrate this process in relation to one recommendation, prospective assessment of post-traumatic amnesia (PTA) by ED staff using a validated tool. Four recommendations for managing mild traumatic brain injury were targeted with the intervention. The intervention targeting the PTA recommendation consisted of 14 behaviour change techniques and addressed 6 theoretical domains and 5 organisational domains. The mode of delivery was informed by six Cochrane reviews. It was delivered via five intervention components : (i) local stakeholder meetings, (ii) identification of local opinion

  18. Qualitative Case Study Guidelines

    Science.gov (United States)

    2013-11-01

    Introduction to Sociological Methods. 2nd ed. New York, McGraw-Hill 14. Denzin , N. K. and Lincoln , Y. S. (2011) The SAGE Handbook of Qualitative...The Art of Science. In: Denzin , N. K. and Lincoln , Y. S. (eds.) Handbook of Qualitative Research. Thousand Oaks, Sage 19. GAO (1990) Case Study...Rinehart & Winston 39. Stake, R. E. (1994) Case Studies. In: Denzin , N. K. and Lincoln , Y. S. (eds.) Handbook of Qualitative Research. Thousand Oaks, Sage

  19. Theoretical study of the ionization of B2H5

    International Nuclear Information System (INIS)

    Curtiss, L.A.; Pople, J.A.

    1989-01-01

    Ab initio molecular orbital calculations at the G1 level of theory have been carried out on neutral B 2 H 5 radical, doubly bridged B 2 H + 5 cation, and the first triplet excited state of B 2 H + 5 . Singly bridged B 2 H 5 is 4.0 kcal/mol (without zero-point energies) more stable than doubly bridged B 2 H 5 . Based on this work and previous theoretical work on triply bridged B 2 H + 5 , ionization potentials (vertical and adiabatic) are determined for B 2 H 5 . The adiabatic ionization potentials of the two B 2 H 5 structures are 6.94 eV (singly bridged) and 7.53 eV (doubly bridged). A very large difference is found between the vertical and adiabatic ionization potentials (3.37 eV) of the singly bridged B 2 H 5 structure. The first triplet state of B 2 H + 5 is found to be 4.55 eV higher in energy than the lowest energy B 2 H + 5 cation (triply bridged). The results of this theoretical study support the interpretation of Ruscic, Schwarz, and Berkowitz of their recent photoionization measurements on B 2 H 5

  20. Theoretical Studies of Strongly Interacting Fine Particle Systems

    Science.gov (United States)

    Fearon, Michael

    Available from UMI in association with The British Library. A theoretical analysis of the time dependent behaviour of a system of fine magnetic particles as a function of applied field and temperature was carried out. The model used was based on a theory assuming Neel relaxation with a distribution of particle sizes. This theory predicted a linear variation of S_{max} with temperature and a finite intercept, which is not reflected by experimental observations. The remanence curves of strongly interacting fine-particle systems were also investigated theoretically. It was shown that the Henkel plot of the dc demagnetisation remanence vs the isothermal remanence is a useful representation of interactions. The form of the plot was found to be a reflection of the magnetic and physical microstructure of the material, which is consistent with experimental data. The relationship between the Henkel plot and the noise of a particulate recording medium, another property dependent on the microstructure, is also considered. The Interaction Field Factor (IFF), a single parameter characterising the non-linearity of the Henkel plot, is investigated. These results are consistent with a previous experimental study. Finally the results of the noise power spectral density for erased and saturated recording media are presented, so that characterisation of interparticle interactions may be carried out with greater accuracy.

  1. THEORETICAL ANALYSIS STUDY OF FORMATION OF FUTURE LEGAL LAWYERS

    Directory of Open Access Journals (Sweden)

    Eugene Stepanovich Shevlakov

    2015-09-01

    Full Text Available The article deals with topical issues of formation of legal consciousness of future lawyers in high school. Obtained kinds of legal consciousness of future lawyers, determined its structure. Dedicated components of justice are mutually reinforcing, and provide an opportunity for further development of the personality of the future specialist, their personal growth.The purpose: to carry out theoretical analysis of the problem of formation of legal consciousness of future lawyers.The novelty is based. On the analysis of theoretical appro-aches of pedagogy, psychology, law, the notion of «lawfulness of the future of the law student», which is regarded as a form of social consciousness, which is a set of legal views and feelings, expressing the attitude to the law and legal phenomena that have regulatory in character and which includes know-ledge of legal phenomena and their evaluation from the point of view of fairness and justice, formed in the process of studying in the University.Results: this article analyzes different approaches to understanding the content and essence of the concept of legal consciousness of the legal profession. Define the types and structure of legal consciousness of future lawyers.

  2. Five misunderstandings about Case-study Research

    DEFF Research Database (Denmark)

    Flyvbjerg, Bent

    This article examines five common misunderstandings about case-study research: (1) Theoretical knowledge is more valuable than practical knowledge; (2) One cannot generalize from a single case, therefore the single case study cannot contribute to scientific development; (3) The case study is most...... useful for generating hypotheses, while other methods aremore suitable for hypotheses testing and theory building; (4) The case study contains a bias toward verification; and (5) It is often difficult to summarize specific case studies. The article explains and corrects these misunderstandings one by one...... and concludes with the Kuhnian insight that a scientific discipline without a large number of thoroughly executed case studies is a discipline without systematic production of exemplars, and that a discipline without  exemplars is an ineffective one. Social science may be strengthened by the execution of more...

  3. Five misunderstandings about case study research

    DEFF Research Database (Denmark)

    Flyvbjerg, Bent

    2004-01-01

    This article examines five common misunderstandings about case-study research: (1) Theoretical knowledge is more valuable than practical knowledge; (2) One cannot generalize from a single case, therefore the single case study cannot contribute to scientific development; (3) The case study is most...... useful for generating hypotheses, while other methods aremore suitable for hypotheses testing and theory building; (4) The case study contains a bias toward verification; and (5) It is often difficult to summarize specific case studies. The article explains and corrects these misunderstandings one by one...... and concludes with the Kuhnian insight that a scientific discipline without a large number of thoroughly executed case studies is a discipline without systematic production of exemplars, and that a discipline without exemplars is an ineffective one. Social science may be strengthened by the execution of more...

  4. The theoretical study of the optical klystron free electron laser

    International Nuclear Information System (INIS)

    Yang Zhenhua

    2001-01-01

    The work of the theoretical study and numerical simulation of optical klystron free electron laser is supported by National 863 Research Development Program and National Science Foundation of China. The object of studying UV band free electron laser (FEL) is to understand the physical law of optical klystron FEL and to gain experience for design. A three-dimensional code OPFEL are made and it is approved that the code is correct completely. The magnetic field of the optical klystron, the energy modulation of the electron beam, the density modulation of the electron beam, spontaneous emission of the electron beam in optical klystron, the harmonic super-radiation of the electron beam, and the effects of the undulator magnetic field error on modulation of the electron beam energy are simulated. These results are useful for the future experiments

  5. A Combined Theoretical and Experimental Study for Silver Electroplating

    Science.gov (United States)

    Liu, Anmin; Ren, Xuefeng; An, Maozhong; Zhang, Jinqiu; Yang, Peixia; Wang, Bo; Zhu, Yongming; Wang, Chong

    2014-01-01

    A novel method combined theoretical and experimental study for environmental friendly silver electroplating was introduced. Quantum chemical calculations and molecular dynamic (MD) simulations were employed for predicting the behaviour and function of the complexing agents. Electronic properties, orbital information, and single point energies of the 5,5-dimethylhydantoin (DMH), nicotinic acid (NA), as well as their silver(I)-complexes were provided by quantum chemical calculations based on density functional theory (DFT). Adsorption behaviors of the agents on copper and silver surfaces were investigated using MD simulations. Basing on the data of quantum chemical calculations and MD simulations, we believed that DMH and NA could be the promising complexing agents for silver electroplating. The experimental results, including of electrochemical measurement and silver electroplating, further confirmed the above prediction. This efficient and versatile method thus opens a new window to study or design complexing agents for generalized metal electroplating and will vigorously promote the level of this research region.

  6. Theoretical study of liquid droplet dispersion in a venturi scrubber.

    Science.gov (United States)

    Fathikalajahi, J; Talaie, M R; Taheri, M

    1995-03-01

    The droplet concentration distribution in an atomizing scrubber was calculated based on droplet eddy diffusion by a three-dimensional dispersion model. This model is also capable of predicting the liquid flowing on the wall. The theoretical distribution of droplet concentration agrees well with experimental data given by Viswanathan et al. for droplet concentration distribution in a venturi-type scrubber. The results obtained by the model show a non-uniform distribution of drops over the cross section of the scrubber, as noted by the experimental data. While the maximum of droplet concentration distribution may depend on many operating parameters of the scrubber, the results of this study show that the highest uniformity of drop distribution will be reached when penetration length is approximately equal to one-fourth of the depth of the scrubber. The results of this study can be applied to evaluate the removal efficiency of a venturi scrubber.

  7. A Combined Theoretical and Experimental Study for Silver Electroplating

    Science.gov (United States)

    Liu, Anmin; Ren, Xuefeng; An, Maozhong; Zhang, Jinqiu; Yang, Peixia; Wang, Bo; Zhu, Yongming; Wang, Chong

    2014-01-01

    A novel method combined theoretical and experimental study for environmental friendly silver electroplating was introduced. Quantum chemical calculations and molecular dynamic (MD) simulations were employed for predicting the behaviour and function of the complexing agents. Electronic properties, orbital information, and single point energies of the 5,5-dimethylhydantoin (DMH), nicotinic acid (NA), as well as their silver(I)-complexes were provided by quantum chemical calculations based on density functional theory (DFT). Adsorption behaviors of the agents on copper and silver surfaces were investigated using MD simulations. Basing on the data of quantum chemical calculations and MD simulations, we believed that DMH and NA could be the promising complexing agents for silver electroplating. The experimental results, including of electrochemical measurement and silver electroplating, further confirmed the above prediction. This efficient and versatile method thus opens a new window to study or design complexing agents for generalized metal electroplating and will vigorously promote the level of this research region. PMID:24452389

  8. Optical and theoretical studies of giant clouds in spiral galaxies

    International Nuclear Information System (INIS)

    Elmegreen, B.G.; Elmegreen, D.M.

    1980-01-01

    An optical study of four spiral galaxies, combined with radiative transfer models for transmitted and scattered light, has led to a determination of the opacities and masses of numerous dark patches and dust lanes that outline spiral structure. The observed compression factors for the spiral-like dust lanes are in accord with expectations from the theory of gas flow in spiral density waves. Several low density (10 2 cm -3 ) clouds containing 10 6 to 10 7 solar masses were also studied. These results are discussed in terms of recent theoretical models of cloud and star formation in spiral galaxies. The long-term evolution of giant molecular clouds is shown to have important consequences for the positions and ages of star formation sites in spiral arms. (Auth.)

  9. On misunderstandings in connection with case-studies

    DEFF Research Database (Denmark)

    Flyvbjerg, Bent

    2005-01-01

    This article examines five common misunderstandings about case-study research: (1) Theoretical knowledge is more valuable than practical knowledge; (2) One cannot generalize from a single case, therefore the single case study cannot contribute to scientific development; (3) The case study is most...

  10. A unified theoretical and experimental study of anisotropic hardening

    International Nuclear Information System (INIS)

    Boehler, J.P.; Raclin, J.

    1981-01-01

    The purpose of this work is to develop a consistent formulation of the constitutive relations regarding anisotropic hardening materials. Attention is focused on the appearance and the evolution of mechanical anisotropies during irreversible processes, such as plastic forming and inelastic deformation of structures. The representation theorems for anisotropic tensor functions constitute a theoretical basis, allowing to reduce arbitrariness and to obtain a unified formulation of anisotropic hardening. In this approach, a general three-dimensional constitutive law is developed for prestrained initially orthotropic materials. Introduction of the plastic behavior results in the general forms of both the flow-law and the yield criterion. The developed theory is then specialized for the case of plane stress and different modes of anisotropic hardening are analyzed. A new generalization of the Von Mises criterion is proposed, in considering a homogeneous form of order two in stress and employing the simplest combinations of the basic invariants entering the general form of the yield condition. The proposed criterion involves specific terms accounting for the initial anisotropy, the deformation induced anisotropy and correlative terms between initial and induced anisotropy. The effects of prestrainings result in both isotropic and anisotropic hardening. An adequate experimental program, consisting of uniaxial tensile tests on oriented specimens of prestrained sheet-metal, was performed, in order to determine the specific form and the evolution of the anisotropic failure criterion for soft-steel subjected to different irreversible prestrainings. (orig.)

  11. Theoretical study of excitonic complexes in semiconductors quantum wells

    International Nuclear Information System (INIS)

    Dacal, Luis Carlos Ogando

    2001-08-01

    A physical system where indistinguishable particles interact with each other creates the possibility of studying correlation and exchange effect. The simplest system is that one with only two indistinguishable particles. In condensed matter physics, these complexes are represented by charged excitons, donors and acceptors. In quantum wells, the valence band is not parabolic, therefore, the negatively charged excitons and donors are theoretically described in a simpler way. Despite the fact that the stability of charged excitons (trions) is known since the late 50s, the first experimental observation occurred only at the early 90s in quantum well samples, where their binding energies are one order of magnitude larger due to the one dimensional carriers confinement. After this, these complexes became the subject of an intense research because the intrinsic screening of electrical interactions in semiconductor materials allows that magnetic fields that are usual in laboratories have strong effects on the trion binding energy. Another rich possibility is the study of trions as an intermediate state between the neutral exciton and the Fermi edge singularity when the excess of doping carriers is increased. In this thesis, we present a theoretical study of charged excitons and negatively charged donors in GaAs/Al 0.3 Ga 0.7 As quantum wells considering the effects of external electric and magnetic fields. We use a simple, accurate and physically clear method to describe these systems in contrast with the few and complex treatments s available in the literature. Our results show that the QW interface defects have an important role in the trion dynamics. This is in agreement with some experimental works, but it disagrees with other ones. (author)

  12. A Theoretical Study of Microwave Beam Absorption by a Rectenna

    Science.gov (United States)

    Ott, J. H.; Rice, J. S.; Thorn, D. C.

    1981-01-01

    The theoretical operational parameters for the workable satellite power system were examined. The system requirements for efficient transmission and reception of an environmentally benign microwave beam were determined.

  13. Mechanical properties of jennite: A theoretical and experimental study

    Energy Technology Data Exchange (ETDEWEB)

    Moon, Juhyuk, E-mail: juhyuk.moon@stonybrook.edu [Civil Engineering Program, Department of Mechanical Engineering, Stony Brook University, NY 11794 (United States); Yoon, Seyoon [School of Engineering, Kings College, University of Aberdeen, Aberdeen AB24 3UE (United Kingdom); Monteiro, Paulo J.M. [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States)

    2015-05-15

    The objective of this study is to determine the mechanical properties of jennite. To date, several hypotheses have been proposed to predict the structural properties of jennite. For the first time as reported herein, the isothermal bulk modulus of jennite was measured experimentally. Synchrotron-based high-pressure x-ray diffraction experiments were performed to observe the variation of lattice parameters under pressure. First-principles calculations were applied to compare with the experimental results and predict additional structural properties. Accurately measured isothermal bulk modulus herein (K{sub 0} = 64(2) GPa) and the statistical assessment on experimental and theoretical results suggest reliable mechanical properties of shear and Young's modulus, Poisson's ratio, and elastic tensor coefficients. Determination of these fundamental structural properties is the first step toward greater understanding of calcium–silicate–hydrate, as well as provides a sound foundation for forthcoming atomic level simulations.

  14. Theoretical and Experimental Study of Plasmonic Polymer Solar Cells

    DEFF Research Database (Denmark)

    Mirsafaei, Mina; Adam, Jost; Madsen, Morten

    The organic bulk hetero-junction solar cell has remarkable advantages such as low cost, mechanical flexibility and simple process techniques. Recently, low-band gap photoactive materials have obtained a significant attention due to their potential to absorb a wider range of the solar spectrum...... to attain higher power conversion efficiencies. Many low-band gap photoactive materials, however, still show a relatively low external quantum efficiency of less than 60% [1]. One possible approach to improve the device performance is to increase the light absorption in the active layer. This may, amongst...... other approaches, be achieved by using nano- or micro-structures that trap light at specific wavelengths [2], or by using the localized surface plasmon resonance effect of metal nanoparticles in the devices. In this work, we theoretically studied planar polymer solar cell based on finite-difference time...

  15. A theoretical-experimental study of backup bearings

    DEFF Research Database (Denmark)

    Lampe Linhares da Fonseca, Cesar Augusto

    of two types of backup bearings, which are investigated experimentally and theoretically. The first type is a conventional ball bearing commonly used in industrial applications. The second is an unconventional bearing that, which contains pins inside the clearance for the rotor to impact on. The main...... both types of bearings for further investigation. Also, a full failure of the control and a rotor drop on the ball bearing as backup bearing is investigated by removing the magnetic forces. The nonlinear features of the dynamics of the rotor are assessed for different levels of unbalance. It has been...... radial forces. Remaining in this condition, it may lead to permanent damage or total failure of the machine. This is why the backup bearing design has to be carefully planned and investigated as to whether it helps to protect the integrity of the machine. This PhD thesis provides a comprehensive study...

  16. Electrochemistry of chlorogenic acid: experimental and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Namazian, Mansoor [Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)]. E-mail: namazian@yazduni.ac.ir; Zare, Hamid R. [Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)

    2005-08-10

    Cyclic voltammetry, chronoamperometry and rotating disk electrode voltammetry as well as quantum chemical methods, are used for electrochemical study of chlorogenic acid, as an important biological molecule. The standard formal potential, diffusion coefficient, and heterogeneous electron transfer rate constant of chlorogenic acid in aqueous solution are investigated. Acidic dissociation constant of chlorogenic acid is also obtained. Quantum mechanical calculations on oxidation of chlorogenic acid in aqueous solution, using density functional theory are presented. The change of Gibbs free energy and entropy of oxidation of chlorogenic acid are calculated using thermochemistry calculations. The calculations in aqueous solution are carried out with the use of polarizable continuum solvation method. Theoretical standard electrode potential of chlorogenic acid is achieved to be 0.580 V versus standard calomel electrode (SCE) which is in agreement with the experimental value of 0.617 V obtained experimentally in this work. The difference is consistent with the values we previously reported for other quinone derivatives.

  17. Theoretical Study of Irradiation Effects in Close Binaries

    Directory of Open Access Journals (Sweden)

    Srinivasa Rao, M.

    2009-06-01

    Full Text Available The effect of irradiation is studied in a close binary systemassuming that the secondary component is a point source, moving in a circularorbit. The irradiation effects are calculatedon the atmosphere of the primary component in a 3-dimensional Cartesiancoordinate geometry. In treating the reflection effect theoretically, the totalradiation $(S_mathrm{T}$ is obtained as the sum of the radiation of 1 the effect ofirradiation on the primary component which is calculated by using onedimensional rod model $(S_mathrm{r}$ and 2 the self radiation of the primarycomponent which is calculated by using the solution of radiative transferequation in spherical symmetry $(S_mathrm{s}$. The radiation field is estimated alongthe line of sight of the observer at infinity. It is shown how the radiationfield changes depending on the position of the secondary component.

  18. Experimental and theoretical studies of buoyant-thermo capillary flow

    International Nuclear Information System (INIS)

    Favre, E.; Blumenfeld, L.; Soubbaramayer

    1996-01-01

    In the AVLIS process, uranium metal is evaporated using a high power electron gun. We have prior discussed the power balance equation in the electron beam evaporation process and pointed out, among the loss terms, the importance of the power loss due to the convective flow in the molten pool driven by buoyancy and thermo capillarity. An empirical formula has been derived from model experiments with cerium, to estimate the latter power loss and that formula can be used practically in engineering calculations. In order to complete the empirical approach, a more fundamental research program of theoretical and experimental studies have been carried out in Cea-France, with the objective of understanding the basic phenomena (heat transport, flow instabilities, turbulence, etc.) occurring in a convective flow in a liquid layer locally heated on its free surface

  19. Theoretical and experimental study of a thruster discharging a weight

    Science.gov (United States)

    Michaels, Dan; Gany, Alon

    2014-06-01

    An innovative concept for a rocket type thruster that can be beneficial for spacecraft trajectory corrections and station keeping was investigated both experimentally and theoretically. It may also be useful for divert and attitude control systems (DACS). The thruster is based on a combustion chamber discharging a weight through an exhaust tube. Calculations with granular double-base propellant and a solid ejected weight reveal that a specific impulse based on the propellant mass of well above 400 s can be obtained. An experimental thruster was built in order to demonstrate the new idea and validate the model. The thruster impulse was measured both directly with a load cell and indirectly by using a pressure transducer and high speed photography of the weight as it exits the tube, with both ways producing very similar total impulse measurement. The good correspondence between the computations and the measured data validates the model as a useful tool for studying and designing such a thruster.

  20. Spin-dependent Hall effect in degenerate semiconductors: a theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Idrish Miah, M [Nanoscale Science and Technology Centre, Griffith University, Nathan, Brisbane, QLD 4111 (Australia)], E-mail: m.miah@griffith.edu.au

    2008-10-15

    The spin-dependent Hall (SDH) effect in degenerate semiconductors is investigated theoretically. Starting from a two-component drift-diffusion equation, an expression for SDH voltage (V{sub SDH}) is derived, and drift and diffusive contributions to V{sub SDH} are studied. For the possible enhancement of the diffusive part, degenerate and nondegenerate cases are examined. We find that due to an increase in the diffusion coefficient V{sub SDH} increases in a degenerate semiconductor, consistent with the experimental observations. The expression for V{sub SDH} is reduced in three limiting cases, namely diffusive, drift-diffusion crossover and drift, and is analysed. The results agree with those obtained in recent theoretical investigations.

  1. Case Study: Shiraz Women

    Directory of Open Access Journals (Sweden)

    Bijan Khajehnoori

    2011-04-01

    Full Text Available This study investigated the relationship between lifestyle which seems as a scale of globalization process with body image. Required data was collected by systematic random sampling among 508 women in Shiraz. Based on existing theories and studies theoretical framework has constituted based on Giddens theory. Six hypotheses have been established. For collecting information, survey method and self reported questionnaire were used. In data analysis and explanation, multiple regression and unilateral dispersion analyses were used. The result showed that among effective factors on body image, modern musical lifestyle, religious' lifestyle, leisure lifestyle and participative lifestyle explained 23 percent of variations of body image. Among these variables, only religious lifestyle had negative relationship with body image and other variables had positive relationship with dependant variable.

  2. The Case of Value Based Communication—Epistemological and Methodological Reflections from a System Theoretical Perspective

    Directory of Open Access Journals (Sweden)

    Victoria von Groddeck

    2010-09-01

    Full Text Available The aim of this paper is to reflect the epistemological and methodological aspects of an empirical research study which analyzes the phenomenon of increased value communication within business organizations from a system theoretical perspective in the tradition of Niklas LUHMANN. Drawing on the theoretical term of observation it shows how a research perspective can be developed which opens up the scope for an empirical analysis of communication practices. This analysis focuses on the reconstruction of these practices by first understanding how these practices stabilize themselves and second by contrasting different practices to educe an understanding of different forms of observation of the relevant phenomenon and of the functions of these forms. Thus, this approach combines system theoretical epistemology, analytical research strategies, such as form and functional analysis, and qualitative research methods, such as narrative interviews, participant observation and document analysis. URN: urn:nbn:de:0114-fqs1003177

  3. The Theoretical Research Article as a Reflection of Disciplinary Practices: The Case of Pure Mathematics

    Science.gov (United States)

    Kuteeva, Maria; McGrath, Lisa

    2015-01-01

    Recent years have seen an interest in the generic structure of empirical research articles across a variety of disciplines. However, significantly less attention has been given to theoretical articles. This study aims to begin to address this imbalance by presenting the results of an investigation into the organizational and rhetorical structure…

  4. Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Allen, Wesley D. [University of Georgia, Department of Chemistry and Center for Computational Quantum Chemistry; Schaefer, Henry F. [University of Georgia, Center for Computational Quantum Chemistry

    2018-04-08

    The research program supported by this DOE grant carried out both methodological development and computational applications of first-principles theoretical chemistry based on quantum mechanical wavefunctions, as directed toward understanding and harnessing the fundamental chemical physics of combustion. To build and refine the world’s database of thermochemistry, spectroscopy, and chemical kinetics, predictive and definitive computational methods are needed that push the envelope of modern electronic structure theory. The application of such methods has been made to gain comprehensive knowledge of the paradigmatic reaction networks by which the n- and i-propyl, t-butyl, and n-butyl radicals are oxidized by O2. Numerous ROO and QOOH intermediates in these R + O2 reaction systems have been characterized along with the interconnecting isomerization transition states and the barriers leading to fragmentation. Other combustion-related intermediates have also been studied, including methylsulfinyl radical, cyclobutylidene, and radicals derived from acetaldehyde and vinyl alcohol. Theoretical advances have been achieved and made available to the scientific community by implementation into PSI4, an open-source electronic structure computer package emphasizing automation, advanced libraries, and interoperability. We have pursued the development of universal explicitly correlated methods applicable to general electronic wavefunctions, as well as a framework that allows multideterminant reference functions to be expressed as a single determinant from quasiparticle operators. Finally, a rigorous analytical tool for correlated wavefunctions has been created to elucidate dispersion interactions, which play essential roles in many areas of chemistry, but whose effects are often masked and enigmatic. Our research decomposes and analyzes the coupled-cluster electron correlation energy in molecular systems as a function of interelectronic distance. Concepts

  5. Action of Molecular Switches in GPCRs - Theoretical and Experimental Studies

    Science.gov (United States)

    Trzaskowski, B; Latek, D; Yuan, S; Ghoshdastider, U; Debinski, A; Filipek, S

    2012-01-01

    G protein coupled receptors (GPCRs), also called 7TM receptors, form a huge superfamily of membrane proteins that, upon activation by extracellular agonists, pass the signal to the cell interior. Ligands can bind either to extracellular N-terminus and loops (e.g. glutamate receptors) or to the binding site within transmembrane helices (Rhodopsin-like family). They are all activated by agonists although a spontaneous auto-activation of an empty receptor can also be observed. Biochemical and crystallographic methods together with molecular dynamics simulations and other theoretical techniques provided models of the receptor activation based on the action of so-called “molecular switches” buried in the receptor structure. They are changed by agonists but also by inverse agonists evoking an ensemble of activation states leading toward different activation pathways. Switches discovered so far include the ionic lock switch, the 3-7 lock switch, the tyrosine toggle switch linked with the nPxxy motif in TM7, and the transmission switch. The latter one was proposed instead of the tryptophan rotamer toggle switch because no change of the rotamer was observed in structures of activated receptors. The global toggle switch suggested earlier consisting of a vertical rigid motion of TM6, seems also to be implausible based on the recent crystal structures of GPCRs with agonists. Theoretical and experimental methods (crystallography, NMR, specific spectroscopic methods like FRET/BRET but also single-molecule-force-spectroscopy) are currently used to study the effect of ligands on the receptor structure, location of stable structural segments/domains of GPCRs, and to answer the still open question on how ligands are binding: either via ensemble of conformational receptor states or rather via induced fit mechanisms. On the other hand the structural investigations of homo- and heterodimers and higher oligomers revealed the mechanism of allosteric signal transmission and receptor

  6. Objectivist case study research

    DEFF Research Database (Denmark)

    Ridder, Hanne Mette Ochsner; Fachner, Jörg

    2016-01-01

    be achieved through the use of objectivist case study research. The strength of the case study design is that it allows for uncovering or suggesting causal relationships in real-life settings through an intensive and rich collection of data. According to Hilliard (1993), the opposite applies for extensive......In order to comprehend the impact of music therapy or music therapy processes, a researcher might look for an approach where the topic under investigation can be understood within a broader context. This calls for a rich inclusion of data and consequently a limited number of participants and may...... designs, in which a small amount of data is gathered on a large number of subjects. With the richness of data, the intensive design is ―the primary pragmatic reason for engaging in single-case or small N research‖ (p. 374) and for working from an idiographic rather than a nomothetic perspective....

  7. Case Studies - Cervical Cancer

    Centers for Disease Control (CDC) Podcasts

    Dr. Alan Waxman, a professor of obstetrics and gynecology at the University of New Mexico and chair of the American College of Obstetricians and Gynecologists (ACOG) committee for the underserved, talks about several case studies for cervical cancer screening and management.

  8. Nuclear forensics case studies

    International Nuclear Information System (INIS)

    Fedchenko, Vitaly

    2016-01-01

    The objective of this presentation is to share three case studies from the Institute of Transuranium Elements (ITU) which describe the application of nuclear forensics to events where nuclear and other radioactive material was found to be out of regulatory control

  9. SCA12 case study

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Genetics; Volume 88; Issue 1. Utilizing linkage disequilibrium information from Indian Genome Variation Database for mapping mutations: SCA12 case study. Samira Bahl Ikhlak Ahmed The Indian Genome Variation Consortium Mitali Mukerji. Research Article Volume 88 Issue 1 April 2009 pp 55- ...

  10. national Case study

    African Journals Online (AJOL)

    This national case study reports on the development of a national network, ... system under the new policy), tends to be limited by content on problems and ... 20 credit programme; and within two Post Graduate Certificate of Education contexts, ...... descriptive with an issues focus (empirical) towards awareness production to.

  11. MRI case studies

    International Nuclear Information System (INIS)

    Huggett, S.; Barber, J.

    1989-01-01

    Three case studies are presented to show the value of magnetic resonance imaging used in conjunction with other imaging techniques. In each case MRI proved a vital diagnostic tool and superior to CT in showing firstly the haematoma in a patient with aphasia and right-sided weakness, secondly the size of the disc herniation in a patient with severe leg and ankle pains and thirdly the existence of a metastatic lesion in a patient with a previous history of breast cancer. 11 figs

  12. We need theoretical physics approaches to study living systems

    Science.gov (United States)

    Blagoev, Krastan B.; Shukla, Kamal; affil="3" >Herbert Levine,

    2013-08-01

    Living systems, as created initially by the transition from assemblies of large molecules to self-reproducing information-rich cells, have for centuries been studied via the empirical toolkit of biology. This has been a highly successful enterprise, bringing us from the vague non-scientific notions of vitalism to the modern appreciation of the biophysical and biochemical bases of life. Yet, the truly mind-boggling complexity of even the simplest self-sufficient cells, let alone the emergence of multicellular organisms, of brain and consciousness, and to ecological communities and human civilizations, calls out for a complementary approach. In this editorial, we propose that theoretical physics can play an essential role in making sense of living matter. When faced with a highly complex system, a physicist builds simplified models. Quoting Philip W Anderson's Nobel prize address, 'the art of model-building is the exclusion of real but irrelevant parts of the problem and entails hazards for the builder and the reader. The builder may leave out something genuinely relevant and the reader, armed with too sophisticated an experimental probe, may take literally a schematized model. Very often such a simplified model throws more light on the real working of nature....' In his formulation, the job of a theorist is to get at the crux of the system by ignoring details and yet to find a testable consequence of the resulting simple picture. This is rather different than the predilection of the applied mathematician who wants to include all the known details in the hope of a quantitative simulacrum of reality. These efforts may be practically useful, but do not usually lead to increased understanding. To illustrate how this works, we can look at a non-living example of complex behavior that was afforded by spatiotemporal patterning in the Belousov-Zhabotinsky reaction [1]. Physicists who worked on this system did not attempt to determine all the relevant chemical intermediates

  13. Status of the theoretical study of microwave heating in EBT

    International Nuclear Information System (INIS)

    Batchelor, D.B.

    1978-09-01

    The basic strategy of the theoretical study of microwave heating in the ELMO Bumpy Torus (EBT) is outlined and the current status of the various aspects of the study is described. There are four broad areas which are being investigated: (1) heating and wave damping mechanisms, (2) the geometrical optics of microwave propagation in EBT, (3) reflection and mode conversion effects at regions such as cutoff and resonances where the geometrical optics approximation breaks down, and (4) nonlinear effects such as ponderamotive effects and parametric decay. Details are given of the geometrical optics code which has been developed to do ray tracing in arbitrary three dimensional (3-D) plasma equilibria. Examples are given for plasma parameters characteristic of EBT-I and EBT-II. Details are also given of the stochastic heating model currently in use with the 1-D transport code and of the linear wave damping model used in the ray tracing code. The most pressing problems of physics yet to be addressed and the directions for future work are indicated

  14. Thermochemistry of sarcosine and sarcosine anhydride: Theoretical and experimental studies

    International Nuclear Information System (INIS)

    Amaral, Luísa M.P.F.; Santos, Ana Filipa L.O.M.; Ribeiro da Silva, Maria das Dores M.C.; Notario, Rafael

    2013-01-01

    Highlights: ► Study on the Energetics of the sarcosine and sarcosine anhydride. ► Experimental and computational thermochemistry of sarcosine and its anhydride. ► Ab initio calculations for two amino acid derivatives by G3(MP2)//B3LYP method. -- Abstract: The standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, of sarcosine, −(388.0 ± 1.0) kJ · mol −1 , and sarcosine anhydride, −(334.5 ± 1.6) kJ · mol −1 , were calculated by combining, for each compound, the standard molar enthalpy of formation, in the crystalline phase, and the standard molar enthalpy of sublimation, derived from measurements of the standard massic energies of combustion by static bomb combustion calorimetry, and from measurements of vapour pressures by the Knudsen mass-loss effusion method, respectively. The standard (p o = 0.1 MPa) molar enthalpies, entropies and Gibbs functions of sublimation, at T = 298.15 K, were also calculated. A theoretical study at the G3 and G4 levels has been carried out, and the calculated enthalpies of formation have been compared with the experimental ones

  15. Experimental and theoretical studies on a novel helical architecture ...

    Indian Academy of Sciences (India)

    aKey Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory ... bInstitute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing ... mental and theoretical points of view is still largely.

  16. Theoretical Study of the Compound Parabolic Trough Solar Collector

    OpenAIRE

    Dr. Subhi S. Mahammed; Dr. Hameed J. Khalaf; Tadahmun A. Yassen

    2012-01-01

    Theoretical design of compound parabolic trough solar collector (CPC) without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67)% at mass flow rate between (0.02-0.03) kg/s at concentration ratio of (3.8) without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

  17. Theoretical studies of field-reversed configurations (FRC) and experimental study of the FRC during translation

    International Nuclear Information System (INIS)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.

    1985-01-01

    Theoretical studies of FRC stability and transport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in two-dimensional hybrid code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower hybrid drift instability in parameter regimes relevant to experiments show good agreement with a non-local theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a DC solenoid and trapped by magnetic mirrors, has been studied in the FRX-C/T experiment. Efficient transfer of particles, energy and internal magnetic flux are observed with no enhancement of loss processes over in-situ FRC experiments. The axial velocity of the FRC can be estimated reasonably well with a simple model based on conservation of energy. Internal magnetic field probing during translation shows the expected structure of poloidal field and a complex distribution of generally weak toroidal fields. Measurements of radiated power indicate that radiation is a small fraction of the total plasma power loss (typically 8%). Translation has facilitated scaling studies of confinement over a wider range of parameters than were achieved by in-situ FRX-C experiments. For example, the variable xsub(s), the ratio of the separatrix radius to the metal wall radius, has been increased to about 0.7 by allowing the FRC to expand during translation. In all cases, particle confinement times agree within a factor of two with predictions by models that assume a lower hybrid drift resistivity. However, for the conditions studied there are indications that the experimental

  18. A theoretical study for thorium monocarbide (ThC)

    International Nuclear Information System (INIS)

    Aydin, S.; Tatar, A.; Ciftci, Y.O.

    2012-01-01

    Highlights: ► We focused on high pressure behavior of ThC. ► ThC is metallic, and mechanically stable. ► The obtained results agree with the other available values. ► ThC is hard material, and hardness increases properly with pressure. - Abstract: The structural, mechanical, electronic and thermodynamic properties of thorium monocarbide (ThC) with NaCl-type structure have been investigated by using first-principles plane wave density functional calculations with GGA, LDA and LDA + U functionals. It is shown that calculated equilibrium structural parameters of ThC are in agreement with the experimental results. It is seen from calculated single-crystal elastic constants that ThC with NaCl-type structure is mechanically stable. And from calculated density of states and band structure, it is observed that ThC is metallic. After the properties at 0 GPa are clarified, pressure dependency of the structural parameters, the elastic properties and related mechanical properties, density of states (DOS) and hardness are studied. Furthermore, the thermodynamic properties of ThC are obtained from the quasi-harmonic Debye model (QHM) over high pressure and temperature ranges for three functionals. The results are compared to each other, and the available experimental and theoretical data.

  19. A theoretical study for thorium monocarbide (ThC)

    Energy Technology Data Exchange (ETDEWEB)

    Aydin, S.; Tatar, A. [Gazi University, Department of Physics, Teknikokullar 06500, Ankara (Turkey); Ciftci, Y.O., E-mail: yasemin@gazi.edu.tr [Gazi University, Department of Physics, Teknikokullar 06500, Ankara (Turkey)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer We focused on high pressure behavior of ThC. Black-Right-Pointing-Pointer ThC is metallic, and mechanically stable. Black-Right-Pointing-Pointer The obtained results agree with the other available values. Black-Right-Pointing-Pointer ThC is hard material, and hardness increases properly with pressure. - Abstract: The structural, mechanical, electronic and thermodynamic properties of thorium monocarbide (ThC) with NaCl-type structure have been investigated by using first-principles plane wave density functional calculations with GGA, LDA and LDA + U functionals. It is shown that calculated equilibrium structural parameters of ThC are in agreement with the experimental results. It is seen from calculated single-crystal elastic constants that ThC with NaCl-type structure is mechanically stable. And from calculated density of states and band structure, it is observed that ThC is metallic. After the properties at 0 GPa are clarified, pressure dependency of the structural parameters, the elastic properties and related mechanical properties, density of states (DOS) and hardness are studied. Furthermore, the thermodynamic properties of ThC are obtained from the quasi-harmonic Debye model (QHM) over high pressure and temperature ranges for three functionals. The results are compared to each other, and the available experimental and theoretical data.

  20. Theoretical Study of Triatomic Systems Involving Helium Atoms

    International Nuclear Information System (INIS)

    Suno, H.; Hiyama, E.; Kamimura, M.

    2013-01-01

    The triatomic 4 He system and its isotopic species 4 He 2 3 He are theoretically investigated. By adopting the best empirical helium interaction potentials, we calculate the bound state energy levels as well as the rates for the three-body recombination processes: 4 He + 4 He + 4 He → 4 He 2 + 4 He and 4 He + 4 He + 3 He → 4 He 2 + 3 He. We consider not only zero total angular momentum J = 0 states, but also J > 0 states. We also extend our study to mixed helium-alkali triatomic systems, that is 4 He 2 X with X = 7 Li, 23 Na, 39 K, 85 Rb, and 133 Cs. The energy levels of all the J ≥ 0 bound states for these species are calculated as well as the rates for three-body recombination processes such as 4 He + 4 He + 7 Li → 4 He 2 + 7 Li and 4 He + 4 He + 7 Li → 4 He 7 Li + 4 He. In our calculations, the adiabatic hyperspherical representation is employed but we also obtain preliminary results using the Gaussian expansion method. (author)

  1. A theoretical and spectroscopic study of conformational structures of piroxicam

    Science.gov (United States)

    Souza, Kely Ferreira de; Martins, José A.; Pessine, Francisco B. T.; Custodio, Rogério

    2010-02-01

    Piroxicam (PRX) has been widely studied in an attempt to elucidate the causes and mechanisms of its side effects, mainly the photo-toxicity. In this paper fluorescence spectra in non-protic solvents and different polarities were carried out along with theoretical calculations. Preliminary potential surfaces of the keto and enol forms were obtained at AM1 level of theory providing the most stable conformers, which had their structure re-optimized through the B3LYP/CEP-31G(d,p) method. From the optimized structures, the electronic spectra were calculated using the TD-DFT method in vacuum and including the solvent effect through the PCM method and a single water molecule near PRX. A new potential surface was constructed to the enol tautomer at DFT level and the most stable conformers were submitted to the QST2 calculations. The experimental data showed that in apolar media, the solution fluorescence is raised. Based on conformational analysis for the two tautomers, keto and enol, the results indicated that the PRX-enol is the main tautomer related to the drug fluorescence, which is reinforced by the spectra results, as well as the interconvertion barrier obtained from the QST2 calculations. The results suggest that the PRX one of the enol conformers presents great possibility of involvement in the photo-toxicity mechanisms.

  2. Strategic Step for Environmental Rescue: A Theoretical Legal Studies

    Directory of Open Access Journals (Sweden)

    Bambang Sutrisno

    2014-01-01

    Full Text Available Indonesia is among the developing countries that are struggling to develop in the field of industrial development. The logical consequence of any development process, especially industrial development is the emergence of associated impacts that greatly affect the durability and sustainability of the environment. Developing the equitable industry in order to create public welfare is important. However, maintaining the security and preservation of the environment is also very important, because it is only with the availability of a good environment and healthy living that human beings can perform daily living. The availability of good and healthy environment is the constitutional responsibility of the government, as well as part of the human rights of all citizens which must be given by the State. Efforts to create a good environment and healthy living will be effective if controlled by State government and institutions who understand the objective conditions on the ground. In this regard, the granting of the authority on environmental control to regional government autonomously is the right, very smart policy choice. How To Cite: Sutrisno, B. (2016. Strategic Step for Environmental Rescue: A Theoretical Legal Studies. Rechtsidee, 1(1, 27-58. doi:http://dx.doi.org/10.21070/jihr.v1i1.98

  3. Theoretical studies of potential energy surfaces and computational methods

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, R. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  4. Optical activity in planar chiral metamaterials: Theoretical study

    International Nuclear Information System (INIS)

    Bai, Benfeng; Svirko, Yuri; Turunen, Jari; Vallius, Tuomas

    2007-01-01

    A thorough theoretical study of the optical activity in planar chiral metamaterial (PCM) structures, made of both dielectric and metallic media, is conducted by the analysis of gammadion-shaped nanoparticle arrays. The general polarization properties are first analyzed from an effective-medium perspective, by analogy with natural optical activity, and then verified by rigorous numerical simulation, some of which are corroborated by previous experimental results. The numerical analysis suggests that giant polarization rotation (tens of degrees) may be achieved in the PCM structures with a thickness of only hundreds of nanometers. The artificial optical activity arises from circular birefringence induced by the structural chirality and is enhanced by the guided-mode or surface-plasmon resonances taking place in the structures. There are two polarization conversion types in the dielectric PCMs, whereas only one type in the metallic ones. Many intriguing features of the polarization property of PCMs are also revealed and explained: the polarization effect is reciprocal and vanishes in the symmetrically layered structures; the effect occurs only in the transmitted field, but not in the reflected field; and the polarization spectra of two enantiomeric PCM structures are mirror symmetric to each other. These remarkable properties pave the way for the PCMs to be used as polarization elements in new-generation integrated optical systems

  5. Theoretical studies of the reactions of HCN with atomic hydrogen

    International Nuclear Information System (INIS)

    Bair, R.A.; Dunning, T.H. Jr.

    1985-01-01

    A comprehensive theoretical study has been made of the energetics of the important pathways involved in the reaction of hydrogen atoms with hydrogen cyanide. For each reaction ab initio GVB-CI calculations were carried out to determine the structures and vibrational frequencies of the reactants, transition states, and products; then POL-CI calculations were carried out to more accurately estimate the electronic contribution to the energetics of the reactions. The hydrogen abstraction reaction is calculated to be endoergic by 24 kcal/mol [expt. ΔH (0 K) = 16--19 kcal/mol] with a barrier of 31 kcal/mol in the forward direction and 6 kcal/mol in the reverse direction. For the hydrogen addition reactions, addition to the carbon atom is calculated to be exoergic by 19 kcal/mol with a barrier of 11 kcal/mol, while addition to the nitrogen center is essentially thermoneutral with a barrier of 17 kcal/mol. Calculations were also carried out on the isomerization reactions of the addition products. The cis→trans isomerization of HCNH has a barrier of only 10 kcal/mol with the trans isomer being more stable by 5 kcal/mol. The (1,2)-hydrogen migration reaction, converting H 2 CN to trans-HCNH, is endoergic by only 14 kcal/mol, but the calculated barrier for the transfer is 52 kcal/mol. The energy of the migration pathway thus lies above that of the dissociation--recombination pathway

  6. Case study - Czechoslovakia

    International Nuclear Information System (INIS)

    Kovar, P.

    1986-01-01

    In the lecture Case Study - Czechoslovakia with the sub-title 'Unified System of Personnel Preparation for Nuclear Programme in Czechoslovakia' the actual status and the current experience of NPP personnel training and preparation in Czechoslovakia are introduced. The above mentioned training system is presented and demonstrated by the story of a proxy person who is going to become shift engineer in a nuclear power plant in Czechoslovakia. (orig./HP)

  7. Case Studies - Cervical Cancer

    Centers for Disease Control (CDC) Podcasts

    2010-10-15

    Dr. Alan Waxman, a professor of obstetrics and gynecology at the University of New Mexico and chair of the American College of Obstetricians and Gynecologists (ACOG) committee for the underserved, talks about several case studies for cervical cancer screening and management.  Created: 10/15/2010 by National Center for Chronic Disease Prevention and Health Promotion (NCCDPHP), Division of Cancer Prevention and Control (DCPC).   Date Released: 6/9/2010.

  8. Theoretical Studies Of Nucleation Kinetics And Nanodroplet Microstructure

    International Nuclear Information System (INIS)

    Wilemski, Gerald

    2009-01-01

    The goals of this project were to (1) explore ways of bridging the gap between fundamental molecular nucleation theories and phenomenological approaches based on thermodynamic reasoning, (2) test and improve binary nucleation theory, and (3) provide the theoretical underpinning for a powerful new experimental technique, small angle neutron scattering (SANS) from nanodroplet aerosols, that can probe the compositional structure of nanodroplets. This report summarizes the accomplishments of this project in realizing these goals. Publications supported by this project fall into three general categories: (1) theoretical work on nucleation theory (2) experiments and modeling of nucleation and condensation in supersonic nozzles, and (3) experimental and theoretical work on nanodroplet structure and neutron scattering. These publications are listed and briefly summarized in this report.

  9. Experimental and Theoretical Studies in Hydrogen-Bonding Organocatalysis

    Directory of Open Access Journals (Sweden)

    Matej Žabka

    2015-08-01

    Full Text Available Chiral thioureas and squaramides are among the most prominent hydrogen-bond bifunctional organocatalysts now extensively used for various transformations, including aldol, Michael, Mannich and Diels-Alder reactions. More importantly, the experimental and computational study of the mode of activation has begun to attract considerable attention. Various experimental, spectroscopic and calculation methods are now frequently used, often as an integrated approach, to establish the reaction mechanism, the mode of activation or explain the stereochemical outcome of the reaction. This article comprises several case studies, sorted according to the method used in their study. The aim of this review is to give the investigators an overview of the methods currently utilized for mechanistic investigations in hydrogen-bonding organocatalysis.

  10. Theoretical Study of the Compound Parabolic Trough Solar Collector

    Directory of Open Access Journals (Sweden)

    Dr. Subhi S. Mahammed

    2012-06-01

    Full Text Available Theoretical design of compound parabolic trough solar collector (CPC without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67% at mass flow rate between (0.02-0.03 kg/s at concentration ratio of (3.8 without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

  11. Theoretical study on device efficiency of pulsed liquid jet pump

    International Nuclear Information System (INIS)

    Gao Chuanchang; Lu Hongqi; Wang Shicheng; Cheng Mingchuan

    2001-01-01

    The influence of the main factors on device efficiency of pulsed liquid jet pump with gas-liquid piston is analysed, the theoretical equation and its time-averaged solution of pulsed liquid jet pump device efficiency are derived. The theoretical and experimental results show that the efficiency of transmission of energy and mass to use pulsed jet is greatly raised, compared with steady jet, in the same device of liquid jet pump. The calculating results of time-averaged efficiency of pulsed liquid jet pump are approximately in agreement with the experimental results in our and foreign countries

  12. Experimental and theoretical studies of cylindrical Hall thrusters

    International Nuclear Information System (INIS)

    Smirnov, Artem; Raitses, Yegeny; Fisch, Nathaniel J.

    2007-01-01

    The Hall thruster is a mature electric propulsion device that holds considerable promise in terms of the propellant saving potential. The annular design of the conventional Hall thruster, however, does not naturally scale to low power. The efficiency tends to be lower and the lifetime issues are more aggravated. Cylindrical geometry Hall thrusters have lower surface-to-volume ratio than conventional thrusters and, thus, seem to be more promising for scaling down. The cylindrical Hall thruster (CHT) is fundamentally different from the conventional design in the way the electrons are confined and the ion space charge is neutralized. The performances of both the large (9-cm channel diameter, 600-1000 W) and miniaturized (2.6-cm channel diameter, 50-300 W) CHTs are comparable with those of the state-of-the-art conventional (annular) design Hall thrusters of similar sizes. A comprehensive experimental and theoretical study of the CHT physics has been conducted, addressing the questions of electron cross-field transport, propellant ionization, plasma-wall interaction, and formation of the electron distribution function. Probe measurements in the harsh plasma environment of the microthruster were performed. Several interesting effects, such as the unusually high ionization efficiency and enhanced electron transport, were observed. Kinetic simulations suggest the existence of the strong fluctuation-enhanced electron diffusion and predict the non-Maxwellian shape of the electron distribution function. Through the acquired understanding of the new physics, ways for further optimization of this means for low-power space propulsion are suggested. Substantial flexibility in the magnetic field configuration of the CHT is the key tool in achieving the high-efficiency operation

  13. a Theoretical Study of Coherent Structures in Nonneutral Plasma Columns

    Science.gov (United States)

    Lund, Steven M.

    A ubiquitous feature of experimental and computer simulation studies of magnetically confined pure electron plasmas in cylindrical confinement devices is the formation of nonaxisymmetric (partial/partial theta ne 0) rotating equilibria. In this dissertation, nonaxisymmetric rotating equilibria are investigated theoretically for strongly magnetized, low-density (omega_sp{pe} {2}/omega_sp{ce}{2 } guiding-center model in the cold-fluid limit (the continuity and Poisson equations) that treats the electrons as a massless fluid (m_{e} to 0) with E times B flow velocity V _{e} = -(c/B_0)nablaphi times {bf e}_{z}. Within this model, general rotating equilibria with electron density (n_{e} equiv n_{R}(r,theta-omega _{r}t) and electrostatic potential phi equiv phi_{R }(r,theta-omega_{r}t) have the property that the electron density is functionally related to the streamfunction psi _{R} = -ephi_{R} + omega_{r}(eB_0/2c)r^2 by n_{R} = n_{R }(psi_{R}). The streamfunction psi_{R} satisfies the nonlinear equilibrium equation nabla ^2psi_{R} = -4pi e^2n _{R}(psi_{R}) + 2omega_{r}eB_0/c with psi_{R} = omega _{r}(eB_0/2c)r_sp{w }{2} equiv psi_{w } = const. on the cylindrical wall at r = r_{w}. A general methodology for the solution of this equilibrium system is presented and several properties of rotating equilibria are analyzed. Following this analysis, two classes of nonaxisymmetric equilibria are investigated. These two classes of equilibria can have large amplitude (strongly nonaxisymmetric). First, a class of vortex-like rotating equilibria is analyzed that is characterized by a structured density profile that fills a confinement geometry with an inner conducting cylinder at radius r = r_{I} Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253 -1690.).

  14. Theoretical and spectroscopic studies of a tricyclic antidepressant, imipramine hydrochloride

    Science.gov (United States)

    Sagdinc, S. G.; Azkeskin, Caner; Eşme, A.

    2018-06-01

    Imipramine hydrochloride ([H-IMI]Cl), C19H24N2.HCl, is the prototypic tricyclic antidepressant (TCA) inhibitor of norepinephrine and serotonin neuronal reuptake. The molecular structure, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, linear and non-linear optical (NLO) properties of [H-IMI]Cl have been investigated using the density functional theory (DFT) calculations with the B3LYP level at the 6‒311++G(d,p) basis set. The UV-Vis spectra for [H-IMI]Cl were experimentally studied in water and methanol. TD‒DFT calculations in water and methanol were employed to investigate the absorption wavelengths (λ), excitation energies (E), and oscillator strengths (f) for the UV-Vis analysis and the major contributions to the electronic transitions. From NBO analysis, the orbitals with the stabilization energy E(2) of 192.15 kcal/mol are π*(C5sbnd C18) as donor NBO and π*(C19sbnd C20) as acceptor NBO. The FT‒IR (4000‒400 cm-1) and FT‒Raman (3500-50 cm-1) spectra have been measured and analyzed. The assignment of bands observed vibrational spectra have been made by comparison of its calculated theoretical vibrational frequencies obtained using the DFT/B3LYP/6‒311++G(d,p) method. The detailed vibrational assignments were performed with the DFT calculation, and the potential energy distribution (PED) of [H-IMI]Cl was obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. The scaled frequencies resulted in good agreement with the observed spectral patterns.

  15. A Theoretical Framework for Studying Adolescent Contraceptive Use.

    Science.gov (United States)

    Urberg, Kathryn A.

    1982-01-01

    Presents a theoretical framework for viewing adolescent contraceptive usage. The problem-solving process is used for developmentally examining the competencies that must be present for effective contraceptive use, including: problem recognition, motivation, generation of alternatives, decision making and implementation. Each aspect is discussed…

  16. Experimental and theoretical study of magnetohydrodynamic ship models.

    Directory of Open Access Journals (Sweden)

    David Cébron

    Full Text Available Magnetohydrodynamic (MHD ships represent a clear demonstration of the Lorentz force in fluids, which explains the number of students practicals or exercises described on the web. However, the related literature is rather specific and no complete comparison between theory and typical small scale experiments is currently available. This work provides, in a self-consistent framework, a detailed presentation of the relevant theoretical equations for small MHD ships and experimental measurements for future benchmarks. Theoretical results of the literature are adapted to these simple battery/magnets powered ships moving on salt water. Comparison between theory and experiments are performed to validate each theoretical step such as the Tafel and the Kohlrausch laws, or the predicted ship speed. A successful agreement is obtained without any adjustable parameter. Finally, based on these results, an optimal design is then deduced from the theory. Therefore this work provides a solid theoretical and experimental ground for small scale MHD ships, by presenting in detail several approximations and how they affect the boat efficiency. Moreover, the theory is general enough to be adapted to other contexts, such as large scale ships or industrial flow measurement techniques.

  17. Experimental and theoretical study of magnetohydrodynamic ship models.

    Science.gov (United States)

    Cébron, David; Viroulet, Sylvain; Vidal, Jérémie; Masson, Jean-Paul; Viroulet, Philippe

    2017-01-01

    Magnetohydrodynamic (MHD) ships represent a clear demonstration of the Lorentz force in fluids, which explains the number of students practicals or exercises described on the web. However, the related literature is rather specific and no complete comparison between theory and typical small scale experiments is currently available. This work provides, in a self-consistent framework, a detailed presentation of the relevant theoretical equations for small MHD ships and experimental measurements for future benchmarks. Theoretical results of the literature are adapted to these simple battery/magnets powered ships moving on salt water. Comparison between theory and experiments are performed to validate each theoretical step such as the Tafel and the Kohlrausch laws, or the predicted ship speed. A successful agreement is obtained without any adjustable parameter. Finally, based on these results, an optimal design is then deduced from the theory. Therefore this work provides a solid theoretical and experimental ground for small scale MHD ships, by presenting in detail several approximations and how they affect the boat efficiency. Moreover, the theory is general enough to be adapted to other contexts, such as large scale ships or industrial flow measurement techniques.

  18. Coordination to transition metal surfaces : a theoretical study

    NARCIS (Netherlands)

    Santen, van R.A.

    1985-01-01

    A theoretical framework is developed that describes the chemisorption of CO to transition metal surfaces analogous to the HOMO-LUMO concept of MO theory. An explanation is given for the exptl. observation that CO adsorbs on top at the (111), face of Pt, but bridge at the (111) face of Ni. One is due

  19. Theoretical study of diaquamalonatozinc(II) single crystal for ...

    Indian Academy of Sciences (India)

    MITESH CHAKRABORTY

    2017-11-28

    Nov 28, 2017 ... 2Laser and Spectroscopy Laboratory, Department of Applied Physics, Indian Institute of ... The aim of the present paper is to employ theoretical methods to investigate the zero field splitting .... using quantum chemistry computational models has ..... The authors are grateful to the Science and Engineer-.

  20. Case Study - Alpha

    Directory of Open Access Journals (Sweden)

    Stephen Leybourne

    2016-11-01

    Full Text Available This case study was developed from an actual scenario by Dr. Steve Leybourne of Boston University.  The case documents the historical evolution of an organization, and has been used successfully in courses dealing with organizational and cultural change, and the utilization of ‘soft skills’ in project-based management. This is a short case, ideal for classroom use and discussion.  The issues are easily accessible to students, and there is a single wide ranging question that allows for the inclusion of many issues surrounding strategic decision-making, and behavioural and cultural change. Alpha was one of the earlier companies in the USA to invest in large, edge-of-town superstores, with plentiful free vehicle parking, selling food and related household products. Alpha was created in the 1950s as a subsidiary of a major publicly quoted retail group.  It started business by opening a string of very large discount stores in converted industrial and warehouse premises in the south of the United States. In the early days shoppers were offered a limited range of very competitively priced products. When Alpha went public in 1981 it was the fourth largest food retailer in the US, selling an ever-widening range of food and non-food products.  Its success continued to be based on high volume, low margins and good value for money, under the slogan of ‘Alpha Price.’

  1. Preparation of theoretical scanning tunneling microscope images of adsorbed molecules: a theoretical study of benzene on the Cu(110) surface

    International Nuclear Information System (INIS)

    Shapter, J.G.; Rogers, B.L.; Ford, M.J.

    2003-01-01

    Full text: Since its development in 1982, the Scanning Tunneling Microscope (STM) has developed into a powerful tool for the study of surfaces and adsorbates. However, the utility of the technique can be further enhanced through the development of techniques for generating theoretical STM images. This is particularly true when studying molecules adsorbed on a substrate, as the results are often interpreted superficially due to an inadequate understanding of the orbital overlap probed in the experiment. A method of preparing theoretical scanning tunneling microscope (STM) images using comparatively inexpensive desktop computers and the commercially available CRYSTAL98 package is presented through a study of benzene adsorbed on the Cu(110) surface. Density Functional Theory (DFT) and Hartree-Fock (HF) methods are used to model clean Cu(110) slabs of various thicknesses and to simulate the adsorption of benzene onto these slabs. Eight possible orientations of benzene on the Cu(110) surface are proposed, and the optimum orientation according to the calculations is presented. Theoretical STM images of the Cu(110) surface and benzene adsorbed on the Cu(110) surface are compared with experimental STM images of the system from a published study. Significant differences are observed and are examined in detail

  2. NOx trade. Case studies

    International Nuclear Information System (INIS)

    Jantzen, J.

    2002-01-01

    Some of the questions with respect to the trade of nitrogen oxides that businesses in the Netherlands have to deal with are dealt with: should a business buy or sell rights for NOx emission; which measures must be taken to reduce NOx emission; how much must be invested; and how to deal with uncertainties with regard to prices. Simulations were carried out with the MOSES model to find the answers to those questions. Results of some case studies are presented, focusing on the chemical sector in the Netherlands. Finally, the financial (dis)advantages of NOx trade and the related uncertainties for a single enterprise are discussed [nl

  3. OBSESSIONS: CASE REPORT STUDY

    Directory of Open Access Journals (Sweden)

    Miloš Židanik

    2004-01-01

    Full Text Available Background. Obsessions are one of the most refractory psychiatric disorders. The therapeutic guidelines include a psychopharmacotherapy and the use of behavioural and supportive psychotherapy.Methods. This case report study presents a patient with a homicide obsessions at the forefront and narcissistic personality disorder in background. The use of analytical oriented psychotherapy, which helped to resolve axis-1 symptoms, is described.Conclusions. In the therapy of patients it is important to have the knowledge about the national therapeutic guidelines and critical distance toward them as well. Which therapy to use should be decided by the individual patient’s needs.

  4. Canister displacement in KBS-3V. A theoretical study

    International Nuclear Information System (INIS)

    Boergesson, Lennart; Hernelind, Jan

    2006-02-01

    The vertical displacement of the canister in the KBS-3V concept has been studied in a number of consolidation and creep calculations using the FE-program ABAQUS. The creep model used for the calculations is based on Singh-Mitchell's creep theory, which has been adapted to and verified for the buffer material MX-80 in earlier tests. A porous elastic model with Drucker-Prager plasticity has been used for the consolidation calculations. For simplicity the buffer has been assumed to be water saturated from start. In one set of calculations only the consolidation and creep in the buffer without considering the interaction with the backfill was studied. In the other set of calculations the interaction with the backfill was included for a backfill consisting of an in situ compacted mixture of 30% bentonite and 70% crushed rock. The motivation to also study the behaviour of the buffer alone was that the final choice of backfill material and backfilling technique is not made yet so that set of calculations simulates a backfill that has identical properties with the buffer. The two cases represent two extreme cases, one with a backfill that has a low stiffness and the lowest allowable swelling pressure and one that has the highest possible swelling pressure and stiffness. The base cases in the calculations correspond to the final average density at saturation of 2,000 kg/m 3 with the expected swelling pressure of 7 MPa in a buffer. In order to study the sensitivity of the system to loss in bentonite mass and swelling pressure seven additional calculations were done with reduced swelling pressure down to 80 kPa corresponding to a density at water saturation of about 1,500 kg/m 3 . The calculations included two stages, where the first stage models the swelling and consolidation that takes place in order for the buffer to reach force equilibrium. This stage takes place during the saturation phase and the subsequent consolidation/swelling phase. The second stage models the

  5. Canister displacement in KBS-3V. A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Boergesson, Lennart [Clay Technology AB, Lund (Sweden); Hernelind, Jan [FEMTech AB, Vaesteraas (Sweden)

    2006-02-15

    The vertical displacement of the canister in the KBS-3V concept has been studied in a number of consolidation and creep calculations using the FE-program ABAQUS. The creep model used for the calculations is based on Singh-Mitchell's creep theory, which has been adapted to and verified for the buffer material MX-80 in earlier tests. A porous elastic model with Drucker-Prager plasticity has been used for the consolidation calculations. For simplicity the buffer has been assumed to be water saturated from start. In one set of calculations only the consolidation and creep in the buffer without considering the interaction with the backfill was studied. In the other set of calculations the interaction with the backfill was included for a backfill consisting of an in situ compacted mixture of 30% bentonite and 70% crushed rock. The motivation to also study the behaviour of the buffer alone was that the final choice of backfill material and backfilling technique is not made yet so that set of calculations simulates a backfill that has identical properties with the buffer. The two cases represent two extreme cases, one with a backfill that has a low stiffness and the lowest allowable swelling pressure and one that has the highest possible swelling pressure and stiffness. The base cases in the calculations correspond to the final average density at saturation of 2,000 kg/m{sup 3} with the expected swelling pressure of 7 MPa in a buffer. In order to study the sensitivity of the system to loss in bentonite mass and swelling pressure seven additional calculations were done with reduced swelling pressure down to 80 kPa corresponding to a density at water saturation of about 1,500 kg/m{sup 3}. The calculations included two stages, where the first stage models the swelling and consolidation that takes place in order for the buffer to reach force equilibrium. This stage takes place during the saturation phase and the subsequent consolidation/swelling phase. The second stage

  6. Theoretical and experimental study of microstrip-to-slot line uniplanar transition

    Science.gov (United States)

    Yook, Jong-Gwan; Dib, Nihad I.; Katehi, Linda P. B.; Simons, Rainee N.; Taub, Susan R.

    1994-05-01

    Recent advances in MMCI technology make it possible to construct transitions from CPW-to-microstrip with via hole, microstrip-to-slot line and microshield line-to-CPW all of which have potential applications in the feed network of antennas. In this study we investigate the characteristics of the microstrip-to-slot line uniplanar transition using the finite element methods (FEM) and finite difference time domain (FDTD) techniques, and compared the theoretical results with the measurements. In both cases, the results agree with the measurements within a few percent.

  7. Spectroscopic Analysis of Neurotransmitters: A Theoretical and Experimental Raman Study

    Science.gov (United States)

    Alonzo, Matthew

    Surface-enhanced Raman spectroscopy (SERS) was applied to investigate the feasibility in the detection and monitoring of the dopamine (DA) neurotransmitter adsorbed onto silver nanoparticles (Ag NPs) at 10-11 molar, a concentration far below physiological levels. In addition, density functional theory (DFT) calculations were obtained with the Gaussian-09 analytical suite software to generate the theoretical molecular configuration of DA in its neutral, cationic, anionic, and dopaminequinone states for the conversion of computer-simulated Raman spectra. Comparison of theoretical and experimental results show good agreement and imply the presence of dopamine in all of its molecular forms in the experimental setting. The dominant dopamine Raman bands at 750 cm-1 and 795 cm-1 suggest the adsorption of dopaminequinone onto the silver nanoparticle surface. The results of this experiment give good insight into the applicability of using Raman spectroscopy for the biodetection of neurotransmitters.

  8. Theoretical study of reaction dynamics in radiation chemistry

    International Nuclear Information System (INIS)

    Tachiya, Masanori

    2008-01-01

    The period from late 1950's to early 1970's was golden age of radiation chemistry. During this period the hydrated electron was discovered, various new phenomena were found in ionic processes in liquid hydrocarbons, and the trapped electron and electron tunneling were discovered in organic glasses. In those days radiation chemistry was a vast treasure-house of theoretical problems. We could find not only problems special to radiation chemistry but also many problems interesting as general physical chemistry. In this review I explain how some theoretical problems discovered in the field of radiation chemistry have evolved into those of general physical chemistry, with special emphasis on my own work. (author)

  9. An Experimental and Theoretical Study on Cavitating Propellers.

    Science.gov (United States)

    1982-10-01

    34 And Identfyp eV &to" nMeeJ cascade flow theoretical supercavitating flow performance prediction method partially cavitating flow supercavitating ...the present work was to develop an analytical tool for predicting the off-design performance of supercavitating propellers over a wide range of...operating conditions. Due to the complex nature of the flow phenomena, a lifting line theory sirply combined with the two-dimensional supercavitating

  10. Theoretical studies on sRNA-mediated regulation in bacteria

    Science.gov (United States)

    Chang, Xiao-Xue; Xu, Liu-Fang; Shi, Hua-Lin

    2015-12-01

    Small RNA(sRNA)-mediated post-transcriptional regulation differs from protein-mediated regulation. Through base-pairing, sRNA can regulate the target mRNA in a catalytic or stoichiometric manner. Some theoretical models were built for comparison of the protein-mediated and sRNA-mediated modes in the steady-state behaviors and noise properties. Many experiments demonstrated that a single sRNA can regulate several mRNAs, which causes crosstalk between the targets. Here, we focus on some models in which two target mRNAs are silenced by the same sRNA to discuss their crosstalk features. Additionally, the sequence-function relationship of sRNA and its role in the kinetic process of base-pairing have been highlighted in model building. Project supported by the National Basic Research Program of China (Grant No. 2013CB834100), the National Natural Science Foundation of China (Grant Nos. 11121403 and 11274320), the Open Project Program of State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, China (Grant No. Y4KF171CJ1), the National Natural Science Foundation for Young Scholar of China (Grant No. 11304115), and the China Postdoctoral Science Foundation (Grant No. 2013M541282).

  11. A theoretical and experimental EPFM study of cracks emanating from a hole

    International Nuclear Information System (INIS)

    Broekhoven, M.J.G.

    1978-01-01

    Results are presented of a combined theoretical and experimental study on the onset of crack extension in the EPFM regime for through cracks emanating from a circular hole in a plate under tensile load, with emphasis on the applicability of the J-concept for predicting such extensions. This configuration was selected both because of its general importance and as a first approximation for a nozzle-to-vessel geometry. Theoretical investigations consisted of elastic-plastic finite element computations both for 3-point bend specimens and for plate geometry. J values were calculated using the contour-integral definition for J, and by the method of virtual crack extension. The applicability of simplified analytical approximations for J was also investigated. COD data were derived from finite element computed displacements. Experimental investigations included Jsub(Ic) tests on a series of bend specimens and crack extensions tests on a series of cracked perforated plate models. For practical reasons aluminium 2024-T 351 was selected as a suitable model material within the aims of the study. Onset of crack extension was determined by the heat-tinting procedure throughout the experiments, in some cases supplemented by fractographic investigations. The various theoretical solutions and experimental observations were compared and a number of conclusions were drawn. (author)

  12. Hydroxyl radical induced transformation of phenylurea herbicides: A theoretical study

    International Nuclear Information System (INIS)

    Mile, Viktória; Harsányi, Ildikó; Kovács, Krisztina; Földes, Tamás; Takács, Erzsébet; Wojnárovits, László

    2017-01-01

    Aromatic ring hydroxylation reactions occurring during radiolysis of aqueous solutions are studied on the example of phenylurea herbicides by Density Functional Theory calculations. The effect of the aqueous media is taken into account by using the Solvation Model Based on Density model. Hydroxyl radical adds to the ring because the activation free energies (0.4–47.2 kJ mol −1 ) are low and also the Gibbs free energies have high negative values ((−27.4) to (−5.9) kJ mol −1 ). According to the calculations in most of cases the ortho- and para-addition is preferred in agreement with the experimental results. In these reactions hydroxycyclohexadienyl type radicals form. In a second type reaction, when loss of chlorine atom takes place, OH/Cl substitution occurs without cyclohexadienyl type intermediate. - Highlights: • Attack of • OH to aniline, phenol, fenuron, monuron, diuron was studied by DFT. • Ortho-para directing is suggested with –NH 2 , –OH and –NHCON(CH 3 ) 2 groups. • • OH addition to the ring gives hydroxycyclohexadienyl radical. • Attack at C-Cl leads to • OH/Cl substitution without cyclohexadienyl intermediate.

  13. Theoretical study of a melting curve for tin

    International Nuclear Information System (INIS)

    Feng, Xi; Ling-Cang, Cai

    2009-01-01

    The melting curve of Sn has been calculated using the dislocation-mediated melting model with the 'zone-linking method'. The results are in good agreement with the experimental data. According to our calculation, the melting temperature of γ-Sn at zero pressure is about 436 K obtained by the extrapolation of the method from the triple point of Sn. The results show that this calculation method is better than other theoretical methods for predicting the melting curve of polymorphic material Sn. (condensed matter: structure, thermal and mechanical properties)

  14. Theoretical study of ferroelectric nanoparticles using phase reconstructed electron microscopy

    Science.gov (United States)

    Phatak, C.; Petford-Long, A. K.; Beleggia, M.; De Graef, M.

    2014-06-01

    Ferroelectric nanostructures are important for a variety of applications in electronic and electro-optical devices, including nonvolatile memories and thin-film capacitors. These applications involve stability and switching of polarization using external stimuli, such as electric fields. We present a theoretical model describing how the shape of a nanoparticle affects its polarization in the absence of screening charges, and quantify the electron-optical phase shift for detecting ferroelectric signals with phase-sensitive techniques in a transmission electron microscope. We provide an example phase shift computation for a uniformly polarized prolate ellipsoid with varying aspect ratio in the absence of screening charges.

  15. Theoretical and experimental study on broadband terahertz atmospheric transmission characteristics

    International Nuclear Information System (INIS)

    Guo Shi-Bei; Zhong Kai; Wang Mao-Rong; Liu Chu; Xu De-Gang; Yao Jian-Quan; Xiao Yong; Wang Wen-Peng

    2017-01-01

    Broadband terahertz (THz) atmospheric transmission characteristics from 0 to 8 THz are theoretically simulated based on a standard Van Vleck–Weisskopf line shape, considering 1696 water absorption lines and 298 oxygen absorption lines. The influences of humidity, temperature, and pressure on the THz atmospheric absorption are analyzed and experimentally verified with a Fourier transform infrared spectrometer (FTIR) system, showing good consistency. The investigation and evaluation on high-frequency atmospheric windows are good supplements to existing data in the low-frequency range and lay the foundation for aircraft-based high-altitude applications of THz communication and radar. (paper)

  16. Theoretical study of Cherenkov radiation emission in anisotropic uniaxial crystals

    Energy Technology Data Exchange (ETDEWEB)

    Delbart, A; Derre, J

    1996-04-01

    A theoretical review of the Cherenkov radiation emission in uniaxial crystals is presented. The formalism of C. Muzicar in terms of energetic properties of the emitted waves are corrected. This formalism is used to simulate the Cherenkov radiation emission in a strongly birefringent sodium nitrate crystal (NaNO{sub 3}) and to investigate the consequences of the slight anisotropy of sapphire (Al{sub 2}O{sub 3}) on the design of the Optical Trigger. (author). 12 refs. Submitted to Physical Review, D (US).

  17. Thermodynamic analysis and theoretical study of a continuous operation solar-powered adsorption refrigeration system

    International Nuclear Information System (INIS)

    Hassan, H.Z.; Mohamad, A.A.

    2013-01-01

    Due to the intermittent nature of the solar radiation, the day-long continuous production of cold is a challenge for solar-driven adsorption cooling systems. In the present study, a developed solar-powered adsorption cooling system is introduced. The proposed system is able to produce cold continuously along the 24-h of the day. The theoretical thermodynamic operating cycle of the system is based on adsorption at constant temperature. Both the cooling system operating procedure as well as the theoretical thermodynamic cycle are described and explained. Moreover, a steady state differential thermodynamic analysis is performed for all components and processes of the introduced system. The analysis is based on the energy conservation principle and the equilibrium dynamics of the adsorption and desorption processes. The Dubinin–Astakhov adsorption equilibrium equation is used in this analysis. Furthermore, the thermodynamic properties of the refrigerant are calculated from its equation of state. The case studied represents a water chiller which uses activated carbon–methanol as the working pair. The chiller is found to produce a daily mass of 2.63 kg cold water at 0 °C from water at 25 °C per kg of adsorbent. Moreover, the proposed system attains a cooling coefficient of performance of 0.66. - Highlights: • A new continuous operation solar-driven adsorption refrigeration system is introduced. • The theoretical thermodynamic cycle is presented and explained. • A complete thermodynamic analysis is performed for all components and processes of the system. • Activated carbon–methanol is used as the working pair in the case study

  18. Theoretical and numerical study of heat transfer deterioration in HPLWR

    International Nuclear Information System (INIS)

    Palko, D.; Anglart, H.

    2007-01-01

    A numerical investigation of the Heat Transfer Deterioration (HTD) phenomena is performed using the low-Re k - ω turbulence model. Steady state Reynolds-averaged Navier-Stokes equations are solved together with equations for the transport of enthalpy and turbulence. Equations are solved for the supercritical water flow at different pressures, using water properties from the standard IAPWS tables. All cases are extensively validated against experimental data. The influence of buoyancy on the HTD is demonstrated for different mass flow rates in the heated pipes. Numerical results prove that the RANS low-Re turbulence modeling approach is fully capable to simulate the heat transfer in pipes with the water flow at supercritical pressures. A study of buoyancy influence shows that for the low mass flow rates of coolant, the influence of buoyancy forces on the heat transfer in heated pipes is significant. For the high flow rates, buoyancy influence could be neglected and there are clearly other mechanisms causing the decrease in heat transfer at high coolant flow rates. (author)

  19. Experimental and theoretical studies of metal vapor atoms

    International Nuclear Information System (INIS)

    Whitfield, S.B.; Wehlitz, Ralf; Martins, Michael

    2004-01-01

    Employing electron spectrometry in conjunction with tuneable synchrotron radiation, we will present a detailed examination of the photoionization dynamics of selected metal vapor atoms. In particular, this paper will focus on the relative partial cross sections of the atomic Li K-shell main and satellite (ionization with excitation) photoelectron lines in the region of the strong 1snln'l' autoionizing transitions, the atomic Sc 3d, 4s main and satellite photoelectron lines in the region of the 3p→3d giant resonance, and also the atomic Fe 3d, 4s main and satellite photoelectron lines in the same resonance region. Our experimental data for Sc and Fe will be compared to our state-of-the-art calculations based on the superposition of configuration method developed by Cowan (The Theory of Atomic Structure and Spectra. University of California Berkeley Press, Berkeley and Los Angeles, 1981). Our partial cross section measurements for Li and Sc will be complemented with measurements of the angular distribution parameter, β. In addition, our Li data will also be compared with recent R-matrix calculations (Phys. Rev. 57 (1998) 1045). In the case of Fe, we will also address the term dependent behavior of the partial cross sections on resonance. These results will highlight what can be achieved with today's technology and point the way towards future endeavors in the study of the photoionization dynamics of open-shell metal vapor atoms

  20. Crystal growth, characterization and theoretical studies of 4-aminopyridinium picrate

    Science.gov (United States)

    Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

    2015-01-01

    Single crystals of 4-aminopyridinium picrate (APP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1, v/v) containing equimolar quantities of 4-aminopyridine and picric acid. Structure is elucidated by single crystal XRD analysis and the crystal belongs to monoclinic system with four molecules in the unit cell (space group P21/c) and the cell parameter values are, a = 8.513 Å (±0.015), b = 11.33 Å (±0.02), c = 14.33 Å (±0.03) and β = 104.15° (±0.019), V = 1340 A3 (±6) with refined R factors R1 = 0.0053 and wR2 = 0.0126. The electron density mapping is interpreted to find coordinates for each atom in the crystallized molecules. The various functional groups present in the molecule are confirmed by FT-IR analysis. UV-visible spectral analysis was used to determine the band gap energy of 4-aminopyridinium picrate. Powder X-ray diffraction pattern reveals the crystallinity of the as-grown crystal and it closely resembles the simulated XRD from the single crystal XRD analysis. Scanning electron microscopy reveals the surface morphology of the grown crystal. Optimized geometry is derived by Hartree-Fock theory calculations and the first-order molecular hyperpolarizability (β), theoretically calculated bond length, bond angles and excited state energy from theoretical UV-vis spectrum were estimated.

  1. Theoretical and experimental studies of heavy liquid metal thermal hydraulics. Proceedings of a technical meeting

    International Nuclear Information System (INIS)

    2006-10-01

    Through the Nuclear Energy Department's Technical Working Group on Fast Reactors (TWG-FR), the IAEA provides a forum for exchange of information on national programmes, collaborative assessments, knowledge preservation, and cooperative research in areas agreed by the Member States with fast reactor and partitioning and transmutation development programmes (e.g. accelerator driven systems (ADS)). Trends in advanced fast reactor and ADS designs and technology development are periodically summarized in status reports, symposia, and seminar proceedings prepared by the IAEA to provide all interested IAEA Member States with balanced and objective information. The use of heavy liquid metals (HLM) is rapidly diffusing in different research and industrial fields. The detailed knowledge of the basic thermal hydraulics phenomena associated with their use is a necessary step for the development of the numerical codes to be used in the engineering design of HLM components. This is particularly true in the case of lead or lead-bismuth eutectic alloy cooled fast reactors, high power particle beam targets and in the case of the cooling of accelerator driven sub-critical cores where the use of computational fluid dynamic (CFD) design codes is mandatory. Periodic information exchange within the frame of the TWG-FR has lead to the conclusion that the experience in HLM thermal fluid dynamics with regard to both the theoretical/numerical and experimental fields was limited and somehow dispersed. This is the case, e.g. when considering turbulent exchange phenomena, free-surface problems, and two-phase flows. Consequently, Member States representatives participating in the 35th Annual Meeting of the TWG-FR (Karlsruhe, Germany, 22-26 April 2002) recommended holding a technical meeting (TM) on Theoretical and Experimental Studies of Heavy Liquid Metal Thermal Hydraulics. Following this recommendation, the IAEA has convened the Technical Meeting on Theoretical and Experimental Studies of

  2. A Theoretical Perspective on the Case Study Method

    Science.gov (United States)

    Çakmak, Zafer; Akgün, Ismail Hakan

    2018-01-01

    Ensuring that students reach the determined goals of the courses at the desired level is one of the primary goals of teaching. In order to achieve this purpose, educators use a variety of teaching strategies and methods, and teaching materials appropriate to the content and the subject of the courses in the teaching process. As a matter of fact,…

  3. Theoretical underpinnings of transformation: a case study | Blunt ...

    African Journals Online (AJOL)

    Encouraged by this information, the Faculty moved quickly towards creating viable new Programmes presented by multi disciplinary teams using innovative modes of delivery. The new strategy met with immediate success in some respects, less so in others. The article traces the ways in which the Faculty has continued to ...

  4. Theoretical study of a flat eddy current probe

    International Nuclear Information System (INIS)

    Bouchard, A.; Dumont-Fillon, J.; Labbe, G.

    1976-01-01

    A mathematical model for the computation of the impedance of an eddy current probe has been determined in the case of flat product testing. Various applications are discussed with particular emphasis on ferromagnetic materials [fr

  5. Theoretical Advanced Study Institute in Elementary Particle Physics

    CERN Document Server

    2017-01-01

    The program will consist of a pedagogical series of lectures and seminars. Lectures will be given over a four-week period, three or four lectures per day, Monday through Friday. The audience will be composed primarily of advanced theoretical graduate students. Experimentalists with a strong background in theory are also encouraged to apply. Some post-doctoral fellows will be admitted, but preference will be given to applicants who will not have received their Ph.D. before 2017. The minimum background needed to get full benefit of TASI is a knowledge of quantum field theory (including RGEs) and familiarity with the Standard Model. Some familiarity with SUSY would be helpful. We hope to provide some subsidy, but students will need partial support from other sources. Rooms, meals, and access to all facilities will be provided at reasonable rates in beautifully located dormitories at the University of Colorado.

  6. Supplement to final report for ''Theoretical studies in tokamaks''

    International Nuclear Information System (INIS)

    McBride, J.B.

    1992-07-01

    In a previous report we summarized the results obtained for Task I of Contract Number AC03-88ER53270 for the two-year period of performance of the work supported by the contract. That report constituted the final report for Task 1. Since then, the contract was extended and the funding for Task I was incremented with $35K of new funds. The purpose for incrementing the contract was to begin a collaboration with the PBX-M group at Princeton Plasma Physics Laboratory (PPPL) in the area of ion Bernstein wave (IBW) effects in the PBX-M experiment. This report summarizes the initial results of that collaboration obtained under the incremental continuation funding. In the intervening period, experimental and theoretical program directions changed so that no further funds were committed to Task 1

  7. A theoretical study on a convergence problem of nodal methods

    Energy Technology Data Exchange (ETDEWEB)

    Shaohong, Z.; Ziyong, L. [Shanghai Jiao Tong Univ., 1954 Hua Shan Road, Shanghai, 200030 (China); Chao, Y. A. [Westinghouse Electric Company, P. O. Box 355, Pittsburgh, PA 15230-0355 (United States)

    2006-07-01

    The effectiveness of modern nodal methods is largely due to its use of the information from the analytical flux solution inside a homogeneous node. As a result, the nodal coupling coefficients depend explicitly or implicitly on the evolving Eigen-value of a problem during its solution iteration process. This poses an inherently non-linear matrix Eigen-value iteration problem. This paper points out analytically that, whenever the half wave length of an evolving node interior analytic solution becomes smaller than the size of that node, this non-linear iteration problem can become inherently unstable and theoretically can always be non-convergent or converge to higher order harmonics. This phenomenon is confirmed, demonstrated and analyzed via the simplest 1-D problem solved by the simplest analytic nodal method, the Analytic Coarse Mesh Finite Difference (ACMFD, [1]) method. (authors)

  8. Road Surfaces And Earthquake Engineering: A Theoretical And Experimental Study

    International Nuclear Information System (INIS)

    Pratico, Filippo Giammaria

    2008-01-01

    As is well known, road surfaces greatly affect vehicle-road interaction. As a consequence, road surfaces have a paramount influence on road safety and pavement management systems. On the other hand, earthquakes produce deformations able to modify road surface structure, properties and performance. In the light of these facts, the main goal of this paper has been confined into the modelling of road surface before, during and after the seismic event. The fundamentals of road surface texture theory have been stated in a general formulation. Models in the field of road profile generation and theoretical properties, before, during and after the earthquake, have been formulated and discussed. Practical applications can be hypothesised in the field of vehicle-road interaction as a result of road surface texture derived from deformations and accelerations caused by seismic or similar events

  9. Goiania incident case study

    International Nuclear Information System (INIS)

    Petterson, J.S.

    1988-06-01

    The reasons for wanting to document this case study and present the findings are simple. According to USDOE technical risk assessments (and our own initial work on the Hanford socioeconomic study), the likelihood of a major accident involving exposure to radioactive materials in the process of site characterization, construction, operation, and closure of a high-level waste repository is extremely remote. Most would agree, however, that there is a relatively high probability that a minor accident involving radiological contamination will occur sometime during the lifetime of the repository -- for example, during transport, at an MRS site or at the permanent site itself during repacking and deposition. Thus, one of the major concerns of the Yucca Mountain Socioeconomic Study is the potential impact of a relatively minor radiation-related accident. A large number of potential impact of a relatively minor radiation-related accident. A large number of potential accident scenarios have been under consideration (such as a transportation or other surface accident which results in a significant decline in tourism, the number of conventions, or the selection of Nevada as a retirement residence). The results of the work in Goiania make it clear, however, that such a significant shift in established social patterns and trends is not likely to occur as a direct outcome of a single nuclear-related accident (even, perhaps, a relatively major one), but rather, are likely to occur as a result of the enduring social interpretations of such an accident -- that is, as a result of the process of understanding, communicating, and socially sustaining a particular set of associations with respect to the initial incident

  10. FMCT verification: Case studies

    International Nuclear Information System (INIS)

    Hui Zhang

    2001-01-01

    Full text: How to manage the trade-off between the need for transparency and the concern about the disclosure of sensitive information would be a key issue during the negotiations of FMCT verification provision. This paper will explore the general concerns on FMCT verification; and demonstrate what verification measures might be applied to those reprocessing and enrichment plants. A primary goal of an FMCT will be to have the five declared nuclear weapon states and the three that operate unsafeguarded nuclear facilities become parties. One focus in negotiating the FMCT will be verification. Appropriate verification measures should be applied in each case. Most importantly, FMCT verification would focus, in the first instance, on these states' fissile material production facilities. After the FMCT enters into force, all these facilities should be declared. Some would continue operating to produce civil nuclear power or to produce fissile material for non- explosive military uses. The verification measures necessary for these operating facilities would be essentially IAEA safeguards, as currently being applied to non-nuclear weapon states under the NPT. However, some production facilities would be declared and shut down. Thus, one important task of the FMCT verifications will be to confirm the status of these closed facilities. As case studies, this paper will focus on the verification of those shutdown facilities. The FMCT verification system for former military facilities would have to differ in some ways from traditional IAEA safeguards. For example, there could be concerns about the potential loss of sensitive information at these facilities or at collocated facilities. Eventually, some safeguards measures such as environmental sampling might be seen as too intrusive. Thus, effective but less intrusive verification measures may be needed. Some sensitive nuclear facilities would be subject for the first time to international inspections, which could raise concerns

  11. Correction: Experimental and theoretical studies of nanofluid thermal conductivity enhancement: a review

    Directory of Open Access Journals (Sweden)

    Kleinstreuer Clement

    2011-01-01

    Full Text Available Abstract Correction to Kleinstreuer C, Feng Y: Experimental and theoretical studies of nanofluid thermal conductivity enhancement: a review. Nanoscale Research Letters 2011, 6:229.

  12. Theoretical study of turbulent channel flow - Bulk properties, pressure fluctuations, and propagation of electromagnetic waves

    Science.gov (United States)

    Canuto, V. M.; Hartke, G. J.; Battaglia, A.; Chasnov, J.; Albrecht, G. F.

    1990-01-01

    In this paper, we apply two theoretical turbulence models, DIA and the recent GISS model, to study properties of a turbulent channel flow. Both models provide a turbulent kinetic energy spectral function E(k) as the solution of a non-linear equation; the two models employ the same source function but different closures. The source function is characterized by a rate n sub s (k) which is derived from the complex eigenvalues of the Orr-Sommerfeld (OS) equation in which the basic flow is taken to be of a Poiseuille type. The O-S equation is solved for a variety of Reynolds numbers corresponding to available experimental data. A physical argument is presented whereby the central line velocity characterizing the basic flow, U0 sup L, is not to be identified with the U0 appearing in the experimental Reynolds number. The theoretical results are compared with two types of experimental data: (1) turbulence bulk properties, and (2) properties that depend strongly on the structure of the turbulence spectrum at low wave numbers. The only existing analytical expression for Pi (k) cannot be used in the present case because it applies to the case of a flat plate, not a finite channel.

  13. Brand Extension: a Case Study of Starbucks

    OpenAIRE

    Bokii, Artem

    2017-01-01

    The thesis investigates the topic of brand extension and its importance in the business practice of companies. The theoretical part of the research outlines the key theoretical aspects related to brand and brand extension. The practical part investigates the case study of Starbucks brand extension and compares it with other famous brand extension cases. The paper illustrates how Starbucks brand extension from coffee onto the ice cream market had been successful on the initial stage, and how i...

  14. Final report on case studies

    DEFF Research Database (Denmark)

    Ljungberg, Daniel; McKelvey, Maureen; Lassen, Astrid Heidemann

    2012-01-01

    Case study as a research design means investigating a single or multiple instance(s) or setting(s) (i.e. a case) and its entire context to explain a phenomenon and its processes. This is achieved through detailed understanding, usually comprised of multiple sources of information. In this way, case...... studies attempt to provide as a complete an understanding of a (complex) phenomenon as possible. Within the AEGIS project, survey and case study research are complementary. They are complementary in the sense that the former can provide more generalizable evidence on a phenomenon in terms of cross......-sectional data, while the latter can provide more in-depth (qualitative) understanding on specific issues. In systematically examining the case studies, however, this report goes beyond a typical single case study. Here we provide a synthesis of 86 case studies. Multiple case studies, following similar focus...

  15. 425 Case study

    African Journals Online (AJOL)

    Marinda

    Anaesthesia management of acute aortic dissection type B in ... of a severe, constant abdominal and chest pain radiating to the ... Continuous spinal anaesthesia was induced ... these cases surgical intervention is critical.1,2 Type B of AAD is.

  16. Centrifugation. A theoretical study of oxygen enrichment by centrifugation

    Energy Technology Data Exchange (ETDEWEB)

    Kierkegaard, P.; Raetz, E.

    1998-12-01

    In the present paper we first investigate what happens if we fill a cylinder with air, close it and rotate it. The results show that no matter which peripheral speed is used, it is not possible by means of the radial separation effect alone, to enrich the oxygen concentration from the previous 21% to more then 23.3%, which is of no practical value. In case of a too low enrichment in one centrifuge, the wanted material from this centrifuge can be used as an input for a second centrifuge and so on, in this way forming a cascade of centrifuges. Oxygen will be enriched in each step, until the desired concentration is reached. Cascading was the technology in the very beginning by enrichment plants for uraniumhexaflouride, used for atomic weapons and nuclear power plants. In this study we try to avoid cascading by aiming for higher separation factors. Therefore, we next investigate the possibilities of using a countercurrent centrifuge where in principle the enriched gas is subjected to several centrifugation in the same centrifuge. The calculations show, that in this way it is possible to produce nearly a 100% pure oxygen (polluted with some heavier molecules like argon) in one machine. Our third step was to calculate the amount of oxygen produced per hour. Using a countercurrent centrifuge of the Zippe type, 100 cm high and 20 cm in diameter, it is or will be possible in the near future to produce 17 g enriched air per hour enriched to 50% oxygen. That corresponds to processing 1 m{sup 3} atmospherical air in the period of approximately 24 hours. This is not very impressive. Our fourth step was to estimate the amount of power used for producing this amount of oxygen. A rough, but complicated, estimate shows that the power consumption at the production level will be about the double of the consumption used today. The overall conclusion is, that centrifugation as a production method for oxygen (or nitrogen) will not be competitive with the currently used method in the

  17. Generation, structure and reactivity of arynes: A theoretical study

    Indian Academy of Sciences (India)

    the negative charge on the ring nitrogen with its lone pair directs the base to the ... For case 4c, the electron-donating resonance effect of Z makes the p-carbon ... AM1 indices were framed to compare the acidities of o- and p-hydrogens of ...

  18. Theoretical studies in medium-energy nuclear and hadronic physics

    International Nuclear Information System (INIS)

    Horowitz, C.J.; Macfarlane, M.H.; Matsui, T.; Serot, B.D.

    1993-01-01

    A proposal for theoretical nuclear physics research is made for the period April 1, 1993 through March 31, 1996. Research is proposed in the following areas: relativistic many-body theory of nuclei and nuclear matter, quasifree electroweak scattering and strange quarks in nuclei, dynamical effects in (e,e'p) scattering at large momentum transfer, investigating the nucleon's parton sea with polarized leptoproduction, physics of ultrarelativistic nucleus endash nucleus collisions, QCD sum rules and hadronic properties, non-relativistic models of nuclear reactions, and spin and color correlations in a quark-exchange model of nuclear matter. Highlights of recent research, vitae of principal investigators, and lists of publications and invited talks are also given. Recent research dealt primarily with medium-energy nuclear physics, relativistic theories of nuclei and the nuclear response, the nuclear equation of state under extreme conditions, the dynamics of the quark endash gluon plasma in relativistic heavy-ion collisions, and theories of the nucleon endash nucleon force

  19. Theoretical and Experimental Studies of Elementary Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Evans, Harold G [Indiana University; Kostelecky, V Alan [Indiana University; Musser, James A [Indiana University

    2013-07-29

    The elementary particle physics research program at Indiana University spans a broad range of the most interesting topics in this fundamental field, including important contributions to each of the frontiers identified in the recent report of HEPAP's Particle Physics Prioritization Panel: the Energy Frontier, the Intensity Frontier, and the Cosmic Frontier. Experimentally, we contribute to knowledge at the Energy Frontier through our work on the D0 and ATLAS collaborations. We work at the Intensity Frontier on the MINOS and NOvA experiments and participate in R&D for LBNE. We are also very active on the theoretical side of each of these areas with internationally recognized efforts in phenomenology both in and beyond the Standard Model and in lattice QCD. Finally, although not part of this grant, members of the Indiana University particle physics group have strong involvement in several astrophysics projects at the Cosmic Frontier. Our research efforts are divided into three task areas. The Task A group works on D0 and ATLAS; Task B is our theory group; and Task C contains our MINOS, NOvA, and LBNE (LArTPC) research. Each task includes contributions from faculty, senior scientists, postdocs, graduate and undergraduate students, engineers, technicians, and administrative personnel. This work was supported by DOE Grant DE-FG02-91ER40661. In the following, we describe progress made in the research of each task during the final period of the grant, from November 1, 2009 to April 30, 2013.

  20. Experimental and theoretical studies of 3-benzyloxy-2-nitropyridine

    Science.gov (United States)

    Sun, Wenting; Cui, Yu; Liu, Huimin; Zhao, Haitao; Zhang, Wenqin

    2012-10-01

    The structure of 3-benzyloxy-2-nitropyridine has been investigated both experimentally and theoretically. The X-ray crystallography results show that the nitro group is tilted out of the pyridine ring plane by 66.4(4)°, which is mainly attributed to the electron-electron repulsions of the lone pairs in O atom of the 3-benzyloxy moiety with O atom in nitro group. An interesting centrosymmetric π-stacking molecular pair has been found in the crystalline state, which results in the approximate coplanarity of the pyridine ring with the benzene ring. The calculated results show that the dihedral angle between the nitro group and pyridine ring from the X3LYP method is much closer to the experimental data than that from the M06-2X one. The existing two conformational isomers of 3-benzyloxy-2-nitropyridine with equal energy explain well the disorder of the nitro group at room temperature. In addition, the vibrational frequencies are also calculated by the X3LYP and M06-2X methods and compared with the experimental results. The prediction from the X3LYP method coincides with the locations of the experimental frequencies well.

  1. Dissociation of the Phenylarsane Molecular Ion: A Theoretical Study

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sun Young; Choe, Joong Chul [Dongguk University, Seoul (Korea, Republic of)

    2010-09-15

    The potential energy surfaces (PESs) for the primary and secondary dissociations of the phenylarsane molecular ion (1a) were determined from the quantum chemical calculations using the G3(MP2)//B3LYP method. Several pathways for the loss of H· were determined and occurred though rearrangements as well as through direct bond cleavages. The kinetic analysis based on the PES for the primary dissociation showed that the loss of H{sub 2} was more favored than the loss of H·, but the H· loss competed with the H{sub 2} loss at high energies. The bicyclic isomer, 7-arsa-norcaradiene radical cation, was formed through the 1,2 shift of an α-H of 1a and played an important role as an intermediate for the further rearrangements in the loss of H· and the losses of As· and AsH. The reaction pathways for the formation of the major products in the secondary dissociations of [M-H]{sup +} and [M-H{sub 2}]{sup +·} were examined. The theoretical prediction explained the previous experimental results for the dissociation at high energies but not the dissociation at low energies.

  2. Heat conduction in graphene: experimental study and theoretical interpretation

    International Nuclear Information System (INIS)

    Ghosh, S; Nika, D L; Pokatilov, E P; Balandin, A A

    2009-01-01

    We review the results of our experimental investigation of heat conduction in suspended graphene and offer a theoretical interpretation of its extremely high thermal conductivity. The direct measurements of the thermal conductivity of graphene were performed using a non-contact optical technique and special calibration procedure with bulk graphite. The measured values were in the range of ∼3000-5300 W mK -1 near room temperature and depended on the lateral dimensions of graphene flakes. We explain the enhanced thermal conductivity of graphene as compared to that of bulk graphite basal planes by the two-dimensional nature of heat conduction in graphene over the whole range of phonon frequencies. Our calculations show that the intrinsic Umklapp-limited thermal conductivity of graphene grows with the increasing dimensions of graphene flakes and can exceed that of bulk graphite when the flake size is on the order of a few micrometers. The detailed theory, which includes the phonon-mode-dependent Gruneisen parameter and takes into account phonon scattering on graphene edges and point defects, gives numerical results that are in excellent agreement with the measurements for suspended graphene. Superior thermal properties of graphene are beneficial for all proposed graphene device applications.

  3. Optical gain coefficients of silicon: a theoretical study

    Science.gov (United States)

    Tsai, Chin-Yi

    2018-05-01

    A theoretical model is presented and an explicit formula is derived for calculating the optical gain coefficients of indirect band-gap semiconductors. This model is based on the second-order time-dependent perturbation theory of quantum mechanics by incorporating all the eight processes of photon/phonon emission and absorption between the band edges of the conduction and valence bands. Numerical calculation results are given for Si. The calculated absorption coefficients agree well with the existing fitting formula of experiment data with two modes of phonons: optical phonons with energy of 57.73 meV and acoustic phonons with energy of 18.27 meV near (but not exactly at) the zone edge of the X-point in the dispersion relation of phonons. These closely match with existing data of 57.5 meV transverse optical (TO) phonons at the X4-point and 18.6 meV transverse acoustic (TA) phonons at the X3-point of the zone edge. The calculated results show that the material optical gain of Si will overcome free-carrier absorption if the energy separation of quasi-Fermi levels between electrons and holes exceeds 1.15 eV.

  4. Theoretical and numerical study of an optimum design algorithm

    International Nuclear Information System (INIS)

    Destuynder, Philippe.

    1976-08-01

    This work can be separated into two main parts. First, the behavior of the solution of an elliptic variational equation is analyzed when the domain is submitted to a small perturbation. The case of inequations is also considered. Secondly the previous results are used for deriving an optimum design algorithm. This algorithm was suggested by the center-method proposed by Huard. Numerical results show the superiority of the method on other different optimization techniques [fr

  5. Archaeological culture and medieval ethnic community: theoretical and methodical problems of correlation (the case of medieval Bulgaria

    Directory of Open Access Journals (Sweden)

    Izmaylov Iskander L.

    2014-09-01

    Full Text Available Problems related to archaeological culture and ethnos comparison in the case of medieval Bulgaria are discussed in the article. According to the author, in recent years it has become evident that the traditional concept and methodology of the study of the Bulgars’ ethnogenesis and ethnic history are in contradiction with the facts accumulated. The methods of “archaeological ethno-genetics”, which dictated solving problems of ethnogenesis of the ancient population belonging to an archaeological culture in direct correlation with ethnicity, are currently being criticized. According to modern ideas about ethnos and ethnicity, ethnicity is based upon identity with a complex hierarchical nature. Contemporary methodology requires proceeding with the integrated study of the problems of ethnogenesis on the basis of archaeology and ethnology. This kind of analysis is based upon the study of the medieval Bulgar mentality as a source of information on key aspects of ethno-political ideas. The analysis of authentic historical sources, historiographical tradition elements and folklore materials makes it possible to reconstruct the basic ideas that were significant for an ethnic group. The archaeological culture of the population of Bulgaria is characterized by two clearly distinguished and interconnected elements – the common Muslim culture and that of the elite military “druzhina” (squad. These elements directly characterize the Bulgar ethno-political community. These theoretical conclusions and empirical research concerning the case of the medieval Bulgars’ ethnogenesis attest to the productivity of ethnological synthesis techniques on an interdisciplinary basis.

  6. Modalities of Generalization Through Single Case Studies.

    Science.gov (United States)

    Zittoun, Tania

    2017-06-01

    The value of case studies for theory building is still doubted in psychology. The paper argues for the importance of case studies and the possibility of generalizing from these for a specific sociocultural understanding of human development. The paper first clarifies the notion of abduction within case studies, drawing on pragmatists James and Peirce and expanding it with the work of Lewin, and argues that it is the core mechanism that allows generalization from case studies. The second section presents the possibility of generalizing from individual single case studies, for which not only the subjective perspective, but also the dynamics by which the social and cultural environment guide and enable the person's development, have to be accounted for. The third section elaborates the question of institutional case studies, where the challenge is to account both for institutional dynamics, and for persons' trajectories within; this is exemplified with an ongoing study on the process of obtaining citizenship in Switzerland. The paper briefly concludes by highlighting two possible implications of the paper, one concerning the process of theoretical reasoning, the other, the fact that sociocultural psychology could itself be seen as an institution in-the-making.

  7. Integrating Cross-Case Analyses and Process Tracing in Set-Theoretic Research: Strategies and Parameters of Debate

    Science.gov (United States)

    Beach, Derek; Rohlfing, Ingo

    2018-01-01

    In recent years, there has been increasing interest in the combination of two methods on the basis of set theory. In our introduction and this special issue, we focus on two variants of cross-case set-theoretic methods--"qualitative comparative analysis" (QCA) and typological theory (TT)--and their combination with process tracing (PT).…

  8. Theoretical study of H- stripping with a wiggler magnet

    International Nuclear Information System (INIS)

    Hutson, R.L.

    1991-01-01

    The first step for injecting protons into the LAMPF Proton Storage Ring (PSR) at LANL is to strip a beam of 800-MeV H - ions to H 0 with a 1.8-T dipole magnet. Because of the finite lifetime of energetic H - ions in the magnetic field, their trajectories bend before stripping causing the angular spread of the beam, and therefore its emittance, to grow during the stripping process. In the case of the PSR, the horizontal beam emittance grows by a factor of roughly three during injection. As a consequence, beam losses in the ring are significantly greater than they would be if there were not emittance growth. A speculative technique is proposed in which the beam divergence growth and resulting emittance growth is reduced by stripping the H - in a wiggler magnet whose transverse field alternates in direction as a function of position along the beam axis. The wiggler field configuration is adjusted so that the angular beam spread introduced during passage through one unidirectional-field increment of path is relatively small and so that 99.99% of the beam is stripped after passing through the whole magnet. With careful field design the net added angular beam spread is reduced because the incremental angular spreads are painted back and forth over the same small range. In the hypothetical case described, the calculated emittance growth and beam loss increase are significantly smaller than those calculated for a conventional stripper magnet. 3 refs., 3 figs

  9. Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

    Science.gov (United States)

    Ma, Q.

    2015-12-01

    The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS and IOS models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and

  10. Theoretical and computational studies of excitons in conjugated polymers

    Science.gov (United States)

    Barford, William; Bursill, Robert J.; Smith, Richard W.

    2002-09-01

    We present a theoretical and computational analysis of excitons in conjugated polymers. We use a tight-binding model of π-conjugated electrons, with 1/r interactions for large r. In both the weak-coupling limit (defined by W>>U) and the strong-coupling limit (defined by Wparticle models. We compare these to density matrix renormalization group (DMRG) calculations, and find good agreement in the extreme limits. We use these analytical results to interpret the DMRG calculations in the intermediate-coupling regime (defined by W~U), most applicable to conjugated polymers. We make the following conclusions. (1) In the weak-coupling limit the bound states are Mott-Wannier excitons, i.e., conduction-band electrons bound to valence-band holes. Singlet and triplet excitons whose relative wave functions are odd under a reflection of the relative coordinate are degenerate. Thus, the 2 1A+g and 1 3A-g states are degenerate in this limit. (2) In the strong-coupling limit the bound states are Mott-Hubbard excitons, i.e., particles in the upper Hubbard band bound to holes in the lower Hubbard band. These bound states occur in doublets of even and odd parity excitons. Triplet excitons are magnons bound to the singlet excitons, and hence are degenerate with their singlet counterparts. (3) In the intermediate-coupling regime Mott-Wannier excitons are the more appropriate description for large dimerization, while for the undimerized chain Mott-Hubbard excitons are the correct description. For dimerizations relevant to polyacetylene and polydiacetylene both Mott-Hubbard and Mott-Wannier excitons are present. (4) For all coupling strengths an infinite number of bound states exist for 1/r interactions for an infinite polymer. As a result of the discreteness of the lattice and the restrictions on the exciton wave functions in one dimension, the progression of states does not follow the Rydberg series. In practice, excitons whose particle-hole separation exceeds the length of the polymer

  11. Theoretical study of the binding nature of glassy carbon with nickel(II) phthalocyanine complexes

    International Nuclear Information System (INIS)

    Cortez, Luis; Berrios, Cristhian; Yanez, Mauricio; Cardenas-Jiron, Gloria I.

    2009-01-01

    A theoretical study at the semiempirical RHF/PM3(tm) level (tm: transition metal) of the binding nature between a glassy carbon (GC) cluster and a nickel(II) complex (nickel(II) phthalocyanine NiPc, nickel(II) tetrasulphophthalocyanine NiTSPc) was performed. Three types of interactions for GC...NiPc (NiTSPc) were studied: (a) through an oxo (O) bridge, (b) through an hydroxo (OH) bridge, and (c) non-bridge. One layer (NiPc, NiTSPc) and two layers (NiPc...NiPc) of complex were considered. The binding energy calculated showed that in both cases NiPc and NiTSPc, the oxo structures are more stable than the hydroxo ones, and than the non-bridge systems. Charge analysis (NAO) predicted that GC gained more electrons in an oxo structure than in the analogues hydroxo. The theoretical results showed an agreement with the experimental data available, an oxo binding between GC and a nickel complex (NiPc, NiTSPc) in aqueous alkaline solutions is formed.

  12. Theoretical study of the binding nature of glassy carbon with nickel(II) phthalocyanine complexes

    Energy Technology Data Exchange (ETDEWEB)

    Cortez, Luis [Laboratorio de Quimica Teorica, Facultad de Quimica y Biologia, Universidad de Santiago de Chile (USACH), Casilla 40, Correo 33, Santiago (Chile); Berrios, Cristhian [Laboratorio de Electrocatalisis, Facultad de Quimica y Biologia, Universidad de Santiago de Chile (USACH), Casilla 40, Correo 33, Santiago (Chile); Yanez, Mauricio [Laboratorio de Recursos Renovables, Centro de Biotecnologia, Universidad de Concepcion, Casilla-160 C, Concepcion (Chile); Cardenas-Jiron, Gloria I., E-mail: gloria.cardenas@usach.cl [Laboratorio de Quimica Teorica, Facultad de Quimica y Biologia, Universidad de Santiago de Chile (USACH), Casilla 40, Correo 33, Santiago (Chile)

    2009-11-26

    A theoretical study at the semiempirical RHF/PM3(tm) level (tm: transition metal) of the binding nature between a glassy carbon (GC) cluster and a nickel(II) complex (nickel(II) phthalocyanine NiPc, nickel(II) tetrasulphophthalocyanine NiTSPc) was performed. Three types of interactions for GC...NiPc (NiTSPc) were studied: (a) through an oxo (O) bridge, (b) through an hydroxo (OH) bridge, and (c) non-bridge. One layer (NiPc, NiTSPc) and two layers (NiPc...NiPc) of complex were considered. The binding energy calculated showed that in both cases NiPc and NiTSPc, the oxo structures are more stable than the hydroxo ones, and than the non-bridge systems. Charge analysis (NAO) predicted that GC gained more electrons in an oxo structure than in the analogues hydroxo. The theoretical results showed an agreement with the experimental data available, an oxo binding between GC and a nickel complex (NiPc, NiTSPc) in aqueous alkaline solutions is formed.

  13. Fe dimers: a theoretical study of the hyperfine interactions

    International Nuclear Information System (INIS)

    Guenzburger, D.J.R.; Saitovitch, E.M.B.

    1981-01-01

    The electronic structures of diatomic molecules Fe 2 and FeM, where M = Mn, Co, Ni and Cu, are investigated by molecular orbitals calculations using a discrete variational method and a local approximation for the exchange interaction. The one-electron wave functions obtained are used to calculate electric field gradients, electronic charge and spin densities at the Fe nucleus and spin-dipolar hyperfine fields, which are related to measured hyperfine parameters reported from experiments in solid inert-gas matrices. Molecular orbitals energy schemes and population analysis are presented. These and other aspects of the electronic structure of the FeM molecules are used in a qualitative interpretation of the hyperfine data; in some cases, are given suggestions for the ground-state configuration. (Author) [pt

  14. A Correlational Study of Students' Theoretical and Practical

    African Journals Online (AJOL)

    Galadanci & Mukhtar

    Science World Journal Vol 12(No 2) 2017 ... Scores in Computer Applications Courses in Bayero University Kano. A CORRELATIONAL STUDY OF STUDENTS ... Physics, Chemistry and Biology, where the course of study has a substantial ...

  15. Can Technology-Assisted Instruction Improve Theoretical Awareness? The Case of Fundamental Theorem of Calculus

    Directory of Open Access Journals (Sweden)

    Eyüp Sevimli

    2015-04-01

    Full Text Available The aim of this study is to evaluate the effect of technology-assisted instruction on theoretical awareness in terms of the Fundamental Theorem of Calculus (FTC, which is one of the important issues of undergraduate mathematics. In this study which is structured with regard to multi-method approach, the impact of the teaching experiment was assessed by using qualitative data on the basis of traditional environment. The research group consists of 84 students from a mathematics teacher training department at a state university; out of these students two groups have randomly been assigned, one as the experimental group and the other as control group. The tests which were carried out before and after implementations, used for determining instructional inputs-outputs and interviews conducted for evaluating students’ way of thinking. The findings show that the students in the experimental group, compared to the before treatment, solved integral problems considering with the necessary and sufficient condition of the FTC. Even though students in the control group achieved expressing the FTC, they failed to reflect their knowledge into practice. It has been concluded that a Computer Algebra System may enable to interpret the solution processes not only more analytical but also with a visual sense in the experimental group.Keywords: Fundamental Theorem of Calculus, technology, awareness of theory

  16. Heavy leptons: theoretical study of the implications of their existence

    International Nuclear Information System (INIS)

    Ragiadakos, C.

    1978-01-01

    The following points are studied: the possibility of an internal structure of heavy leptons and its manifestation; a study of the production of neutral heavy leptons in e + -e - collisions; consequences of the lumaton (heavy lepton having strong interactions) hypothesis; the introduction of a muon number violating mechanism in gauge theories. A gauge model characterized by the symmetries: left-right and quarks-leptons is also studied. A general review of the heavy leptons is given [fr

  17. Emotion, Engagement, and Case Studies

    Science.gov (United States)

    Herreid, Clyde Freeman; Terry, David R.; Lemons, Paula; Armstrong, Norris; Brickman, Peggy; Ribbens, Eric

    2014-01-01

    Three college faculty taught large general biology classes using case studies and personal response systems (clickers). Each instructor taught the same eight cases in two different sections, except the questions within the cases differed. In one section the questions were lower order (LO) factual inquiries, and in the other they were largely…

  18. Theoretical studies of some nonlinear laser-plasma interactions

    International Nuclear Information System (INIS)

    Cohen, B.I.

    1975-01-01

    The nonlinear coupling of intense, monochromatic, electromagnetic radiation with plasma is considered in a number of special cases. The first part of the thesis serves as an introduction to three-wave interactions. A general formulation of the stimulated scattering of transverse waves by longitudinal modes in a warm, unmagnetized, uniform plasma is constructed. A general dispersion relation is derived that describes Raman and Brillouin scattering, modulational instability, and induced Thomson scattering. Raman scattering (the scattering of a photon into another photon and an electron plasma wave) is investigated as a possible plasma heating scheme. Analytic theory complemented by computer simulation is presented describing the nonlinear mode coupling of laser light with small and large amplitude, resonantly excited electron plasma waves. The simulated scattering of a coherent electromagnetic wave by low frequency density perturbations in homogeneous plasma is discussed. A composite picture of the linear dispersion relations for filamentation and Brillouin scattering is constructed. The absolute instability of Brillouin weak and strong coupling by analytic and numerical means is described

  19. Theoretical study of symmetry of flux onto a capsule

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Hao; Wu, Changshu; Zou, Shiyang, E-mail: duan-hao@iapcm.ac.cn [Institute of Applied Physics and Computational Mathematics, Beijing 100094 (China); Pei, Wenbing [Shanghai Institute of Laser Plasma, China Academy of Engineering Physics, Shanghai 201800 (China)

    2015-09-15

    An analytic model to describe the flux asymmetry onto a capsule based on the viewfactor approximation is developed and verified with numerical simulations. By using a nested spheres technique to represent the various sources of flux asymmetry, the model can treat spherically and cylindrically symmetric hohlraums, e.g., cylinder, elliptic, and rugby. This approach includes the more realistic case of frequency-dependent flux asymmetry compared with the more standard frequency-integrated or single-frequency approaches [D. W. Phillion and S. M. Pollaine, Phys. Plasmas 1, 2963 (1994)]. Correspondingly, the approach can be used to assess x-ray preheat asymmetry generated from localized laser absorption in the high-Z hohlraum wall. For spherical hohlraums with 4, 6, or 8 laser entrance holes (LEHs), an optimal configuration of LEHs, laser spot placement, and angle-of-incidence of the single-ringed laser beams is defined. An analogy between minimizing the flux asymmetry onto a capsule and the Thomson problem of point charge placement on a sphere for minimized energy is shown.

  20. Theoretical study of symmetry of flux onto a capsule

    International Nuclear Information System (INIS)

    Duan, Hao; Wu, Changshu; Zou, Shiyang; Pei, Wenbing

    2015-01-01

    An analytic model to describe the flux asymmetry onto a capsule based on the viewfactor approximation is developed and verified with numerical simulations. By using a nested spheres technique to represent the various sources of flux asymmetry, the model can treat spherically and cylindrically symmetric hohlraums, e.g., cylinder, elliptic, and rugby. This approach includes the more realistic case of frequency-dependent flux asymmetry compared with the more standard frequency-integrated or single-frequency approaches [D. W. Phillion and S. M. Pollaine, Phys. Plasmas 1, 2963 (1994)]. Correspondingly, the approach can be used to assess x-ray preheat asymmetry generated from localized laser absorption in the high-Z hohlraum wall. For spherical hohlraums with 4, 6, or 8 laser entrance holes (LEHs), an optimal configuration of LEHs, laser spot placement, and angle-of-incidence of the single-ringed laser beams is defined. An analogy between minimizing the flux asymmetry onto a capsule and the Thomson problem of point charge placement on a sphere for minimized energy is shown

  1. Experimental and theoretical studies of the energy level structure of multiply charged many-electron ions

    International Nuclear Information System (INIS)

    Redfors, A.

    1991-01-01

    Magnesiumlike and aluminumlike spectra of the elements calcium - germanium have been obtained through the use of laser-produced plasmas (LPP) and a 3 m normal incidence vacuum spectrograph. The spectral analyses were mainly based on isoelectronic regularities. Intermediate ionization stages of cerium (Ce V) and silicon (SI VI) have also been studied. The light sources in these cases were a sliding spark and a modified version of the LPP. The Eagle spectrograph at the National Institute of Standards and Technology, Gaitherburg, Maryland was used to record the cerium spectrum. Ab initio calculations and least-squares fits of the Slater energy parameters to the experimental energy levels are reported for all investigated spectra. Theoretical predictions of oscillator strengths for Y III and Zr III in the region 1150-3200 AA are presented. The oscillator strengths are needed for abundance determinations of Y 2+ and Zr 2+ in chemically peculiar stars, Cp stars. (65 refs.)

  2. Theoretical and experimental study of radon measurement with designing and calibration domestic canister with active charcoal

    International Nuclear Information System (INIS)

    Urosevic, V.; Nikezic, D.; Zekic, R.

    2005-01-01

    Radon concentration in air may change significantly large variation due to atmospheric variation. Measurement with active charcoal can be inaccurate because the variation in radon concentration. We made model to simulate radon measurements with active charcoal in order to optimize and improve integration characteristic. A numerical method and computer code based on the method of finite elements is developed for the case of variable radon concentration in air. This program simulates radon adsorption by the activated charcoal bed, enabling determination of sensitivity. The dependence of sensitivity on different parameters, such as temperature, thickness of the charcoal, etc. was studied using this program. Using results of theoretical investigation we designed and calibrated our canister with active charcoal for radon measurements. (author)

  3. Theoretical study of pressure dependence of transition temperature of In and Pb

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Priyank, E-mail: priyank-kumar2007@yahoo.co.in [Department of Science, Government Polytechnic, Gandhinagar -382024, Gujarat (India); Bhatt, N. K. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, Gujarat (India); Vyas, P. R.; Gohel, V. B. [Department of Physics, School of Science, Gujarat University, Ahmedabad - 380009, Gujarat (India)

    2015-08-28

    Recently proposed structured local pseudopotential (PP) by Fiolhais et al. has been successfully used to compute superconducting state parameters (SSP): electron-phonon coupling strength (λ), Coulomb pseudopotential (μ*), critical temperature (T{sub c}), effective interaction strength (N{sub 0}V), isotopic effect parameter (α) and their pressure dependence of non-transition metals In and Pb as a test case. Pressure dependence of the Debye temperature has been computed by Gruneisen model. Present results are in good agreement with experimental and other theoretical results. Present study has been further extended to estimate volume (critical volume) at which λ=μ*, where Tc and N{sub 0}V becomes zero. The presently used model is found to be transferable at the extreme environment without any adjustment of parameters further alongwith its simplicity and predictivity.

  4. Theoretical studies of Elmo Bumpy Torus. Annual report

    International Nuclear Information System (INIS)

    1984-01-01

    The work was divided into four basic areas. Studies of the effect of waves on stability and transport considered the possibility of using radio frequency waves to stabilize interchange modes, as well as the general problem of influencing plasma transport by wave absorption. Studies related to wave heating of plasmas considered nonlinear effects such as mode conversion and parametric absorption, along with studies of the structure of ion cyclotron waves in a strongly bumpy geometry. Ring physics studies added nonadiabaticity and whistler instabilities to the model, producing a fairly realistic picture of energy balance, power requirements, and scaling for hot electron rings. Finally, studies analyzing EBT transport data were performed, with emphasis on testing various hypotheses for apparent anomalies in the EBT

  5. Freezing of bentonite. Experimental studies and theoretical considerations

    Energy Technology Data Exchange (ETDEWEB)

    Birgersson, Martin; Karnland, Ola; Nilsson, Ulf (Clay Technology AB, Lund (Sweden))

    2010-01-15

    During its lifetime, a KBS-3 repository will be subject to various ambient temperatures. Backfilled tunnels, shafts and investigation bore holes closest to ground level will experience periods of temperature below 0 deg C. From a safety assessment perspective, it is therefore essential to understand the behavior of compacted bentonite below 0 deg C. A theoretical framework for predicting the pressure response in compacted water saturated bentonite due to temperature changes has been developed based on thermodynamics and a single pore-type. This model predicts an approximately linear temperature dependence of swelling pressure P{sub s}(w,DELTAT) = P{sub s}(w,0 deg C) + DELTAs(w)DELTAT/nu{sub clay}(w) where DELTAT denotes a temperature difference from 0 deg C, DELTAs(w) is the difference in partial molar entropy between clay water and bulk water, nu{sub clay} (w) is the partial molar volume of the clay water and w denotes the water/solid mass ratio of the clay. As bulk water changes phase at 0 deg C, DELTAs(w) has a different value dependent on whether DELTAT is negative or positive. Above 0 deg C DELTAs(w) is a small value for all relevant densities which means that the pressure response due to temperature changes is small. A further consequence of this fact is that DELTAs(w) is a large positive number below 0 deg C when the external water phase is transformed to ice. Consequently, the model predicts a large drop of swelling pressure with temperature below 0 deg C, in the order of 1.2 MPa/deg C. Specifically, the swelling pressure is zero at a certain (negative) temperature T{sub C}. T{sub C} also quantifies the freezing point of the bentonite sample under consideration, as ice formation in the bentonite does not occur until swelling pressure is lost. A large set of laboratory tests have been performed where fully water saturated samples of bentonites have been exposed to temperatures in the range -10 deg C to +25 deg C. The swelling pressure response has been

  6. Theoretical and experimental studies on a magnetorheological brake operating under compression plus shear mode

    International Nuclear Information System (INIS)

    Sarkar, C; Hirani, H

    2013-01-01

    The torque characteristics of magnetorheological brakes, consisting of rotating disks immersed in a MR fluid and enclosed in an electromagnetic casing, are controlled by regulating the yield stress of the MR fluid. An increase in yield stress increases the braking torque, which means that the higher the yield strength of the MR fluid, the better the performance of the MR brake will be. In the present research an application of compressive force on MR fluid has been proposed to increase the torque capacity of MR brakes. The mathematical expressions to estimate the torque values for MR brake, operating under compression plus shear mode accounting Herschel–Bulkley shear thinning model, have been detailed. The required compressive force on MR fluid of the proposed brake has been applied using an electromagnetic actuator. The development of a single-plate MR disk brake and an experimental test rig are described. Experiments have been performed to illustrate braking torque under different control currents (0.0–2.0 A). The torque results have been plotted and compared with theoretical study. Experimental results as well as theoretical calculations indicate that the braking torque of the proposed MR brake is higher than that of the MR brake operating only under shear. (paper)

  7. Theoretical and Experimental Studies of Magneto-Rayleigh-Taylor Instabilities

    International Nuclear Information System (INIS)

    Lau, Yue Ying; Gilgenbach, Ronald

    2013-01-01

    Magneto-Rayleigh-Taylor instability (MRT) is important to magnetized target fusion, wire-array z-pinches, and equation-of-state studies using flyer plates or isentropic compression. It is also important to the study of the crab nebula. The investigators performed MRT experiments on thin foils, driven by the mega-ampere linear transformer driver (LTD) facility completed in their laboratory. This is the first 1-MA LTD in the USA. Initial experiments on the seeding of MRT were performed. Also completed was an analytic study of MRT for a finite plasma slab with arbitrary magnetic fields tangential to the interfaces. The effects of magnetic shear and feedthrough were analyzed

  8. Theoretical and Experimental Studies of Magneto-Rayleigh-Taylor Instabilities

    Energy Technology Data Exchange (ETDEWEB)

    Lau, Yue Ying [University of Michigan, Ann Arbor, MI (United States); Gilgenbach, Ronald [University of Michigan, Ann Arbor, MI (United States)

    2013-07-07

    Magneto-Rayleigh-Taylor instability (MRT) is important to magnetized target fusion, wire-array z-pinches, and equation-of-state studies using flyer plates or isentropic compression. It is also important to the study of the crab nebula. The investigators performed MRT experiments on thin foils, driven by the mega-ampere linear transformer driver (LTD) facility completed in their laboratory. This is the first 1-MA LTD in the USA. Initial experiments on the seeding of MRT were performed. Also completed was an analytic study of MRT for a finite plasma slab with arbitrary magnetic fields tangential to the interfaces. The effects of magnetic shear and feedthrough were analyzed.

  9. Theoretical and numerical study of highly anisotropic turbulent flows

    NARCIS (Netherlands)

    Biferale, L.; Daumont, I.; Lanotte, A.; Toschi, F.

    2004-01-01

    We present a detailed numerical study of anisotropic statistical fluctuations in stationary, homogeneous turbulent flows. We address both problems of intermittency in anisotropic sectors, and the relative importance of isotropic and anisotropic fluctuations at different scales on a direct numerical

  10. Theoretical study of the mechanism of proton transfer in tautomeric ...

    Indian Academy of Sciences (India)

    Semiempirical SCF-MO studies of tautomerism in alloxan preclude the ... However, in aqueous solution, the activation barrier reduces appreciably, not ... which stabilize the transition state to a greater extent due to its higher dipole moment.

  11. A combined electrochemical and theoretical study of pyridine-based ...

    Indian Academy of Sciences (India)

    PARUL DOHARE

    2018-02-01

    Feb 1, 2018 ... diamine (DAP-3) were synthesized, characterized, and their corrosion inhibition performance was studied on ... inhibition efficiencies of various organic compounds on ...... 5 alkyl 1,3,4 thiadiazole compounds on the corrosion ...

  12. Joint Experimental and Theoretical Study on Vibrational Excitation Cross Sections for Electron Collisions with Diacetylene

    Czech Academy of Sciences Publication Activity Database

    Čurík, Roman; Paidarová, Ivana; Allan, M.; Čársky, Petr

    2014-01-01

    Roč. 118, č. 41 (2014), s. 9734-9744 ISSN 1089-5639 R&D Projects: GA ČR GAP208/11/0452; GA MŠk LD14088 Institutional support: RVO:61388955 Keywords : diacetylenes * electron collision * theoretical study Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.693, year: 2014

  13. Experimental and theoretical study of heterogeneous iron precipitation in silicon

    OpenAIRE

    Haarahiltunen, Antti; Väinölä, Hele; Anttila, O.; Yli-Koski, Marko

    2007-01-01

    Heterogeneous iron precipitation in silicon was studied experimentally by measuring the gettering efficiency of oxide precipitate density of 1×10exp10cm−3. The wafers were contaminated with varying iron concentrations, and the gettering efficiency was studied using isothermal annealing in the temperature range from 300 to 780°C. It was found that iron precipitation obeys the so called s-curve behavior: if iron precipitation occurs, nearly all iron is gettered. For example, after 30 min anneal...

  14. Building theories from case study research: the progressive case study

    NARCIS (Netherlands)

    Steenhuis, H.J.; de Bruijn, E.J.

    2006-01-01

    Meredith (1998) argues for more case and field research studies in the field of operations management. Based on a literature review, we discuss several existing approaches to case studies and their characteristics. These approaches include; the Grounded Theory approach which proposes no prior

  15. Theory Testing Using Case Studies

    DEFF Research Database (Denmark)

    Møller, Ann-Kristina Løkke; Dissing Sørensen, Pernille

    2014-01-01

    The appropriateness of case studies as a tool for theory testing is still a controversial issue, and discussions about the weaknesses of such research designs have previously taken precedence over those about its strengths. The purpose of the paper is to examine and revive the approach of theory...... testing using case studies, including the associated research goal, analysis, and generalisability. We argue that research designs for theory testing using case studies differ from theorybuilding case study research designs because different research projects serve different purposes and follow different...... research paths....

  16. Theoretical provisions for the discharge at TJ-1 (Preliminary study)

    International Nuclear Information System (INIS)

    Guasp, J.

    1981-01-01

    Using the transport code PLASMATOR a numerical study about the TJ-1 discharge (a Tokamak close to be installed at JEN) has been made, observing the behaviour under huge variations on the transport coefficients as well as on density and current. Noteworthy a scaling law of the kind τ E ∼n θ has been contested at not too high density, The model insensibility upon the initial values has been confirmed and the effects of variations on the recycling coefficient and the rate rise of current studied too. Finally comparisons with alternative models have been accomplished. (Author) 29 refs

  17. Theoretical and experimental study of mixed solvent electrolytes

    International Nuclear Information System (INIS)

    Cummings, P.T.; O'Connell, J.P.

    1990-01-01

    In the original proposal to study mixed solvent electrolyte solutions, four major goals were formulated: fundamental modeling of mixed solvent electrolytes using numerically solved integral equation approximation theories; evaluation of intermolecular pair potential models by computer simulation of selected systems for comparison with experiment and the numerical integral equation studies; development of fundamentally based correlations for the thermodynamic properties of mixed solvent electrolyte solutions using analytically solvable statistical mechanical models; and extension of experimental database on mixed solvent electrolytes by performing vapor-liquid equilibrium measurements on selected systems. This paper discusses the progress on these goals

  18. A Theoretical Study of Subsurface Drainage Model Simulation of ...

    African Journals Online (AJOL)

    A three-dimensional variable-density groundwater flow model, the SEAWAT model, was used to assess the influence of subsurface drain spacing, evapotranspiration and irrigation water quality on salt concentration at the base of the root zone, leaching and drainage in salt affected irrigated land. The study was carried out ...

  19. Theoretical Studies in Chemical Kinetics - Annual Report, 1970.

    Science.gov (United States)

    Karplus, Martin

    1970-10-01

    The research performed includes (a) Alkali-Halide, Alkali-Halide (MX, M?X?) Exchange Reactions; (b) Inversion Problem; (c) Quantum Mechanics of Scattering Processes, (d) Transition State Analysis of Classical Trajectories, (e) Differential Cross Sections from Classical Trajectories; and (f) Other Studies.

  20. Platinum and palladium on carbon nanotubes : Experimental and theoretical studies

    NARCIS (Netherlands)

    Adjizian, J. J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A. A.; Snyders, R.; Gengler, R. Y. N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C. P.

    2013-01-01

    Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization

  1. Connecting theoretical and empirical studies of trait-mediated interactions

    Czech Academy of Sciences Publication Activity Database

    Bolker, B.; Holyoak, M.; Křivan, Vlastimil; Rowe, L.; Schmitz, O.

    2003-01-01

    Roč. 84, č. 5 (2003), s. 1101-1114 ISSN 0012-9658 Institutional research plan: CEZ:AV0Z5007907 Keywords : community models * competition * empirical study Subject RIV: EH - Ecology, Behaviour Impact factor: 3.701, year: 2003

  2. Theoretical study of bone sialoprotein in bone biomineralization

    CSIR Research Space (South Africa)

    Yang, Y

    2011-05-01

    Full Text Available , highly conserved across several vertebrates, are the proposed active sites. We selected one of these sites, i.e. (Sp) 2 E 8 , where Sp represents a phosphoserine as a model peptide to study the role of BSP. We used molecular dynamics simulations...

  3. Theoretical Study of Spin Crossover in 30 Iron Complexes

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2016-01-01

    Spin crossover was studied in 30 iron complexes using density functional theory to quantify the direction and magnitude of dispersion, relativistic effects, zero-point energies, and vibrational entropy. Remarkably consistent entropy−enthalpy compensation was identified. Zero-point energies favor...

  4. A theoretical parametric study of Water Flooding | Ohirhian | Journal ...

    African Journals Online (AJOL)

    A multidimensional mathematical model derived by combining equation of continuity and Darcy's law and solved using the strongly implicit procedure (SIP) has been used to study the effects of permeability distribution, shape of the relative permeability and capillary pressure curves, ratio of water to oil viscosity, and amount ...

  5. THEORETICAL STUDY (AB INITIO AND DFT METHODS) ON ...

    African Journals Online (AJOL)

    ng reaction mechanisms that involve hydrogen atom transfer/proton-coupled. 5]. For these ... f theory have been extensively employed to the study of acidities and the compared with the .... evidence for the second deprotonation of XO. Also, as ...

  6. Theoretical studies on rapid fluctuations in solar flares

    International Nuclear Information System (INIS)

    Vlahos, L.

    1986-01-01

    Rapid fluctuations in the emission of solar bursts may have many different origins, e.g., the acceleration process can have a pulsating structure, the propagation of energetic electrons and ions can be interrupted from plasma instabilities and finally the electromagnetic radiation produced by the interaction of electrostatic and electromagnetic waves may have a pulsating behavior in time. In two separate studies the conditions for rapid fluctuations in solar flare driven emission were analyzed

  7. Theoretical studies on rapid fluctuations in solar flares

    Science.gov (United States)

    Vlahos, Loukas

    1986-01-01

    Rapid fluctuations in the emission of solar bursts may have many different origins e.g., the acceleration process can have a pulsating structure, the propagation of energetic electrons and ions can be interrupted from plasma instabilities and finally the electromagnetic radiation produced by the interaction of electrostatic and electromagnetic waves may have a pulsating behavior in time. In two separate studies the conditions for rapid fluctuations in solar flare driven emission were analyzed.

  8. Theoretical study of adsorption of lithium atom on carbon nanotube

    OpenAIRE

    Senami, Masato; Ikeda, Yuji; Fukushima, Akinori; Tachibana, Akitomo

    2011-01-01

    We investigate the adsorption of lithium atoms on the surface of the (12, 0) single wall carbon nanotube (SWCNT) by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsiv...

  9. Biological and Theoretical Studies of Adaptive Networks: The Conditioned Response.

    Science.gov (United States)

    1992-06-30

    suggest experimental tests and provide direction for physiological studies. 14 SU~la TIPO ~IS- NIJUMS Of PAGIS 17. @1d-ftA ITY CLASSIPtCATICON...mancte suditioned inhibition of the rabbit’s nictitating membrane response, CI tasks require the active suppression of CRs in the Bull . Psychon. Soc., 20... Bull ., 84 (1977) encephalon and mesencephalon26. 690-711. Several lines of evidence suggest that the septal and 8 Evans,J.A.C. and Thornton, E.W

  10. Dynamic behavior of hybrid sodium bearings. Theoretical and experimental studies

    International Nuclear Information System (INIS)

    Guidez, J.; Juignet, N.; Queval, M.

    1981-08-01

    The primary sodium pump shaft lower section of a fast breeder reactor is guided by a hydrostatic sodium bearing. This recess type bearing is supplied via orifices restrictors. Sodium is sampled at hight pressure at the diffuser outlet and is then centrifuged towards the orifices restrictors. Bearing stiffness and damping data is essential for the study of rotor dynamic behavior. Two points in particular may then be studied: - calculation of rotor instability ranges and critical speeds, - dynamic behavior of the rotor in the event of an earthquake. As regards the bearing design, the problem is to obtain the pressure fields in the liquid film. The integration of these pressure fields will then give the stiffness coefficients. The damping coefficients can then be obtained by the same calculation after slight displacement. The Reynolds equation can be used to study the liquid film (under any conditions for the turbulent and inertia effects). Then the computer code DELPAL is explained that solves the modified Reynolds equation using a finite element method. The presentation of tests conducted in 1981 on the Super-Phenix 1 full scall bearing (diameter 850 mm) in water is made. In conclusion this paper describes a method for calculating the stiffness and damping matrices of a hydrostatic bearing using the DELPAL calculation code and shows the loop of behavior tests on a bearing with sinusoidal excitation. The results, obtained by calculation and by testing, are indispensable when calculating the dynamic behavior of the shaft line

  11. Theoretical study of adsorption of lithium atom on carbon nanotube

    Directory of Open Access Journals (Sweden)

    Masato Senami

    2011-12-01

    Full Text Available We investigate the adsorption of lithium atoms on the surface of the (12,0 single wall carbon nanotube (SWCNT by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsive force between lithium atoms destabilizes a system for the large number of lithium atoms.

  12. Theoretical Studies of Optical Properties of Silver Nanoparticles

    International Nuclear Information System (INIS)

    Ye-Wan, Ma; Zhao-Wang, Wu; Li-Hua, Zhang; Jie, Zhang

    2010-01-01

    Optical properties of silver nanoparticles such as extinction, absorption and scattering efficiencies are studied based on Green's function theory. The numerical simulation results show that optical properties of silver nanoparticles are mainly dependent on their sizes and geometries; the localized plasmon resonance peak is red shifted when the dielectric constant of the particle's surrounding medium increases or when a substrate is presented. The influences of wave polarizations, the incident angles of light, the composite silver and multiply-layers on the plasmon resonance are also reported. The numerical simulation of optical spectra is a very useful tool for nanoparticle growth and characterization. (fundamental areas of phenomenology(including applications))

  13. A theoretical study on free monopolar spacial change

    International Nuclear Information System (INIS)

    Camargo, P.C. de.

    1975-01-01

    Assuming planar symmetry and an arbitrary charge distribution that spreads through the sample, the one-carrier free-space-charge motion is studied in insulators solids. Using the method of characteristics we can reduce the problem to the resolution of a system of two ordinary first order differential equations. Results are applied to linear, exponential and S.C.L. current charge distributions, under short-circuit conditions. The charge distribution for several times and the discharge currents are presented. The results are compared with those from an approximated method, based on variational principles. (author) [pt

  14. Role of hot electron transport in scintillators: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Huihui [SZU-NUS Collaborative Innovation Center for Optoelectronic Science and Technology, Key Lab. of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Optoelectronic Engineering, Shenzhen Univ. (China); Li, Qi [Physical Sciences Division, IBM TJ Watson Research Center, Yorktown Heights, NY (United States); Department of Computer Science, University of Illinois at Urbana-Champaign, Urbana, IL (United States); Lu, Xinfu; Williams, R.T. [Department of Physics, Wake Forest University, Winston Salem, NC (United States); Qian, Yiyang [College of Engineering and Applied Science, Nanjing University (China); Wu, Yuntao [Scintillation Materials Research Center, University of Tennessee, Knoxville, TN (United States)

    2016-10-15

    Despite recent intensive study on scintillators, several fundamental questions on scintillator properties are still unknown. In this work, we use ab-initio calculations to determine the energy dependent group velocity of the hot electrons from the electronic structures of several typical scintillators. Based on the calculated group velocities and optical phonon frequencies, a Monte-Carlo simulation of hot electron transport in scintillators is carried out to calculate the thermalization time and diffusion range in selected scintillators. Our simulations provide physical insights on a recent trend of improved proportionality and light yield from mixed halide scintillators. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Experimental and theoretical study of cascade solar stills in Iran

    International Nuclear Information System (INIS)

    Tabrizi, F.F.; Sharak, A.Z.

    2009-01-01

    Due to low annual rainfall, most of Iran is dominated by arid and semi-arid areas. The solar radiation intensity is extremely high in most of the country. The need to produce fresh water from brackish water is considerably high, especially in dry regions. Desalination of brackish water may become a competitive potential water resource to meet potable water demand, and as the price of oil goes higher, using solar energy for water desalinisation becomes more economical. This paper presented a study that involved mathematical modeling of the first solar still in Iran. The cumulative fresh water production and water temperature were calculated as a function of time. The obtained results were verified by one month daily-based experimental data. The paper also provided background information on the Koshk village, situated in the south part of Iran near Badar Abbas city. Various investigations regarding meteorological conditions, economical considerations, and technical and operational appropriateness demonstrated that the cascade solar still is suitable for desalination of brackish water. 100 solar stills were installed at the site to provide potable water for a nearby village. It was concluded that the model could be used to simulate and optimize the effective design parameters in future studies. 6 refs., 7 figs

  16. Theoretical study of reactions at the electrode-electrolyte interface

    International Nuclear Information System (INIS)

    Halley, J.W.

    1994-01-01

    Electron transfer rates are predicted by numerical methods, in collaboration with ANL. Emphasis is on electron transfer involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. We have completed studies of the ferrous-ferric electron transfer rate in which effects of electric field, entropic effects in the free energy and quantum effects are included for the first time in the calculation of the rate of an electrochemical (heterogeneous) reaction rate. These new results confirm assumptions made in earlier calculations. The ferric ion has been modelled in a dissociable polarizable model showing the six-fold coordination of this ion in aqueous solution is stabilized by the three body interactions arising from the polarizability of water. In our studies of oxides, we have completed a Hartree self consistent calculation of the electronic structure of fayalite. The calculation utilizes a new method which takes phenomenological account of local electron correlations which have plagued electronic structure calculations of oxides for a long time. No electronic structure calculation of fayalite has been previously reported to our knowledge. Similar methods have been used to calculate the electronic structure of a vacancy in rutile (TiO 2 ). Results show that the screening donor electrons are anisotropically distributed around the vacancy

  17. Singlet oxygen reactions with flavonoids. A theoretical-experimental study.

    Science.gov (United States)

    Morales, Javier; Günther, Germán; Zanocco, Antonio L; Lemp, Else

    2012-01-01

    Detection of singlet oxygen emission, λ(max) = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, k(T), and the reactive reaction rate constant, k(r), for the reaction between singlet oxygen and several flavonoids. Values of k(T) determined in deuterated water, ranging from 2.4×10(7) M(-1) s(-1) to 13.4×10(7) M(-1) s(-1), for rutin and morin, respectively, and the values measured for k(r), ranging from 2.8×10(5) M(-1) s(-1) to 65.7×10(5) M(-1) s(-1) for kaempferol and morin, respectively, being epicatechin and catechin chemically unreactive. These results indicate that all the studied flavonoids are good quenchers of singlet oxygen and could be valuable antioxidants in systems under oxidative stress, in particular if a flavonoid-rich diet was previously consumed. Analysis of the dependence of rate constant values with molecular structure in terms of global descriptors and condensed Fukui functions, resulting from electronic structure calculations, supports the formation of a charge transfer exciplex in all studied reactions. The fraction of exciplex giving reaction products evolves through a hydroperoxide and/or an endoperoxide intermediate produced by singlet oxygen attack on the double bond of the ring C of the flavonoid.

  18. Singlet Oxygen Reactions with Flavonoids. A Theoretical – Experimental Study

    Science.gov (United States)

    Morales, Javier; Günther, Germán; Zanocco, Antonio L.; Lemp, Else

    2012-01-01

    Detection of singlet oxygen emission, λmax = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, kT, and the reactive reaction rate constant, kr, for the reaction between singlet oxygen and several flavonoids. Values of kT determined in deuterated water, ranging from 2.4×107 M−1s−1 to 13.4×107 M−1s−1, for rutin and morin, respectively, and the values measured for kr, ranging from 2.8×105 M−1s−1 to 65.7×105 M−1s−1 for kaempferol and morin, respectively, being epicatechin and catechin chemically unreactive. These results indicate that all the studied flavonoids are good quenchers of singlet oxygen and could be valuable antioxidants in systems under oxidative stress, in particular if a flavonoid-rich diet was previously consumed. Analysis of the dependence of rate constant values with molecular structure in terms of global descriptors and condensed Fukui functions, resulting from electronic structure calculations, supports the formation of a charge transfer exciplex in all studied reactions. The fraction of exciplex giving reaction products evolves through a hydroperoxide and/or an endoperoxide intermediate produced by singlet oxygen attack on the double bond of the ring C of the flavonoid. PMID:22802966

  19. Singlet oxygen reactions with flavonoids. A theoretical-experimental study.

    Directory of Open Access Journals (Sweden)

    Javier Morales

    Full Text Available Detection of singlet oxygen emission, λ(max = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, k(T, and the reactive reaction rate constant, k(r, for the reaction between singlet oxygen and several flavonoids. Values of k(T determined in deuterated water, ranging from 2.4×10(7 M(-1 s(-1 to 13.4×10(7 M(-1 s(-1, for rutin and morin, respectively, and the values measured for k(r, ranging from 2.8×10(5 M(-1 s(-1 to 65.7×10(5 M(-1 s(-1 for kaempferol and morin, respectively, being epicatechin and catechin chemically unreactive. These results indicate that all the studied flavonoids are good quenchers of singlet oxygen and could be valuable antioxidants in systems under oxidative stress, in particular if a flavonoid-rich diet was previously consumed. Analysis of the dependence of rate constant values with molecular structure in terms of global descriptors and condensed Fukui functions, resulting from electronic structure calculations, supports the formation of a charge transfer exciplex in all studied reactions. The fraction of exciplex giving reaction products evolves through a hydroperoxide and/or an endoperoxide intermediate produced by singlet oxygen attack on the double bond of the ring C of the flavonoid.

  20. A Initio Theoretical Studies of Surfaces of Semiconductors

    Science.gov (United States)

    Wang, Jing

    1993-01-01

    The first semiconductor which we study with these techniques is the archetypal elemental semiconductor, silicon. We present the first extensive study of point defects on Si(100). We identify the principal defects and two primary mechanisms responsible for their dominance: the need to eliminate dangling bonds on the surface and the need to compensate the strain induced by topological effects. Furthermore, we present evidence that the presence of point defects on the Si(100) surface is not intrinsic to the ground state of the surface as a stress relieving mechanism but rather is due merely to thermal fluctuations. We address materials issues associated with the identification of the lowest energy surfaces of GaAs and the determination of the geometric structure of a GaAs crystallite growing freely in three dimensions. The fracture energies associated with (110), (100) and (111) interface planes are calculated and a Wulff construction indicates that an ideal stoichiometric GaAs crystal should be terminated with (110) surfaces. We investigate the more complex issues that arise on surfaces when aspects of these two semiconductors are mixed. We investigate the problem of growing GaAs on the Si(100) surface and demonstrate how and why the most fundamental properties of the resulting bulk GaAs material, such as its crystalline orientation, may depend sensitively on the interplay between growth conditions such as temperature and the properties of the Si surface. For stepped Si(100) -As, we show that the growth of As directly on top of the Si surface produces a metastable state, while the replacement of the original top Si layer leads to a lower energy configuration, with the rearrangement of the surface driven by the relaxation of stress by surface steps. Finally, we study delta -doping, where one attempts to grow a single layer of Si on a GaAs surface before continuing with the growth of bulk GaAs. We shall employ a slightly different modality of the ab initio approach. We

  1. Theoretical study about L-arginine complexes formation with thiotriazolin

    Directory of Open Access Journals (Sweden)

    L. I. Kucherenko

    2017-02-01

    Full Text Available Brain vascular diseases are one of the leading causes of morbidity, mortality and disability of population in the industrialized countries of the world. An important element of this problem’s solution is the creation of new highly effective and safe drugs, which would lead to mortality reduction, to increase in life expectancy and quality of life. Therefore it is interesting to create a new combined drug based on L-arginine and thiotriazolin. Purpose of the study: to consider the possible structure and energy characteristics of complexes formed by L-arginine, 3-methyl-1,2,4-triazolyl-5-thioacetate (MTTA and morpholine. Calculation method. The initial approximation to the complex geometry was obtained using molecular docking with the help of AutoDock Vina program. The obtained ternary complexes were pre-optimized by semi-empirical PM7 method with modeling the impact of the environment by COSMO method. The calculations were carried out using MOPAC2012 program. Then they were optimized by B97-D3/SVP + COSMO (Water dispersion-corrected DFT-D with geometrical spreading correction on insufficiency of gCP basis set. A more accurate calculation of the solvation energy was conducted by SMD. The calculations by density functional method were carried out using the ORCA 3.0.3 software. Energy complex formation in solution was calculated as the difference of the Gibbs free energy of the solvated complex and its individual components. Results. Quantum chemical calculations show, that thiotriazolin and L-arginine are able to form ternary complexes, where molecules are linked by multiple hydrogen bonds. The calculation data suggest, that studied complexes are thermodynamically unstable in solution. The energies of them are positive, but rather low despite charge gain of a number of intermolecular hydrogen bonds. Finding. Based on the results of the conducted quantum-chemical study of a three components system (MTTA, morpholine, and L-arginine it is possible

  2. Theoretical Study of Watershed Eco-Compensation Standards

    Science.gov (United States)

    Yan, Dandan; Fu, Yicheng; Liu, Biu; Sha, Jinxia

    2018-01-01

    Watershed eco-compensation is an effective way to solve conflicts over water allocation and ecological destruction problems in the exploitation of water resources. Despite an increasing interest in the topic, the researches has neglected the effect of water quality and lacked systematic calculation method. In this study we reviewed and analyzed the current literature and proposedatheoretical framework to improve the calculation of co-compensation standard.Considering the perspectives of the river ecosystems, forest ecosystems and wetland ecosystems, the benefit compensation standard was determined by the input-output corresponding relationship. Based on the opportunity costs related to limiting development and water conservation loss, the eco-compensation standard was calculated.In order to eliminate the defects of eco-compensation implementation, the improvement suggestions were proposed for the compensation standard calculation and implementation.

  3. 1,2-Propanediol. Comprehensive experimental and theoretical study

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Emel'yanenko, Vladimir N.; Nell, Gernot

    2009-01-01

    The standard (p 0 =0.1MPa) molar enthalpy of formation at the temperature 298.15 K of the liquid 1,2-propanediol was measured using combustion calorimetry. Molar enthalpies of vaporization of isomeric 1,2-propanediols were obtained from the temperature dependence of the vapor pressure measured by the transpiration method. Thermochemical investigations of 1,2-ethanediol and 1,2-propanediol available in the literature were collected and combined with own experimental results. This collection together with the new experimental results reported here has helped to resolve contradictions in the available sublimation enthalpies data and to recommend consistent and reliable set of vaporization and formation enthalpies for both diols under study. Ab initio calculations of gaseous molar enthalpy of formation of 1,2-ethanediol and 1,2-propanediol have been performed using the G3MP2 method and results are in excellent agreement with the selected experimental data.

  4. Theoretical study of the elastic properties of titanium nitride

    Institute of Scientific and Technical Information of China (English)

    Jingdong CHEN; Yinglu ZHAO; Benhai YU; Chunlei WANG; Deheng SHI

    2009-01-01

    The equilibrium lattice parameter, relative volume V/Vo, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio plane-wave pseudopotential (PW-PP) method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs func-tions.

  5. Theoretical study of short pile effect in tunnel excavation

    Science.gov (United States)

    Tian, Xiao-yan; Liu, Jing; Gao, Xiao-mei; Li, Yuan

    2017-09-01

    The Misaki Sato Go ideal elastoplastic model is adopted and the two stage analysis theory is used to study the effect of tunnel excavation on short pile effect in this paper. In the first stage, the free field vertical displacement of the soil at the corresponding pile location is obtained by using empirical formula. In the second stage, the displacement is applied to the corresponding pile location. The equilibrium condition of micro physical differential equation settlement of piles. Then through logical deduction and the boundary condition expressions of the settlement calculation, obtain the pile side friction resistance and axial force of the week. Finally, an engineering example is used to analyze the influence of the change of main parameters on their effects.

  6. Theoretical and computational studies in intermediate energy nuclear physics

    International Nuclear Information System (INIS)

    Elster, C.

    1993-08-01

    The research includes applications of many-body scattering theory to nuclear systems and studies of few-body systems described by effective hadronic field theories. Progress was made in bringing all first-order effects into the nonrelativistic elastic nucleon-nucleus scattering in a consistent fashion. This work is directed towards completely and reliably calculating the first-order term in a Watson expansion including a modification through the nulear medium. The research effort in few-body physics was concentrated on nucleon-nucleon (NN) scattering below pion production threshold, where recent measurements indicated that the backward-angle neutron-proton (np) differential cross section may show sensitivity to the size of the pion-nucleon coupling constant

  7. Theoretical study of lithium clusters by electronic stress tensor

    International Nuclear Information System (INIS)

    Ichikawa, Kazuhide; Nozaki, Hiroo; Komazawa, Naoya; Tachibana, Akitomo

    2012-01-01

    We study the electronic structure of small lithium clusters Li_n (n = 2 ∼ 8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of liquid. This leads us to propose that we may characterize a metallic bond in terms of the electronic stress tensor. Our proposal is that in addition to the negativity of the three eigenvalues of the electronic stress tensor, their degeneracy characterizes some aspects of the metallic nature of chemical bonding. To quantify the degree of degeneracy, we use the differential eigenvalues of the electronic stress tensor. By comparing the Li clusters and hydrocarbon molecules, we show that the sign of the largest eigenvalue and the differential eigenvalues could be useful indices to evaluate the metallicity or covalency of a chemical bond.

  8. On flaw tolerance of nacre: a theoretical study

    Science.gov (United States)

    Shao, Yue; Zhao, Hong-Ping; Feng, Xi-Qiao

    2014-01-01

    As a natural composite, nacre has an elegant staggered ‘brick-and-mortar’ microstructure consisting of mineral platelets glued by organic macromolecules, which endows the material with superior mechanical properties to achieve its biological functions. In this paper, a microstructure-based crack-bridging model is employed to investigate how the strength of nacre is affected by pre-existing structural defects. Our analysis demonstrates that owing to its special microstructure and the toughening effect of platelets, nacre has a superior flaw-tolerance feature. The maximal crack size that does not evidently reduce the tensile strength of nacre is up to tens of micrometres, about three orders higher than that of pure aragonite. Through dimensional analysis, a non-dimensional parameter is proposed to quantify the flaw-tolerance ability of nacreous materials in a wide range of structural parameters. This study provides us some inspirations for optimal design of advanced biomimetic composites. PMID:24402917

  9. Exergy performance of different space heating systems: A theoretical study

    DEFF Research Database (Denmark)

    Kazanci, Ongun Berk; Shukuya, Masanori; Olesen, Bjarne W.

    2016-01-01

    , the effects of floor covering resistance on the whole system performance were studied using two heat sources; a natural gas fired condensing boiler and an air-source heat pump. The heating systems were also compared in terms of auxiliary exergy use for pumps and fans. The low temperature floor heating system......Three space heating systems (floor heating with different floor covering resistances, radiator heating with different working temperatures, warm-air heating with and without heat recovery) were compared using a natural gas fired condensing boiler as the heat source. For the floor heating systems...... performed better than other systems in terms of exergy demand. The use of boiler as a heat source for a low-exergy floor heating system creates a mismatch in the exergy supply and demand. Although an air-source heat pump could be a better heat source, this depends on the origin of the electricity supplied...

  10. Theoretical nuclear reaction and structure studies using hyperons and photons

    International Nuclear Information System (INIS)

    Cotanch, S.R.

    1992-01-01

    Research in three principal areas is summarized: (1) Work in elementary hadron structure seeks to further the understanding of hadron structure within the framework of quantum chromodynamics (QCD) and QCD-based models. A comparative study of meson properties employed three relativistic models: an extended Dziembowski model, a generalized light-front approach, and a completely covariant null plane approach. (2) Work on the electromagnetic production of strangeness addressed systems involving the strange quark (hyperons) and hyperon electromagnetic production and radiative capture processes. (3) In the work on medium-energy photonuclear reactions, a large-scale continuum shell-model calculation was performed for (γ,N) and (N,γ) reactions at low and medium energies spanning the Δ isobar region

  11. Theoretical Study of Sodium-Water Surface Reaction Mechanism

    Science.gov (United States)

    Kikuchi, Shin; Kurihara, Akikazu; Ohshima, Hiroyuki; Hashimoto, Kenro

    Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using the ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule on the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. It was found that the estimated rate constant of the former was much larger than the latter. The results are the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by Japan Atomic Energy Agency (JAEA) toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR).

  12. Theoretical study of sodium-water surface reaction mechanism

    International Nuclear Information System (INIS)

    Kikuchi, Shin; Kurihara, Akikazu; Ohshima, Hiroyuki; Hashimoto, Kenro

    2012-01-01

    Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using the ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule on the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. It was found that the estimated rate constant of the former was much larger than the latter. The results are the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by Japan Atomic Energy Agency (JAEA) toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)

  13. Theoretical and experimental studies for optimization of PCRV top closures

    International Nuclear Information System (INIS)

    Ottosen, N.S.; Andersen, S.I.

    1975-01-01

    The results from the remaining part of the parameter study and the preparations for the verification of an optimized design are presented. Three models have been made in the same scale and with the same depth to span ratio α as the low LM-3 model from the first investigation, i.e. α=0.35. The model LM-5 was provided with reinforcement in the tensile zone, the upper part of the closure. This reinforcement did not influence the stresses and strains in the load carrying concrete, and the dome failed at the same pressure as in the unreinforced model LM-3. However, the closure did not disintegrate, but failed due to large overall deformations causing seal leakage. In the model LM-6, the inverted dome, which is formed at higher loads as demonstrated in LM-3, was reinforced perpendicular to the supposed middle surface. This reinforcement proved to be effective, giving the dome a higher ultimate load capacity. The LM-6 test stopped due to a circumferential crack in the flange. Finally, the unreinforced LM-7 closure was tested to failure. Apart from minor changes in the flange, LM-7 was identical to LM-3 except for the excavated upper part of the concrete, which in LM-3 formed the heavily cracked tensile zone. The ultimate load and the failure mode observed for this closure were the same as for the LM-3. The experimental results are compared to finite element calculations, in which plasticity and cracking of the concrete are taken into account, and the influence of different material models for the concrete is investigated. A unique failure criterion, which includes failure of the concrete for both tensile and compressive stresses in the same mathematical expression, is proposed. Based on the results obtained from the parameter study, a new closure design is proposed, which is optimized with respect to the requirements at service conditions and ultimate load

  14. A theoretical study of cylindrical ultrasound transducers for intracavitary hyperthermia

    International Nuclear Information System (INIS)

    Lin, W.-L.; Fan, W.-C.; Yen, J.-Y.; Chen, Y.-Y.; Shieh, M.-J.

    2000-01-01

    Purpose: The purpose of this paper was to examine the heating patterns and penetration depth when a cylindrical ultrasound transducer is employed for intracavitary hyperthermia treatments. Methods and Materials: The present study employs a simulation program based on a simplified power deposition model for infinitely long cylindrical ultrasound transducers. The ultrasound power in the tissue is assumed to be exponentially attenuated according to the penetration depth of the ultrasound beam, and a uniform attenuation for the entire treatment region is also assumed. The distribution of specific absorption rate (SAR) ratio (the ratio of SAR for a point within the tissue to that for a specific point on the cavity surface) is used to determine the heating pattern for a set of given parameters. The parameters considered are the ultrasound attenuation in the tissue, the cavity size, and the transducer eccentricity. Results: Simulation results show that the ultrasound attenuation in the tissue, the cavity size, and the transducer eccentricity are the most influential parameters for the distribution of SAR ratio. A low frequency transducer located in a large cavity can produce a much better penetration. The cavity size is the major parameter affecting the penetration depth for a small cavity size, such as interstitial hyperthermia. The heating pattern can also be dramatically changed by the transducer eccentricity and radiating sector. In addition, for a finite length of cylindrical transducer, lower SAR ratio appears in the regions near the applicator's edges. Conclusion: The distribution of SAR ratio indicates the relationship between the treatable region and the parameters if an appropriate threshold of SAR ratio is taken. The findings of the present study comprehend whether or not a tumor is treatable, as well as select the optimal driving frequency, the appropriate cavity size, and the eccentricity of a cylindrical transducer for a specific treatment

  15. Mapping For Literature Conceptual And Theoretical Framework And Methodology Case Of Hot Deep Mining Ventilation Engineering Evaluation And Design

    Directory of Open Access Journals (Sweden)

    Peter M. Lukonde

    2017-09-01

    Full Text Available The paper reports the layout of a mapping process for literature theoretical and conceptual framework and methodology for mining ventilation engineering evaluation design and methodology for a hot deep mine. The purpose of mine ventilation is to provide suitable environmental conditions in working places that promote comfort and efficiency as well as the safety and health of underground personnel. The objectives addressed in this paper include a evaluation of a current mine ventilation system for a hot deep-level mine taking into account the existing ventilation system infrastructure for building of a mine ventilation baseline parametric database for subsequent end of life mine ventilation design and b design of the extension end of mine life ventilation system taking into account increased production high geothermic gradient and subsequent increase in depth of mining. The methodology used in evaluating an existing underground mine ventilation system and designing the extension end of mine life ventilation system employed three stages i Literature mapping to identify authors titles and technical papers at global regional and nationaldistrict scales relevant to the research ii Conceptual and theoretical framework mapping to extract a kernel or core of concepts hypotheses and theories from the literature map to drive the formation of methods of implementation and iii Methodology and implementation mapping to direct and control the processes of data collection analysis and interpretation. A sample case study of a deep-level underground mine has been used in this paper to provide examples of data collection data analysis and interpretation key findings and results discussion and what is new conclusions and recommendations when the proposed mapping process is employed.

  16. Theoretical study of hydrogen-bridged beryllium compounds

    International Nuclear Information System (INIS)

    Hashimoto, Kenro; Osamura, Yoshihiro; Iwata, Suehiro

    1986-01-01

    Ab initio closed-shell SCF method, combined with the energy gradient technique, was applied to study the molecular structures and the stability of (i) beryllium dihydride and its polymers (BeH 2 ) n (n = 1 to 5), and of (ii) monosubstituted beryllium hydrides HBeX (X = BH 2 , CH 3 , NH 2 , OH, F and Cl). Basis set dependence on the geometries and the force constants of BeH 2 and (BeH 2 ) 2 was carefully examined. The minimal basis set gives us a qualitative picture for chemical bonding of beryllium, though at least the split-valence type basis set is needed to obtain quantitative results. The effect of the electron correlation on the dimerization energy of BeH 2 was studied with SDCI and MP3 methods and was not so important as on the dimerization energy of Be atom. The dimer formation of BeH 2 results from the strong orbital interaction between a σ orbital (HOMO) of one of BeH 2 and a vacant 2p π orbital (LUMO) of the other. The energy gain from (BeH 2 ) n to (BeH 2 ) n+1 was almost constant for n = 2, 3, and 4 (about 120 kJ/mol) and it is larger than that from BeH 2 to (BeH 2 ) 2 (about 80 kJ/mol). This result means that in the chemical bonding of Be atom the sp 3 hybridization is more favorable than the sp 2 hybridization, and the sp 2 is more than the sp hybridization. With STO-3G and 3 - 21G basis sets the molecular structures of a series of monosubstituted beryllium hydrides and their dimers were determined, and the vibrational frequencies were evaluated for them. Bond lengths between a Be atom and a neighboring atom become shorter as the electronegativity of the neighboring atom increases. In particular, the bonding with oxygen is found to be very strong. These hydrides tends to dimerize, and the dimerization energy is about 60 ∼ 100 kJ/mol, when the bridged atoms are hydrogen atoms, irrespective of the terminal substituents. (author)

  17. An experimental and theoretical study of reaction steps relevant to the methanol-to-hydrocarbons reaction

    Energy Technology Data Exchange (ETDEWEB)

    Svelle, Stian

    2004-07-01

    The primary objective of the present work is to obtain new insight into the reaction mechanism of the zeolite catalyzed methanol-to-hydrocarbons (MTH) reaction. It was decided to use both experimental and computational techniques to reach this goal. An investigation of the n-butene + methanol system was therefore initiated. Over time, it became apparent that it was possible to determine the rate for the methylation of n-butene by methanol. The ethene and propene systems were therefore reexamined in order to collect kinetic information also for those cases. With the development of user-friendly quantum chemistry programs such as the Gaussian suite of programs, the possibility of applying quantum chemical methods to many types of problems has become readily available even for non-experts. When performing mechanistic studies, there is quite often a considerable synergy effect when combining experimental and computational approaches. The methylation reactions mentioned above turned out to be an issue well suited for quantum chemical investigations. The incentive for examining the halomethane reactivity was the clear analogy to the MTH reaction system. Alkene dimerization was also a reaction readily examined with quantum chemistry. As discussed in the introduction of this thesis, polymethylbenzenes, or their cationic counterparts, are suspected to be key intermediates in the MTH reaction. It was therefore decided to investigate the intrinsic reactivity of these species in the gas-phase by employing sophisticated mass spectrometric (MS) techniques in collaboration with the MS group at the Department of Chemistry, University of Oslo The data thus obtained will also be compared with results from an ongoing computational study on gas phase polymethylbenzenium reactivity. 6 papers presenting various studies are included. The titles are: 1) A Theoretical Investigation of the Methylation of Alkenes with Methanol over Acidic Zeolites. 2) A Theoretical Investigation of the

  18. An experimental and theoretical study of reaction steps relevant to the methanol-to-hydrocarbons reaction

    Energy Technology Data Exchange (ETDEWEB)

    Svelle, Stian

    2004-07-01

    The primary objective of the present work is to obtain new insight into the reaction mechanism of the zeolite catalyzed methanol-to-hydrocarbons (MTH) reaction. It was decided to use both experimental and computational techniques to reach this goal. An investigation of the n-butene + methanol system was therefore initiated. Over time, it became apparent that it was possible to determine the rate for the methylation of n-butene by methanol. The ethene and propene systems were therefore reexamined in order to collect kinetic information also for those cases. With the development of user-friendly quantum chemistry programs such as the Gaussian suite of programs, the possibility of applying quantum chemical methods to many types of problems has become readily available even for non-experts. When performing mechanistic studies, there is quite often a considerable synergy effect when combining experimental and computational approaches. The methylation reactions mentioned above turned out to be an issue well suited for quantum chemical investigations. The incentive for examining the halomethane reactivity was the clear analogy to the MTH reaction system. Alkene dimerization was also a reaction readily examined with quantum chemistry. As discussed in the introduction of this thesis, polymethylbenzenes, or their cationic counterparts, are suspected to be key intermediates in the MTH reaction. It was therefore decided to investigate the intrinsic reactivity of these species in the gas-phase by employing sophisticated mass spectrometric (MS) techniques in collaboration with the MS group at the Department of Chemistry, University of Oslo The data thus obtained will also be compared with results from an ongoing computational study on gas phase polymethylbenzenium reactivity. 6 papers presenting various studies are included. The titles are: 1) A Theoretical Investigation of the Methylation of Alkenes with Methanol over Acidic Zeolites. 2) A Theoretical Investigation of the

  19. Theoretical study of the relativistic molecular rotational g-tensor

    Energy Technology Data Exchange (ETDEWEB)

    Aucar, I. Agustín, E-mail: agustin.aucar@conicet.gov.ar; Gomez, Sergio S., E-mail: ssgomez@exa.unne.edu.ar [Institute for Modeling and Technological Innovation, IMIT (CONICET-UNNE) and Faculty of Exact and Natural Sciences, Northeastern University of Argentina, Avenida Libertad 5400, W3404AAS Corrientes (Argentina); Giribet, Claudia G.; Ruiz de Azúa, Martín C. [Physics Department, Faculty of Exact and Natural Sciences, University of Buenos Aires and IFIBA CONICET, Ciudad Universitaria, Pab. I, 1428 Buenos Aires (Argentina)

    2014-11-21

    An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH{sup +} (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH{sup +} systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.

  20. Theoretical study on onset of cubic distortion product otoacoustic emissions

    Science.gov (United States)

    Vencovský, Václav; Vetešník, Aleš

    2018-05-01

    The distortion product otoacoustic emissions (DPOAEs) are generated when the cochlea is stimulated by two pure tones with different frequencies f1 and f2. Onset of the DPOAE amplitude may have a nonmonotonic complex shape when the f2 is pulsed during a stationary f1 input. Observed complexities have been explained as (1) due to the secondary source of the DPOAE at the distortion product (DP) characteristic site, and (2) due to the spatial distribution of DP sources with different phases. There is also a third possibility that the complexities are due to the suppression of the f1 basilar membrane (BM) response during the f2 onset. In this study, a hydrodynamic cochlea model is used to examine influence of f1 suppression on the time course of DPOAE onset. In particular, a set of simulations was performed for frequency ratio f2/f1 = 1.26 and various levels of the primary tones (L1 and L2=30-70 dB SPL) to determine the relationship between time dependencies of the DPOAE onset and the suppression of the f1 BM response. The model predicts that suppression of the f1 BM response can cause suppression of DPOAE amplitude during the onset period.

  1. Theoretical study of the relativistic molecular rotational g-tensor

    International Nuclear Information System (INIS)

    Aucar, I. Agustín; Gomez, Sergio S.; Giribet, Claudia G.; Ruiz de Azúa, Martín C.

    2014-01-01

    An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH + (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH + systems. Only for the sixth-row Rn atom a significant deviation of this relation is found

  2. Theoretical studies of superconductivity in doped BaCoSO

    Science.gov (United States)

    Qin, Shengshan; Li, Yinxiang; Zhang, Qiang; Le, Congcong; Hu, Jiangping

    2018-06-01

    We investigate superconductivity that may exist in the doped BaCoSO, a multi-orbital Mott insulator with a strong antiferromagnetic ground state. The superconductivity is studied in both t-J type and Hubbard type multi-orbital models by mean field approach and random phase approximation (RPA) analysis. Even if there is no C 4 rotational symmetry, it is found that the system still carries a d-wave like pairing symmetry state with gapless nodes and sign changed superconducting order parameters on Fermi surfaces. The results are largely doping insensitive. In this superconducting state, the three {t_{{2_g}}} orbitals have very different superconducting form factors in momentum space. In particular, the intra-orbital pairing of the {d_{{x^2} - {y^2}}} orbital has an s-wave like pairing form factor. The two methods also predict very different pairing strength on different parts of Fermi surfaces. These results suggest that BaCoSO and related materials can be a new ground to test and establish fundamental principles for unconventional high temperature superconductivity.

  3. Thermochemical study of cyanopyrazines: Experimental and theoretical approaches

    International Nuclear Information System (INIS)

    Miranda, Margarida S.; Morais, Victor M.F.; Matos, M. Agostinha R.

    2006-01-01

    The standard (p - bar =0.1MPa) molar energy of combustion, at T=298.15K, of crystalline 2,3-dicyanopyrazine was measured by static bomb calorimetry, in oxygen atmosphere. The standard molar enthalpy of sublimation, at T=298.15K, was obtained by Calvet Microcalorimetry, allowing the calculation of the standard molar enthalpy of formation of the compound, in the gas phase, at T=298.15K: Δ f H m - bar (g)=(518.7+/-3.4)kJ.mol -1 . In addition, the geometries of all cyanopyrazines were obtained using density functional theory with the B3LYP functional and two basis sets: 6-31G* and 6-311G**. These calculations were then used for a better understanding of the relation between structure and energetics of the cyanopyrazine systems. These calculations also reproduce measured standard molar enthalpies of formation with some accuracy and do provide estimates of this thermochemical parameter for those compounds that could not be studied experimentally, namely the tri- and tetracyanopyrazines: the strong electron withdrawing cyano group on the pyrazine ring makes cyanopyrazines highly destabilized compounds

  4. Theoretical and experimental studies of a magnetically actuated valveless micropump

    International Nuclear Information System (INIS)

    Ashouri, Majid; Shafii, Mohammad Behshad; Moosavi, Ali

    2017-01-01

    This paper presents the prototype design, fabrication, and characterization of a magnetically actuated micropump. The pump body consists of three nozzle/diffuser elements and two pumping chambers connected to the ends of a flat-wall pumping cylinder. A cylindrical permanent magnet placed inside the pumping cylinder acts as a piston which reciprocates by using an external magnetic actuator driven by a motor. The magnetic piston is covered by a ferrofluid to provide self-sealing capability. A prototype composed of three bonded layers of polymethyl-methacrylate (PMMA) has been fabricated. Water has been successfully pumped at pressures of up to 750 Pa and flow rates of up to 700 µ l min −1 while working at the piston actuation frequency of 4 and 5 Hz, respectively. 3D numerical simulations are also carried out to study the performance of the pump. The best experimental and numerical volumetric efficiency of the pump are about 7 and 8%, respectively, at the piston speed of 0.03 m s −1 . The contactless external actuation feature of the design enables integration of the pump with other PMMA-based microfluidic systems with low cost and disposability. (paper)

  5. Theoretical study of bismuth-doped cadmium telluride

    Science.gov (United States)

    Menendez-Proupin, E.; Rios-Gonzalez, J. A.; Pena, J. L.

    Cadmium telluride heavily doped with bismuth has been proposed as an absorber with an intermediate band for solar cells. Increase in the photocurrent has been shown recently, although the overall cell efficiency has not improved. In this work, we study the electronic structure and the formation energies of the defects associated to bismuth impurities. We have performed electronic structure calculations within generalized density functional theory, using the exchange-correlation functional HSE(w) , where the range-separation parameter w has been tuned to reproduce the CdTe bandgap. Improving upon previous reports, we have included the spin-orbit interaction, which modifies the structure of the valence band and the energy levels of bismuth. We have found that interstitial Bi (Bii) tends to occupy Cd vacancies, cadmium substitution (BiCd) creates single donor level, while tellurium substitution (BiTe) is a shallow single acceptor. We investigate the interaction between these point defects and how can they be combined to create a partially filled intermediate band. Supported by FONDECYT Grant 1130437, CONACYT-SENER SUSTENTABILIDAD ENERGETICA/project CeMIE-Sol PY-207450/25 and PY-207450/26. JARG acknowledges CONACYT fellowship for research visit. Powered@NLHPC (ECM-02).

  6. Theoretical study of the properties of BH3NH3

    International Nuclear Information System (INIS)

    Binkley, J.S.; Thorne, L.R.

    1983-01-01

    Borane monoammoniate (BH 3 NH 3 ) has been studied using several ab initio electronic structure methods and Gaussian basis sets. Equilibrium geometries have been computed at the Hartree--Fock level and, using the electron-correlated Moller--Plesset perturbation method, carried out to third order (MP3) with double-zeta polarized quality basis sets. The computed MP3 geometry is in close agreement with recent microwave data; electron correlation is found to be necessary for a proper description of the B--N distance. Hartree--Fock dipole moments and harmonic vibrational frequencies are presented and discussed. Moller--Plesset perturbation theory carried out to fourth order with triple-zeta plus polarization basis sets is used to compute a B--N dissociation energy of 34.7 kcal mol -1 and a (Hartree--Fock zero-point corrected) rotational barrier of 2.065 kcal mol -1 , which is in excellent agreement with the experimental value. Analysis of the dissociation energy as a function of perturbation order indicates that terms involving triple and quadruple substitutions are required in the dissociation energy

  7. Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite

    International Nuclear Information System (INIS)

    Hou, Xin-Juan; Li, Huiquan; Liu, Qinfu; Cheng, Hongfei; He, Peng; Li, Shaopeng

    2015-01-01

    Graphical abstract: - Highlights: • The results indicated that aminoalcohols exist with a mixing of intercalation and grafting. • Aminoalcohols can form strong hydrogen bonds with Al octahedral sheet. • The interaction between aminoalcohols and Si tetrahedral sheet are mainly attributed by vdW force. • Aminoalcohols grafting or intercalating on kaolinite have strong reactivity as electron donors. - Abstract: Fundamental problems related to aminoalcohols intercalating on kaolinite were investigated by using density functional theory method. This study examines the adsorption modes of diethanolamine and triethanolamine on kaolinite, the role of hydrogen bonds and van der Waals (vdW) forces between aminoalcohols and interlayer of kaolinite, and the change of molecular orbital occupancies of functionalized kaolinite. Results show that functionalized kaolinite is physically intercalated and covalently grafted by aminoalcohols. Non-covalent interaction analysis provides a visualized description that intercalated aminoalcohols form strong hydrogen bonds with Al octahedral sheet, and the interaction between aminoalcohols and Si tetrahedral sheet is mainly attributed to weak vdW force. The analysis of molecular orbital occupancies for kaolinite complex showed that the functionalized kaolinite has strong chemical reactivity as electron donors on the sites of grafted or intercalated aminoalcohols for further chemical reaction with other materials

  8. Theoretical study of impurity effects in iron-based superconductors

    Science.gov (United States)

    Navarro Gastiasoro, Maria; Hirschfeld, Peter; Andersen, Brian

    2013-03-01

    Several open questions remain unanswered for the iron-based superconductors (FeSC), including the importance of electronic correlations and the symmetry of the superconducting order parameter. Motivated by recent STM experiments which show a fascinating variety of resonant defect states in FeSC, we adopt a realistic five-band model including electronic Coulomb correlations to study local effects of disorder in the FeSC. In order to minimize the number of free parameters, we use the pairing interactions obtained from spin-fluctuation exchange to determine the homogeneous superconducting state. The ability of local impurity potentials to induce resonant states depends on their scattering strength Vimp; in addition, for appropriate Vimp, such states are associated with local orbital- and magnetic order. We investigate the density of states near such impurities and show how tunneling experiments may be used to probe local induced order. In the SDW phase, we show how C2 symmetry-breaking dimers are naturally formed around impurities which also form cigar-like (pi,pi) structures embedded in the (pi,0) magnetic bulk phase. Such electronic dimers have been shown to be candidates for explaining the so-called nematogens observed previously by QPI in Co-doped CaFe2As2.

  9. Enhanced piezoelectricity of monolayer phosphorene oxides: a theoretical study.

    Science.gov (United States)

    Yin, Huabing; Zheng, Guang-Ping; Gao, Jingwei; Wang, Yuanxu; Ma, Yuchen

    2017-10-18

    Two-dimensional (2D) piezoelectric materials have potential applications in miniaturized sensors and energy conversion devices. In this work, using first-principles simulations at different scales, we systematically study the electronic structures and piezoelectricity of a series of 2D monolayer phosphorene oxides (POs). Our calculations show that the monolayer POs have tunable band gaps along with remarkable piezoelectric properties. The calculated piezoelectric coefficient d 11 of 54 pm V -1 in POs is much larger than those of 2D transition metal dichalcogenide monolayers and the widely used bulk α-quartz and AlN, and almost reaches the level of the piezoelectric effect in recently discovered 2D GeS. Furthermore, two other considerable piezoelectric coefficients, i.e., d 31 and d 26 with values of -10 pm V -1 and 21 pm V -1 , respectively, are predicted in some monolayer POs. We also examine the correlation between the piezoelectric coefficients and energy stability. The enhancement of piezoelectricity for monolayer phosphorene by oxidation will broaden the applications of phosphorene and phosphorene derivatives in nano-sized electronic and piezotronic devices.

  10. Benchmark thermodynamic properties of methylanisoles: Experimental and theoretical study

    International Nuclear Information System (INIS)

    Emel’yanenko, Vladimir N.; Zaitseva, Ksenia V.; Agapito, Filipe; Martinho Simões, José A.; Verevkin, Sergey P.

    2015-01-01

    Highlights: • Thermochemistry of 2-, 3-, and 4-methylanisoles was studied. • Liquid state enthalpies of formation were measured by calorimetry. • Vaporisation enthalpies were derived from by transpiration method. • Ab initio enthalpies of formation are in excellent agreement with experiment. • A new paradigm for obtaining thermochemistry of liquid compounds was suggested. - Abstract: Accurate standard molar enthalpy of formation values in the liquid phase can be obtained by combining high-level quantum chemistry values of gas-phase enthalpies of formation with experimentally determined enthalpies of vaporisation. The procedure is illustrated for 2-, 3-, and 4-methyl-anisoles. Using the W1-F12 and G4 quantum-chemical methods, the gas-phase enthalpies of formation of these compounds at T = 298.15 K were computed. Molar enthalpies of vaporisation for these isomers were measured by the transpiration method. Combining the experimental and the high-level ab initio values, the standard molar enthalpies of formation in the liquid phase for all three isomers were derived and compared with those determined for 2- and 4-methyl-anisoles by using combustion calorimetry

  11. Theoretical design study of the MSFC wind-wheel turbine

    Science.gov (United States)

    Frost, W.; Kessel, P. A.

    1982-01-01

    A wind wheel turbine (WWT) is studied. Evaluation of the probable performance, possible practical applications, and economic viability as compared to other conventional wind energy systems is discussed. The WWT apparatus is essentially a bladed wheel which is directly exposed to the wind on the upper half and exposed to wind through multiple ducting on the lower half. The multiple ducts consist of a forward duct (front concentrator) and two side ducts (side concentrators). The forced rotation of the wheel is then converted to power through appropriate subsystems. Test results on two simple models, a paper model and a stainless steel model, are reported. Measured values of power coefficients over wind speeds ranging from 4 to 16 m/s are given. An analytical model of a four bladed wheel is also developed. Overall design features of the wind turbine are evaluated and discussed. Turbine sizing is specified for a 5 and 25 kW machine. Suggested improvements to the original design to increase performance and performance predictions for an improved WWT design are given.

  12. Experimental and theoretical study of solid solution stability under irradiation

    International Nuclear Information System (INIS)

    Cauvin, Richard.

    1981-08-01

    The behavior of dilute alloys (Al-Zn, Al-Ag, Al-Si, Al-Ge and Al-Mg) under 1 MeV electron irradiation has been studied in a high voltage electron microscope. A phenomenon of homogeneous precipitation induced by irradiation in undersaturated solid solutions (Al-Zn, Al-Ag and Al-Si) has been discovered; the observed precipitates are either coherent or incoherent, but never associated with point defect sinks. The solubility limit is a function of irradiation temperature and flux; but, under irradiation, it does not behave as a true thermal solubility limit (without irradiation). The existing theories (kinetic or strictly thermodynamic) do not account for this phenomenon. It is shown that the irreversibility of the mutual recombination between trapped vacancies and mixed interstitials is the driving force of this homogeneous precipitation. Using a dilute solid solution model, we show that, under irradiation, the homogeneous stationary state, stable from a strictly thermodynamic point of view, can be unstable when the recombination reaction is taken into account. The solubility limit under irradiation is calculated with a nucleation-growth model taking account for this effect; it is proportional to the thermal solubility limit without irradiation. This model explains all the experimental observations [fr

  13. Methodology for the case studies

    NARCIS (Netherlands)

    Smits, M.J.W.; Woltjer, G.B.

    2017-01-01

    This document is about the methodology and selection of the case studies. It is meant as a guideline for the case studies, and together with the other reports in this work package can be a source of inform ation for policy officers, interest groups and researchers evaluating or performing impact

  14. Disclosure of minor mental health problems: an exploratory theoretical study.

    Science.gov (United States)

    Williams, B; Healy, D

    2001-07-01

    The aim of this study was to explore people's experiences, concerns and beliefs about disclosing minor mental health problems by focusing on the ways in which such disclosures are interpreted. Approximately half of people with mental health problems do not seek help. The decision to consult represents just one aspect of the process of revealing one's illness to others. People with mental health problems are known to be reluctant to reveal the existence of those problems through fear of how others might then view them. A qualitative approach was employed. In-depth interviews were carried out with 47 users and nonusers of community mental health services. Interviews were tape-recorded, transcribed and analysed. The data suggest that when people reveal minor mental health problems others interpret these in relation to a number of perceived contextual factors. These include perceptions of the severity and duration of any possible causes, the inner 'strength' of the person, the expected ability of the person to either solve or suppress the experience, and the form and context of the expression itself. The data presented included individuals who were seeking help for relatively 'minor' mental health problems (primarily depression and anxiety) and individuals who had no current mental health problems but routinely managed expressions of their own emotions. Throughout the data there appeared to be no distinct difference between these two groups other than one of the severity of psychological experience. The key elements involved in the interpretation of people's expressions of sadness were essentially the same as those involved in the interpretation of expressions of depression. An appreciation of these contextual factors influencing the interpretation and disclosure of minor mental health problems may aid the development of more person-centred mental health services and inform the content of health education in the mental health field.

  15. Theoretical studies in nuclear reactions and nuclear structure. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    1992-05-01

    Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon`s mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon`s mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon`s mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.

  16. Theoretical studies in nuclear reactions and nuclear structure

    Energy Technology Data Exchange (ETDEWEB)

    1992-05-01

    Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon's mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon's mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon's mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.

  17. Absorption heat cycles. An experimental and theoretical study

    International Nuclear Information System (INIS)

    Abrahamsson, K.

    1993-09-01

    A flow sheeting programme, SHPUMP, was developed for simulating different absorption heat cycles. The programme consists of ten different modules which allow the user to construct his own absorption cycle. The ten modules configurate evaporators, absorbers, generators, rectifiers, condensers, solution heat exchangers, pumps, valves, mixers and splitters. Seven basic and well established absorption cycles are available in the configuration data base of the programme. A new Carnot model is proposed heat cycles. Together with exergy analysis, general equations for the Carnot coefficient of performance and equations for thermodynamic efficiency, exergetic efficiency and exergy index, are derived, discussed and compared for both absorption heat pumps and absorption heat transformers. Utilizing SHPUMP, simulation results are presented for different configurations where absorption heat cycles are suggested to be incorporated in three different unit operations within both pulp and paper and oleochemical industries. One of the application studies reveled that an absorption heat transformer incorporated with an evaporation plant in a major pulp and paper industry, would save 18% of the total prime energy consumption in one of the evaporation plants. It was also concluded that installing an absorption heat pump in a paper drying plant would result in steam savings equivalent to 12 MW. An experimental absorption heat transformer unit operating with self-circulation has been modified and thoroughly tested. A reference heat transformer plant has been designed and installed in a major pulp and paper mill where it is directly incorporated with one of the evaporation plants. Preliminary plant operation data are presented. 72 refs, 63 figs, 33 tabs

  18. Theoretical Study of Amplitude Modulation Application during Radio Frequency Electrocoagulation

    Directory of Open Access Journals (Sweden)

    V. A. Karpuhin

    2015-01-01

    Full Text Available This article concerns the investigation results of influence of the amplitude-modulated acting signal parameters on the thermoelectric characteristics of biological tissues for a specified geometry of the working electrode section during RF mono-polar electrocoagulation. The geometric model ‘electrode - a biological tissue’ was suggested to study the distribution of power and temperature fields in biological tissue during mono-polar coagulation. The model of biological tissue is represented as a cylinder and the needle electrode is an ellipsoid immersed in the biological tissue. The heat and quasi-electrostatics equations are used as a mathematical model. These equations are solved in Comsol Multiphysics environment.As a result, we have got the following findings: the technique of calculating parameters of the PAM acting signal which has a fixed carrier frequency for the needle electrode of a specified geometry and the immersion depth in biological tissues is suggested. Parameters of PAM signal are determined for this electrode geometry. These parameters provide a 60 ... 80°C heating range of biological tissues near the working part of the tool for different amplitudes of acting signal during RF coagulation. It has been found out that both the temperature and the relaxation frequency of biological tissue depend on exposure time for the needle electrode of a specified geometry and immersion depth of the working part of tool into biological tissue.It is shown that the relaxation frequency of the biological tissue, subjected to the radiofrequency pulses, linearly depends on its heating temperature and can be used as a numerical criterion for maintaining the specified temperature conditions. It is found that the relaxation frequency of the biological tissue depends on the contact area of the tool working part and biological tissues. To reduce this dependence it is necessary to provide automatic current control of the output action.

  19. Theoretical studies in nuclear reactions and nuclear structure

    International Nuclear Information System (INIS)

    1992-05-01

    Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon's mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon's mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon's mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e + e - problem and heavy ion dynamics

  20. Theoretical and experimental studies on emissions from wood combustion

    Energy Technology Data Exchange (ETDEWEB)

    Skreiberg, Oeyvind

    1997-12-31

    This thesis discusses experiments on emissions from wood log combustion and single wood particle combustion, both caused by incomplete combustion and emissions of nitric and nitrous oxide, together with empirical and kinetic NO{sub x} modelling. Experiments were performed in three different wood stoves: a traditional stove, a staged air stove and a stove equipped with a catalytic afterburner. Ideally, biomass fuel does not give a net contribution to the greenhouse effect. However, incomplete combustion was found to result in significant greenhouse gas emissions. Empirical modelling showed the excess air ratio and the combustion chamber temperature to be the most important input variables controlling the total fuel-N to NO{sub x} conversion factor. As the result of an international round robin test of a wood stove equipped with a catalytic afterburner, particle emission measurements were found to be the best method to evaluate the environmental acceptability of the tested stove, since the particle emission level was least dependent of the national standards, test procedures and calculation procedures used. In batch single wood particle combustion experiments on an electrically heated small-scale fixed bed reactor the fuel-N to NO conversion factor varied between 0.11-0.86 depending on wood species and operating conditions. A parameter study and homogeneous kinetic modelling on a plug flow reactor showed that, depending on the combustion compliance in question, there is an optimum combination of primary excess air ratio, temperature and residence time that gives a maximum conversion of fuel-N to N{sub 2}. 70 refs., 100 figs., 26 tabs.

  1. Experimental and theoretical studies of d-dot

    International Nuclear Information System (INIS)

    Ishida, Takekazu; Fujii, Masaki; Abe, Taiji; Yamamoto, Masuo; Miki, Shigehito; Kawamata, Shuichi; Satoh, Kazuo; Yotsuya, Tsutomu; Kato, Masaru; Machida, Masahiko; Koyama, Tomio; Terashima, Takahito; Tsukui, Shigeki; Adachi, Motoaki

    2006-01-01

    We propose the idea of d-dot, where a d-wave superconducting dot is embedded in s-wave matrix. Spontaneous half vortices should appear in the four corners of the d-dot [M. Kato, M. Ako, M. Machida, T. Koyama, T. Ishida, Physica C 412-414 (2004) 352; M. Ako, M. Kato, M. Machida, T. Koyama, T. Ishida, Physica C 412-414 (2004) 544; M. Fujii, T. Abe, H. Yoshikawa, S. Miki, S. Kawamata, K. Satoh, T. Yotsuya, M. Kato, M. Machida, T. Koyama, T. Terashima, S. Tsukui, M. Adachi, T. Ishida, Physica C 426-431 (2005) 104]. Symmetric geometry and the fourfold symmetry of the d-dot would be suitable as a building block for constructing the novel physical systems. The phase dynamics of a closed 0-π junction, which can be realized in a small d x 2 -y 2 -dot, is mapped on a quantum two-level system when the system size is small enough. Using two-component Ginzburg-Landau equation, we study the physical properties of d-dots systematically. We prepare epitaxial YBa 2 Cu 3 O 7 (YBCO) films of thickness 100nm on SrTiO 3 substrates using a laser ablation apparatus. The d-dot is fabricated by a photolithography, electron beam lithography EB and an electron cyclotron resonance (ECR) etching, a focused ion beam microscope, and a lift-off technique. Local vortex profile is investigated using a SQUID microscope when d-dot is cooled in zero field

  2. Experimental and theoretical study of radon levels in a house

    International Nuclear Information System (INIS)

    Ameon, R.; Dupuis, M.; Marie, L.; Diez, O.; LionS, J.; Tymen, G.

    2006-01-01

    Full text of publication follows: Radon being a radioactive gas of natural origin is omnipresent everywhere at the surface of earth. It is created by the radium decay issued from the uranium contained in the earth crust and more specifically in granitic and volcanic subsoils. Because of the dilution due to air masses, its concentration in open air is low. On the other hand, radon may accumulate in the confined atmosphere of buildings and achieve high concentration levels. Across France, it has been estimated that 300 000 individual dwellings present concentration higher than the French reference level of 400 Bq.m -3 and that 60 000 other ones would exhibit concentration above 1 000 Bq.m -3 , the French warning threshold. Indoor radon concentration may vary significantly for various reasons, including design of buildings, radium content and texture of the soil in contact with the building's slab and walls, the under pressure value between the inside and outside and the fresh air supply rate. These considerations have led the I.R.S.N. to develop a code called R.A.D.O.N. 2 for conducting simple and methodical studies of indoor radon concentrations, to take into account the above-mentioned factors. But, the achievement of an effective diagnosis and risk management -aiding tool requires to first check its validity on the phenomenological model at the origin of the code. A 3-year experimental follow-up was, thus, conducted within an unoccupied house built on an uranium-bearing geological formation. After characterization of the subsoil, the instrumentation was implemented on site to continuously monitor the following parameters: - the radon source term in the building (exhalation rate of 222 Rn at the ground/building interface and at soil surface, radon concentration at the soil and in outdoor air), - the radon penetration by advection (differential pressure in the house basement), - the driving mechanisms for natural ventilation in the house (weather conditions, indoor

  3. Experimental and theoretical study of radon levels in a house

    Energy Technology Data Exchange (ETDEWEB)

    Ameon, R.; Dupuis, M.; Marie, L.; Diez, O.; LionS, J. [Institute for Radiological Protection and Nuclear Safety, Fontenay-aux-roses (France); Tymen, G. [LARAAH, Universite de Bretagne Occidentale, Brest (France)

    2006-07-01

    Full text of publication follows: Radon being a radioactive gas of natural origin is omnipresent everywhere at the surface of earth. It is created by the radium decay issued from the uranium contained in the earth crust and more specifically in granitic and volcanic subsoils. Because of the dilution due to air masses, its concentration in open air is low. On the other hand, radon may accumulate in the confined atmosphere of buildings and achieve high concentration levels. Across France, it has been estimated that 300 000 individual dwellings present concentration higher than the French reference level of 400 Bq.m{sup -3} and that 60 000 other ones would exhibit concentration above 1 000 Bq.m{sup -3}, the French warning threshold. Indoor radon concentration may vary significantly for various reasons, including design of buildings, radium content and texture of the soil in contact with the building's slab and walls, the under pressure value between the inside and outside and the fresh air supply rate. These considerations have led the I.R.S.N. to develop a code called R.A.D.O.N. 2 for conducting simple and methodical studies of indoor radon concentrations, to take into account the above-mentioned factors. But, the achievement of an effective diagnosis and risk management -aiding tool requires to first check its validity on the phenomenological model at the origin of the code. A 3-year experimental follow-up was, thus, conducted within an unoccupied house built on an uranium-bearing geological formation. After characterization of the subsoil, the instrumentation was implemented on site to continuously monitor the following parameters: - the radon source term in the building (exhalation rate of {sup 222}Rn at the ground/building interface and at soil surface, radon concentration at the soil and in outdoor air), - the radon penetration by advection (differential pressure in the house basement), - the driving mechanisms for natural ventilation in the house (weather

  4. Theoretical Study of Spin Crossover in 30 Iron Complexes.

    Science.gov (United States)

    Kepp, Kasper P

    2016-03-21

    Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative metabolism and promising technological potential. The SCO tendency depends on the free energy balance of high- and low-spin states, which again depends on physical effects such as dispersion, relativistic effects, and vibrational entropy. This work studied 30 different iron SCO systems with experimentally known thermochemical data, using 12 different density functionals. Remarkably general entropy-enthalpy compensation across SCO systems was identified (R = 0.82, p = 0.002) that should be considered in rational SCO design. Iron(II) complexes displayed higher ΔH and ΔS values than iron(III) complexes and also less steep compensation effects. First-coordination sphere ΔS values computed from numerical frequencies reproduce most of the experimental entropy and should thus be included when modeling spin-state changes in inorganic chemistry (R = 0.52, p = 3.4 × 10(-3); standard error in TΔS ≈ 4.4 kJ/mol at 298 K vs 16 kJ/mol of total TΔS on average). Zero-point energies favored high-spin states by 9 kJ/mol on average. Interestingly, dispersion effects are surprisingly large for the SCO process (average: 9 kJ/mol, but up to 33 kJ/mol) and favor the more compact low-spin state. Relativistic effects favor low-spin by ∼9 kJ/mol on average, but up to 24 kJ/mol. B3LYP*, TPSSh, B2PLYP, and PW6B95 performed best for the typical calculation scheme that includes ZPE. However, if relativistic and dispersion effects are included, only B3LYP* remained accurate. On average, high-spin was favored by LYP by 11-15 kJ/mol relative to other correlation functionals, and by 4.2 kJ/mol per 1% HF exchange in hybrids. 13% HF exchange was optimal without dispersion, and 15% was optimal with all effects included for these systems.

  5. Theoretical study of ultraviolet induced photodissociation dynamics of sulfuric acid

    Energy Technology Data Exchange (ETDEWEB)

    Murakami, Tatsuhiro; Ohta, Ayumi; Suzuki, Tomoya; Ikeda, Kumiko [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan); Danielache, Sebastian O. [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan); Earth-Life Science Institute (ELSI), Tokyo Institute of Technology (Japan); Department of Environmental Science and Techonology, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yoohama 226-8502 (Japan); Nanbu, Shinkoh, E-mail: shinkoh.nanbu@sophia.ac.jp [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan)

    2015-05-01

    Highlights: • Photodissociation dynamics of H{sub 2}SO{sub 4} at low-lying electronically excited states were investigated. • Photochemical processes were simulated by on-the-fly ab initio MD. • Sulfuric acid after the excitation to the S{sub 1} state dissociated to HSO{sub 4}(1{sup 2}A″) + H({sup 2}S). • Sulfuric acid after the excitation to the S{sub 2} state dissociated to HSO{sub 4}(2{sup 2}A″) + H({sup 2}S). • The energy region of the UV spectra where NMD fractionation may occur is predicted. - Abstract: Photodissociation dynamics of sulfuric acid after excitation to the first and second excited states (S{sub 1} and S{sub 2}) were studied by an on-the-fly ab initio molecular dynamics simulations based on the Zhu–Nakamura version of the trajectory surface hopping (ZN-TSH). Forces acting on the nuclear motion were computed on-the-fly by CASSCF method with Dunning’s augmented cc-pVDZ basis set. It was newly found that the parent molecule dissociated into two reaction-channels (i) HSO{sub 4}(1{sup 2}A″) + H({sup 2}S) by S{sub 1}-excitation, and (ii) HSO{sub 4}(2{sup 2}A″) + H({sup 2}S) by S{sub 2}-excitation. The direct dissociation dynamics yield products different from the SO{sub 2} + 2OH fragments often presented in the literature. Both channels result in the same product and differs only in the electronic state of the HSO{sub 4} fragment{sub .} The trajectories running on S{sub 2} do not hop with S{sub 0} and a nonadiabatic transition happens at the S{sub 2}–S{sub 1} conical intersection located at a longer OH bond-length than the S{sub 1}–S{sub 0} intersection producing an electronic excited state (2{sup 2}A″) of HSO{sub 4} product.

  6. Case study - Argentina

    International Nuclear Information System (INIS)

    Diaz, E.

    1986-01-01

    Antecedents and experience of nuclear activities in Argentina; the Atomic Energy Commission (CNEA). First development and research activities. Research reactors and radioisotopes plants. Health physics and safety regulations. - Feasibility studies for the first nuclear power plant. Awarding the first plant CNA I (Atucha I). Relevant data related to the different project stages. Plant performance. - Feasibility study for the second nuclear power plant. Awarding the second plant CNE (Central Nuclear Embalse). Relevant data related to established targets. Differences compared with the first station targets. Local participation. Plant performance. (orig./GL)

  7. Experimental and Theoretical Study of Microturbine-Based BCHP System

    International Nuclear Information System (INIS)

    Fairchild, P.D.

    2001-01-01

    On-site and near-site distributed power generation (DG), as part of a Buildings Cooling, Heating and Power (BCHP) system, brings both electricity and waste heat from the DG sources closer to the end user's electric and thermal loads. Consequently, the waste heat can be used as input power for heat-activated air conditioners, chillers, and desiccant dehumidification systems; to generate steam for space heating; or to provide hot water for laundry, kitchen, cleaning services and/or rest rooms. By making use of what is normally waste heat, BCHP systems meet a building's electrical and thermal loads with a lower input of fossil fuel, yielding resource efficiencies of 40 to 70% or more. To ensure the success of BCHP systems, interactions of a DG system-such as a microturbine and thermal heat recovery units under steady-state modes of operation with various exhaust back pressures-must be considered. This article studies the performance and emissions of a 30-kW microturbine over a range of design and off-design conditions in steady-state operating mode with various back pressures. In parallel with the experimental part of the project, a BCHP mathematical model was developed describing basic thermodynamic and hydraulic processes in the system, heat and material balances, and the relationship of the balances. to the system configuration. The model can determine the efficiency of energy conversion both for an individual microturbine unit and for the entire BCHP system for various system configurations and external loads. Based on actual data Tom a 30-kW microturbine, linear analysis was used to obtain an analytical relationship between the changes in the thermodynamic and hydraulic parameters of the system. The actual data show that, when the backpressure at the microturbine exhaust outlet is increased to the maximum of 7 in. WC (0.017 atm), the microturbine's useful power output decreases by from 3.5% at a full power setting of 30 kW to 5.5% at a one-third power setting (10

  8. A Theoretical and Experimental Study of DNA Self-assembly

    Science.gov (United States)

    Chandran, Harish

    The control of matter and phenomena at the nanoscale is fast becoming one of the most important challenges of the 21st century with wide-ranging applications from energy and health care to computing and material science. Conventional top-down approaches to nanotechnology, having served us well for long, are reaching their inherent limitations. Meanwhile, bottom-up methods such as self-assembly are emerging as viable alternatives for nanoscale fabrication and manipulation. A particularly successful bottom up technique is DNA self-assembly where a set of carefully designed DNA strands form a nanoscale object as a consequence of specific, local interactions among the different components, without external direction. The final product of the self-assembly process might be a static nanostructure or a dynamic nanodevice that performs a specific function. Over the past two decades, DNA self-assembly has produced stunning nanoscale objects such as 2D and 3D lattices, polyhedra and addressable arbitrary shaped substrates, and a myriad of nanoscale devices such as molecular tweezers, computational circuits, biosensors and molecular assembly lines. In this dissertation we study multiple problems in the theory, simulations and experiments of DNA self-assembly. We extend the Turing-universal mathematical framework of self-assembly known as the Tile Assembly Model by incorporating randomization during the assembly process. This allows us to reduce the tile complexity of linear assemblies. We develop multiple techniques to build linear assemblies of expected length N using far fewer tile types than previously possible. We abstract the fundamental properties of DNA and develop a biochemical system, which we call meta-DNA, based entirely on strands of DNA as the only component molecule. We further develop various enzyme-free protocols to manipulate meta-DNA systems and provide strand level details along with abstract notations for these mechanisms. We simulate DNA circuits by

  9. For a new dialogue between theoretical and empirical studies in evo-devo

    Directory of Open Access Journals (Sweden)

    Giuseppe eFusco

    2015-08-01

    Full Text Available Despite its potentially broad scope, current evo-devo research is largely dominated by empirical developmental studies, whereas comparably little role is played by theoretical research. I argue that this represents an obstacle to a wider appreciation of evo-devo and its integration within a more comprehensive evolutionary theory, and that this situation is causally linked to a limited exchange between theoretical and experimental studies in evo-devo. I discuss some features of current theoretical work in evo-devo, highlighting some possibly concurring impediments to an effective dialogue with experimental studies. Finally, I advance two suggestions for enhancing fruitful cross-fertilization between theoretical and empirical studies in evo-devo: i to broaden the scope of evo-devo beyond its current conceptualization, teaming up with other variational approaches to the study of evolution, and ii to develop more effective forms of scientific interaction and communication.

  10. Game Theoretic Centrality Analysis of Terrorist Networks : The Cases of Jemaah Islamiyah and Al Qaeda

    NARCIS (Netherlands)

    Lindelauf, R.; Hamers, H.J.M.; Husslage, B.G.M.

    2011-01-01

    The identification of key players in a terrorist network can lead to prevention of attacks, due to efficient allocation of surveillance means or isolation of key players in order to destabilize the network. In this paper we introduce a game theoretic approach to identify key players in terrorist

  11. Individual Tariffs for Mobile Services: Theoretical Framework and a Computational Case in Mobile Music

    OpenAIRE

    Chen, Hong; Pau, Louis-François

    2007-01-01

    textabstractThis paper introduces individual tariffs at service and content bundle level in mobile communications. It gives a theoretical framework (economic, sociological) as well as a computational game solution method. The user can be an individual or a community. Individual tariffs are decided through interactions between the user and the supplier. A numerical example from mobile music illustrates the concepts.

  12. Exploring Asynchrony as a Theoretical Framework for Understanding Giftedness: A Case of Cognitive Dissonance?

    Science.gov (United States)

    Andronaco, Julie A.; Shute, Rosalyn; McLachlan, Angus

    2014-01-01

    Asynchrony is a theoretical construct that views the intellectually gifted child as inherently vulnerable because of disparities arising from the mismatch between his or her chronological age and mental age. Such disparities, for example, between wanting to belong but being intellectually out of step with peers, are said to give rise to a…

  13. Centrifugal compressor case study

    Energy Technology Data Exchange (ETDEWEB)

    Eckert, B.

    2010-10-15

    Three centrifugal compressors at a pipeline station were retrofitted with higher head impellers in 2008. The owners of the station experienced vibration problems over the following 2 years that caused transmitter and position failures that were assumed to be flow-induced pulsations. A vibration and pulsation analysis indicated that the shell mode piping vibration excited by the blade pass pulsation was responsible for the failures. This study outlined factors that contributed to the vibration problem. Interferences between the compressor and shell mode piping natural frequencies were predicted, and potential excitation sources were examined. The study demonstrated how centrifugal vibration analyses can be used during the design phase to avoid costly adjustments. Recommendations included the addition of stiffeners to alter the shell modes, and the addition of constrained layer damping material to reduce resonant responses. 2 refs., 1 tab., 12 figs.

  14. Case study: Tourism marketing

    OpenAIRE

    Kennell, James

    2014-01-01

    Tourism can be a challenging subject for students because it is both dynamic and susceptible to economic turbulence and shifts in trends. Tourism: A Modern Synthesis is an essential textbook for tourism students looking for a clear and comprehensive introduction to their studies which helps overcome these challenges. The authors apply a strong business approach to the subject reflecting developments in the teaching and content of modern courses and the text covers both key principles and cont...

  15. Theoretical studies in nuclear reaction and nuclear structure. Final report, January 1, 1975--June 30, 1976

    International Nuclear Information System (INIS)

    Banerjee, M.K.; Griffin, J.J.

    1977-07-01

    Progress in theoretical research is reported under the following readings: (1) few nuclear reactions, Eikonal approximations, and optical models; (2) pion reactions; (3) nuclear structure by reaction studies; (4) nuclear dynamics

  16. Case Study: Derechos Digitales

    Directory of Open Access Journals (Sweden)

    Cameron Neylon

    2017-10-01

    Full Text Available Derechos Digitales is a Latin American advocacy and research network focussed on freedom on the internet, privacy and copyright reform. For the pilot project a specific IDRC funded project was the notional focus of study. However in practice the effort for considering data sharing was aimed at being organisation wide. The organisation already shares reports and other resources (particularly images and infographics by default. While open data was described as being “in the DNA of the organisation” there was little practice across the network of sharing preliminary and in-process materials. Some aspects of data collection on research projects, particularly to do with copyright and legal issues, have significant privacy issues and as the organisation focuses on privacy as one of its advocacy areas this is taken very seriously. Many materials from research projects are not placed online at all. Derechos Digitales run distributed projects and this creates challenges for consistent management. Alongside this the main contact at DD changed during the course of the pilot. This exchange exemplified the challenges of maintaining organisational systems and awareness through a personnel change.

  17. Case study: Khoramdareh County

    Directory of Open Access Journals (Sweden)

    Vahid Riahi Riahi

    2016-10-01

    Full Text Available Environmental sustainability of rural settlements based on a systematic viewpoint may be defined as a realization of sustainable development in different social, economic and environmental aspects of rural areas. Achieving this goal requires that we pay more attention to effective elements and factors through a set of sustainability indices. This research was meant to analyze sustainable factors of rural settlement in three dimensions: environmental, social and economic context using multi-criteria decision analysis and explanation of the relationships between its active and effective factors in the rural area of the Khorramdarreh County in the province of Zanjan. The research method used is the descriptive analytic approach. Data from 287 households were sampled randomly from a total of 1143 households in the four villages including: Rahmat Abad, Alvand, Baghdareh and, Sukhariz (out of 15 villages in the Khorramdarreh County. In the process of doing this research and after calculating the weights, the difference in the sustainability of environmental, social, economic and physical aspects in rural areas of this county have been determined. Data was collected using library and field research through questionnaires. Data analysis was performed by the One-Sample t Test and the Vikur and path analysis techniques, using statistical software SPSS. The findings show that environmental sustainability in the study area is half desirable. Among the different aspects of environmental sustainability, the most effective factors are physical, economic, social and environmental aspects, respectively. Little attention of policy-making –system to socio-cultural and environmental aspects, especially in practice, and rapid and unplanned utilization of production resources are the most important factors affecting this situation in two given dimensions. Although, in programmed documents the planning system agents emphasize on the socio-cultural sustainability

  18. Theoretical study of solvent effects on the coil-globule transition

    Science.gov (United States)

    Polson, James M.; Opps, Sheldon B.; Abou Risk, Nicholas

    2009-06-01

    The coil-globule transition of a polymer in a solvent has been studied using Monte Carlo simulations of a single chain subject to intramolecular interactions as well as a solvent-mediated effective potential. This solvation potential was calculated using several different theoretical approaches for two simple polymer/solvent models, each employing hard-sphere chains and hard-sphere solvent particles as well as attractive square-well potentials between some interaction sites. For each model, collapse is driven by variation in a parameter which changes the energy mismatch between monomers and solvent particles. The solvation potentials were calculated using two fundamentally different methodologies, each designed to predict the conformational behavior of polymers in solution: (1) the polymer reference interaction site model (PRISM) theory and (2) a many-body solvation potential (MBSP) based on scaled particle theory introduced by Grayce [J. Chem. Phys. 106, 5171 (1997)]. For the PRISM calculations, two well-studied solvation monomer-monomer pair potentials were employed, each distinguished by the closure relation used in its derivation: (i) a hypernetted-chain (HNC)-type potential and (ii) a Percus-Yevick (PY)-type potential. The theoretical predictions were each compared to results obtained from explicit-solvent discontinuous molecular dynamics simulations on the same polymer/solvent model systems [J. Chem. Phys. 125, 194904 (2006)]. In each case, the variation in the coil-globule transition properties with solvent density is mostly qualitatively correct, though the quantitative agreement between the theory and prediction is typically poor. The HNC-type potential yields results that are more qualitatively consistent with simulation. The conformational behavior of the polymer upon collapse predicted by the MBSP approach is quantitatively correct for low and moderate solvent densities but is increasingly less accurate for higher densities. At high solvent densities

  19. Contextualized analysis of a needs assessment using the Theoretical Domains Framework: a case example in endocrinology.

    Science.gov (United States)

    Lazure, Patrice; Bartel, Robert C; Biller, Beverly M K; Molitch, Mark E; Rosenthal, Stephen M; Ross, Judith L; Bernsten, Brock D; Hayes, Sean M

    2014-07-24

    The Theoretical Domains Framework (TDF) is a set of 14 domains of behavior change that provide a framework for the critical issues and factors influencing optimal knowledge translation. Considering that a previous study has identified optimal knowledge translation techniques for each TDF domain, it was hypothesized that the TDF could be used to contextualize and interpret findings from a behavioral and educational needs assessment. To illustrate this hypothesis, findings and recommendations drawn from a 2012 national behavioral and educational needs assessment conducted with healthcare providers who treat and manage Growth and Growth Hormone Disorders, will be discussed using the TDF. This needs assessment utilized a mixed-methods research approach that included a combination of: [a] data sources (Endocrinologists (n:120), Pediatric Endocrinologists (n:53), Pediatricians (n:52)), [b] data collection methods (focus groups, interviews, online survey), [c] analysis methodologies (qualitative - analyzed through thematic analysis, quantitative - analyzed using frequencies, cross-tabulations, and gap analysis). Triangulation was used to generate trustworthy findings on the clinical practice gaps of endocrinologists, pediatric endocrinologists, and general pediatricians in their provision of care to adult patients with adult growth hormone deficiency or acromegaly, or children/teenagers with pediatric growth disorders. The identified gaps were then broken into key underlying determinants, categorized according to the TDF domains, and linked to optimal behavioral change techniques. The needs assessment identified 13 gaps, each with one or more underlying determinant(s). Overall, these determinants were mapped to 9 of the 14 TDF domains. The Beliefs about Consequences domain was identified as a contributing determinant to 7 of the 13 challenges. Five of the gaps could be related to the Skills domain, while three were linked to the Knowledge domain. The TDF categorization of

  20. Contextualized analysis of a needs assessment using the Theoretical Domains Framework: a case example in endocrinology

    Science.gov (United States)

    2014-01-01

    Background The Theoretical Domains Framework (TDF) is a set of 14 domains of behavior change that provide a framework for the critical issues and factors influencing optimal knowledge translation. Considering that a previous study has identified optimal knowledge translation techniques for each TDF domain, it was hypothesized that the TDF could be used to contextualize and interpret findings from a behavioral and educational needs assessment. To illustrate this hypothesis, findings and recommendations drawn from a 2012 national behavioral and educational needs assessment conducted with healthcare providers who treat and manage Growth and Growth Hormone Disorders, will be discussed using the TDF. Methods This needs assessment utilized a mixed-methods research approach that included a combination of: [a] data sources (Endocrinologists (n:120), Pediatric Endocrinologists (n:53), Pediatricians (n:52)), [b] data collection methods (focus groups, interviews, online survey), [c] analysis methodologies (qualitative - analyzed through thematic analysis, quantitative - analyzed using frequencies, cross-tabulations, and gap analysis). Triangulation was used to generate trustworthy findings on the clinical practice gaps of endocrinologists, pediatric endocrinologists, and general pediatricians in their provision of care to adult patients with adult growth hormone deficiency or acromegaly, or children/teenagers with pediatric growth disorders. The identified gaps were then broken into key underlying determinants, categorized according to the TDF domains, and linked to optimal behavioral change techniques. Results The needs assessment identified 13 gaps, each with one or more underlying determinant(s). Overall, these determinants were mapped to 9 of the 14 TDF domains. The Beliefs about Consequences domain was identified as a contributing determinant to 7 of the 13 challenges. Five of the gaps could be related to the Skills domain, while three were linked to the Knowledge domain

  1. Alternative sources of power generation, incentives and regulatory mandates: a theoretical approach to the Colombian case

    International Nuclear Information System (INIS)

    Zapata, Carlos M; Zuluaga Monica M; Dyner, Isaac

    2005-01-01

    Alternative Energy Generation Sources are turning relevant in several countries worldwide because of technology improvement and the environmental treatment. In this paper, the most common problems of renewable energy sources are accomplished, different incentives and regulatory mandates from several countries are exposed, and a first theoretical approach to a renewable energies incentive system in Colombia is discussed. The paper is fundamentally in theoretical aspects and international experience in renewable energies incentives to accelerate their diffusion; features are analyzed towards a special incentive system for renewable energies in Colombia. As a conclusion, in Colombia will be apply indirect incentives like low interest rate, taxes exemptions and so on. But these incentives are applied to limit the support of electricity productivity in generating organizations.

  2. Theoretical Study on the Flow of Refilling Stage in a Safety Injection Tank

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jun Sang [Halla Univ. Daejeon (Korea, Republic of)

    2017-10-15

    In this study, a theoretical analysis was performed to the flow of refilling stage in a safety injection tank, which is the core cooling system of nuclear power plant in an emergency. A theoretical model was proposed with a nonlinear governing equation defining on the flow of the refilling process of the coolant. Utilizing the Taylor-series expansion, the 1st - order approximation flow equation was obtained, along with its analytic solution of closed type, which could predict accurately the variations of free surface height and flow rate of the coolant. The availability of theoretical result was confirmed by comparing with previous experimental results.

  3. An in-depth analysis of theoretical frameworks for the study of care coordination

    Directory of Open Access Journals (Sweden)

    Sabine Van Houdt

    2013-06-01

    Full Text Available Introduction: Complex chronic conditions often require long-term care from various healthcare professionals. Thus, maintaining quality care requires care coordination. Concepts for the study of care coordination require clarification to develop, study and evaluate coordination strategies. In 2007, the Agency for Healthcare Research and Quality defined care coordination and proposed five theoretical frameworks for exploring care coordination. This study aimed to update current theoretical frameworks and clarify key concepts related to care coordination. Methods: We performed a literature review to update existing theoretical frameworks. An in-depth analysis of these theoretical frameworks was conducted to formulate key concepts related to care coordination.Results: Our literature review found seven previously unidentified theoretical frameworks for studying care coordination. The in-depth analysis identified fourteen key concepts that the theoretical frameworks addressed. These were ‘external factors’, ‘structure’, ‘tasks characteristics’, ‘cultural factors’, ‘knowledge and technology’, ‘need for coordination’, ‘administrative operational processes’, ‘exchange of information’, ‘goals’, ‘roles’, ‘quality of relationship’, ‘patient outcome’, ‘team outcome’, and ‘(interorganizational outcome’.Conclusion: These 14 interrelated key concepts provide a base to develop or choose a framework for studying care coordination. The relational coordination theory and the multi-level framework are interesting as these are the most comprehensive.

  4. Case studies of uncommon headaches.

    Science.gov (United States)

    Evans, Randolph W

    2006-05-01

    The following interesting and uncommon headache disorders are presented through case studies: exploding head syndrome, hypnic headache, neck-tongue syndrome, "Alice in Wonderland" syndrome, nummular headache, red ear syndrome, burning mouth syndrome, spontaneous intracranial hypotension syndrome, and cardiac cephalalgia.

  5. HYDROGEOLOGIC CASE STUDIES (DENVER PRESENTATION)

    Science.gov (United States)

    Hydrogeology is the foundation of subsurface site characterization for evaluations of monitored natural attenuation (MNA). Three case studies are presented. Examples of the potentially detrimental effects of drilling additives on ground-water samples from monitoring wells are d...

  6. HYDROGEOLOGIC CASE STUDIES (CHICAGO, IL)

    Science.gov (United States)

    Hydrogeology is the foundation of subsurface site characterization for evaluations of monitored natural attenuation (MNA). Three case studies are presented. Examples of the potentially detrimental effects of drilling additives on ground-water samples from monitoring wells are d...

  7. Hydrogeologic Case Studies (Seattle, WA)

    Science.gov (United States)

    Hydrogeology is the foundation of subsurface site characterization for evaluations of monitored natural attenuation (MNA). Three case studies are presented. Examples of the potentially detrimental effects of drilling additives on ground-water samples from monitoring wells are d...

  8. a case study ondo state

    African Journals Online (AJOL)

    user

    the design of a Government Cloud (G-Cloud) network for Ondo State Government which will ... network for a developing economy; a case study of ... France is one of those countries that favour .... Arequipa city. .... Where region 0 = Akure, 1 =.

  9. Theoretical and experimental studies on electric field and confinement in helical systems

    International Nuclear Information System (INIS)

    Sanuki, H.; Itoh, K.; Todoroki, J.; Ida, K.; Idei, H.; Iguchi, H.; Yamada, H.

    1994-06-01

    The present study consists of two parts. The first part is oriented to a theoretical model of selfconsistent analysis to determine simultaneously the electric field and loss cone boundary in heliotron/torsatron configurations under the influence of nonclassical particle losses. The second part is referred to the analysis on NBI heated and ECH plasmas in Compact Helical System (CHS) device. A comparison is made between theoretical results and experimental observations. (author)

  10. The Extended Likeability Framework: A Theoretical Framework for and a Practical Case of Designing Likeable Media Applications for Preschoolers

    Directory of Open Access Journals (Sweden)

    Vero vanden Abeele

    2008-01-01

    Full Text Available A theoretical framework and practical case for designing likeable interactive media applications for preschoolers in the home environment are introduced. First, we elaborate on the theoretical framework. We introduce the uses and gratifications paradigm (U&G. We argue that U&G is a good approach to researching likeability of media applications. Next, we complete the U&G framework with expectancy-value (EV theory. EV theory helps us move from theoretical insights to concrete design guidelines. Together, the U&G framework and the EV model form the foundation of our extended likeability framework for the design and evaluation of interactive media applications, for preschoolers in the home environment. Finally, we demonstrate a practical case of our extended likeability framework via the research project CuTI. The CuTI project aims at revealing those particular user gratifications and design attributes that are important to support playful behaviour and fun activities of preschoolers in the home environment.

  11. Glycolate adsorption at gold and platinum electrodes: A theoretical and in situ spectroelectrochemical study

    International Nuclear Information System (INIS)

    Delgado, Jose Manuel; Blanco, Raquel; Orts, Jose Manuel; Perez, Juan Manuel; Rodes, Antonio

    2010-01-01

    The adsorption of glycolate anions at sputtered gold thin-film electrodes was studied in perchloric acid solutions by cyclic voltammetry experiments combined with in situ Surface Enhanced Raman Scattering (SERS) and Surface Enhanced Infrared Reflection Absorption Spectroscopy under attenuated total reflection conditions (ATR-SEIRAS). Theoretical harmonic vibrational frequencies and band intensities obtained from B3LYP/LANL2DZ,6-31+G(d) calculations for glycolate species adsorbed on Au clusters with (1 1 1) orientation were used to interpret the experimental spectra. Vibrational data confirm the bidentate bonding of glycolate anions through the oxygen atoms of the carboxylate group, in a bridge configuration with the OCO plane perpendicular to the metal surface. The DFT calculations show no significant effect of the total charge of the metal cluster-adsorbate adduct on the vibrational frequencies of adsorbed glycolate species. The infrared experimental study is extended to platinum films electrochemically deposited onto sputtered gold thin-film electrodes showing the potential-dependent formation of adsorbed CO upon dissociative adsorption of glycolate anions. As in the case of gold, the reversible adsorption of glycolate anions takes place in a bidentate configuration as predicted by DFT calculations for glycolate adsorbed on Pt(1 1 1) clusters. At low glycolic acid concentration, the in situ ATR-SEIRA spectra evidence the formation of adsorbed oxalate as reaction intermediate.

  12. Theoretical Study of Palladium Membrane Reactor Performance During Propane Dehydrogenation Using CFD Method

    Directory of Open Access Journals (Sweden)

    Kamran Ghasemzadeh

    2017-04-01

    Full Text Available This study presents a 2D-axisymmetric computational fluid dynamic (CFD model to investigate the performance Pd membrane reactor (MR during propane dehydrogenation process for hydrogen production. The proposed CFD model provided the local information of temperature and component concentration for the driving force analysis. After investigation of mesh independency of CFD model, the validation of CFD model results was carried out by other modeling data and a good agreement between CFD model results and theoretical data was achieved. Indeed, in the present model, a tubular reactor with length of 150 mm was considered, in which the Pt-Sn-K/Al2O3 as catalyst were filled in reaction zone. Hence, the effects of the important operating parameter (reaction temperature on the performances of membrane reactor (MR were studied in terms of propane conversion and hydrogen yield. The CFD results showed that the suggested MR system during propane dehydrogenation reaction presents higher performance with respect to once obtained in the conventional reactor (CR. In particular, by applying Pd membrane, was found that propane conversion can be increased from 41% to 49%. Moreover, the highest value of propane conversion (X = 91% was reached in case of Pd-Ag MR. It was also established that the feed flow rate of the MR is to be the one of the most important factors defining efficiency of the propane dehydrogenation process.

  13. Theoretical studies of field-reversed configurations (FRCs) and experimental study of the FRC during translation

    Energy Technology Data Exchange (ETDEWEB)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.; Klingner, P.L.; Linford, R.K.; McKenna, K.F.; Rej, D.J.; Schwarzmeier, J.L.; Sgro, A.; Sherwood, E.G.

    1984-08-01

    Theoretical studies of FRC stability and tranport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in 2-dimensional hybrid-code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower-hybrid-drift instability in parameter regimes relevant to experiments show good agreement with a nonlocal theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a dc solenoid, and trapped by magnetic mirrors has been studied in the FRX-C/T experiment.

  14. Theoretical studies of field-reversed configurations (FRCs) and experimental study of the FRC during translation

    International Nuclear Information System (INIS)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.

    1984-08-01

    Theoretical studies of FRC stability and tranport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in 2-dimensional hybrid-code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower-hybrid-drift instability in parameter regimes relevant to experiments show good agreement with a nonlocal theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a dc solenoid, and trapped by magnetic mirrors has been studied in the FRX-C/T experiment

  15. Couples coping with cancer: exploration of theoretical frameworks from dyadic studies.

    Science.gov (United States)

    Regan, Tim W; Lambert, Sylvie D; Kelly, Brian; Falconier, Mariana; Kissane, David; Levesque, Janelle V

    2015-12-01

    A diagnosis of cancer and subsequent treatment are distressing not only for the person directly affected, but also for their intimate partner. The aim of this review is to (a) identify the main theoretical frameworks underpinning research addressing dyadic coping among couples affected by cancer, (b) summarise the evidence supporting the concepts described in these theoretical frameworks, and (c) examine the similarities and differences between these theoretical perspectives. A literature search was undertaken to identify descriptive studies published between 1990 and 2013 (English and French) that examined the interdependence of patients' and partners' coping, and the impact of coping on psychosocial outcomes. Data were extracted using a standardised form and reviewed by three of the authors. Twenty-three peer-reviewed manuscripts were identified, from which seven theoretical perspectives were derived: Relationship-Focused Coping, Transactional Model of Stress and Coping, Systemic-Transactional Model (STM) of dyadic coping, Collaborative Coping, Relationship Intimacy model, Communication models, and Coping Congruence. Although these theoretical perspectives emphasised different aspects of coping, a number of conceptual commonalities were noted. This review identified key theoretical frameworks of dyadic coping used in cancer. Evidence indicates that responses within the couple that inhibit open communication between partner and patient are likely to have an adverse impact on psychosocial outcomes. Models that incorporate the interdependence of emotional responses and coping behaviours within couples have an emerging evidence base in psycho-oncology and may have greatest validity and clinical utility in this setting. Copyright © 2015 John Wiley & Sons, Ltd.

  16. Teaching Case: Enterprise Architecture Specification Case Study

    Science.gov (United States)

    Steenkamp, Annette Lerine; Alawdah, Amal; Almasri, Osama; Gai, Keke; Khattab, Nidal; Swaby, Carval; Abaas, Ramy

    2013-01-01

    A graduate course in enterprise architecture had a team project component in which a real-world business case, provided by an industry sponsor, formed the basis of the project charter and the architecture statement of work. The paper aims to share the team project experience on developing the architecture specifications based on the business case…

  17. Theory Testing Using Case Studies

    DEFF Research Database (Denmark)

    Sørensen, Pernille Dissing; Løkke, Ann-Kristina

    2006-01-01

    design. Finally, we discuss the epistemological logic, i.e., the value to larger research programmes, of such studies and, following Lakatos, conclude that the value of theory-testing case studies lies beyond naïve falsification and in their contribution to developing research programmes in a progressive...

  18. A THEORETICAL AND NUMERICAL STUDY OF THERMOSOLUTAL CONVECTION: STABILITY OF A SALINITY GRADIENT SOLAR POND

    Directory of Open Access Journals (Sweden)

    Djamel Kalache

    2011-01-01

    Full Text Available A theoretical and numerical study of the effect of thermodiffusion on the stability of a gradient layer is presented. It intends to clarify the mechanisms of fluid dynamics and the processes which occur in a salinity gradient solar pond. A mathematical modelling is developed to describe the thermodiffusion contribution on the solar pond where thermal, radiative, and massive fluxes are coupled in the double diffusion. More realistic boundary conditions for temperature and concentration profiles are used. Our results are compared with those obtained experimentally by authors without extracting the heat flux from the storage zone. We have considered the stability analysis of the equilibrium solution. We assumed that the perturbation of quantities such as velocity, temperature, and concentration are infinitesimal. Linearized equations satisfying appropriate prescribed boundary conditions are then obtained and expanded into polynomials form. The Galerkin method along with a symbolic algebra code (Maple are used to solve these equations. The effect of the separation coefficient y is analyzed in the positive and negative case. We have also numerically compared the critical Rayleigh numbers for the onset of convection with those obtained by the linear stability analysis for Le = 100, µa = 0.8, and f = 0.5.

  19. Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study

    International Nuclear Information System (INIS)

    Mukhopadhyay, S.; Ramasesha, S.; Pandey, Ravindra; Das, Puspendu K.

    2011-01-01

    In this paper, we have computed the quadratic nonlinear optical (NLO) properties of a class of weak charge transfer (CT) complexes. These weak complexes are formed when the methyl substituted benzenes (donors) are added to strong acceptors like chloranil (CHL) or di-chloro-di-cyano benzoquinone (DDQ) in chloroform or in dichloromethane. The formation of such complexes is manifested by the presence of a broad absorption maximum in the visible range of the spectrum where neither the donor nor the acceptor absorbs. The appearance of this visible band is due to CT interactions, which result in strong NLO responses. We have employed the semiempirical intermediate neglect of differential overlap (INDO/S) Hamiltonian to calculate the energy levels of these CT complexes using single and double configuration interaction (SDCI). The solvent effects are taken into account by using the self-consistent reaction field (SCRF) scheme. The geometry of the complex is obtained by exploring different relative molecular geometries by rotating the acceptor with respect to the fixed donor about three different axes. The theoretical geometry that best fits the experimental energy gaps, β HRS and macroscopic depolarization ratios is taken to be the most probable geometry of the complex. Our studies show that the most probable geometry of these complexes in solution is the parallel displaced structure with a significant twist in some cases.

  20. Theoretical study of the interparticle interaction of nanoparticles randomly dispersed on a substrate

    International Nuclear Information System (INIS)

    Horikoshi, S.; Kato, T.

    2015-01-01

    Metal nanoparticles exhibit the phenomenon of localized surface plasmon resonance (LSPR) due to the collective oscillation of their conduction electrons, which is induced by external electromagnetic radiation. The finite-differential time-domain (FDTD) method is widely used as an electromagnetic field analysis tool for nanoparticles. Although the influence of interparticle interactions is taken into consideration in the FDTD calculation for the plural particles configuration, the FDTD calculation of a random configuration is very difficult, particularly in the case of non-spherical particles. In this study, a theoretical calculation method incorporating interparticle interactions on a substrate with various particle shapes and sizes on a subwavelength scale is developed. The interparticle interaction is incorporated following FDTD calculation with an isolated single particle. This is explained systematically using a signal flow graph. Moreover, the mirror image effect of the substrate and the retardation effect are also taken into account in this method. The validity of this method is verified by calculations for simple arrangements of nanoparticles. In addition, it is confirmed that the method can improve the accuracy of predicted experimental results for Au nanoparticles prepared by the sputtering method, in terms of the plasmon peak wavelength. This method may enable the design of LSPR devices by controlling nanoparticle characteristics, such as the size, shape, and distribution density

  1. Theoretical and experimental study of carburisation and decarburisation of a meta-stable austenitic steel

    Directory of Open Access Journals (Sweden)

    Charles West

    2005-12-01

    Full Text Available Metastable austenitic stainless steels are known to undergo a partial transformation of austenite to martensite as a consequence of plastic deformation. In the case of cyclic loading, a certain level of plastic strain must be exceeded, and phase formation takes place after an incubation period, during which the necessary amount of plastic deformation is accumulated. The susceptibility of the austenitic phase to deformation-induced martensite formation is strongly affected by the temperature of loading and the stability of austenite, which itself depends on the chemical composition. A key element in this regard is carbon which stabilizes the austenitic phase. It is shown in this study that the carbon concentration can be analysed systematically and reproducible by means of annealing treatments, if the parameters of these treatments are carefully defined on the basis of advanced theoretical thermodynamic and kinetic considerations. First results on the effect of carbon concentration and temperature of fatigue testing on the austenite/martensite transformation are presented, in order to illustrate the significance of these parameters on the martensite formation rate.

  2. Theoretical Studying the Cyclic Loading of Electric Drive Parts of the Stand duo-160

    Directory of Open Access Journals (Sweden)

    A. A. Maltsev

    2015-01-01

    Full Text Available An electric drive of work rolls of the single-stand rolling mill duo-160 located in the laboratory of Bauman Moscow State Technical University (BMSTU is selected as an object of the theoretical study. After the work rolls have gripped the work-piece the torsional vibrations occur in the drive; a 5-mass dynamic model is built to determine their forms and frequencies. Equations of torsionalvibration movement of masses with time are based on the Lagrange equations of type II. The paper identifies intrinsic moments of inertia and angular stiffness of parts and units of the electric drive. The graphs of the moments of elastic forces are built taking into consideration the dampers and backlashes. A revealed transition process has shown that given amplitudes of the cyclic shear stresses arising in dangerous section of the most loaded top spindle do not exceed the limit of its endurance in this section. In case of excess revealed, it would lead to accumulation of fatigue damage in the spindle metal and to formation of fatigue crack that most probably would appear near the shaft surface rather than in the metal mass. With further using the electric drive this micro-crack would be gradually evolved into macro-crack, the working cross-sectional area of the shaft would be reduced so that there would be a spindle failure and on the surface of a fatigue fracture of its shaft a strongly marked crack growth zone and a completely broken zone would be observed.

  3. Case Study of 'moral injury' : Format Dutch Case Studies Project

    NARCIS (Netherlands)

    Korver, Sjaak; Walton, Martin N.; van Loenen, Guus

    2017-01-01

    The case study ‘Moral Injury’ traces care provided by a chaplain in a mental health institution to a former military marksman named Hans. Hans was in care at a specialized unit for military veterans with traumas. He sought contact with a chaplain “to set things right with God” and wanted the

  4. Outsets for studying interrelations between heritage institutions in the 20th century: initial theoretical considerations

    Directory of Open Access Journals (Sweden)

    Sanjica Faletar Tanacković

    2012-02-01

    Full Text Available Cultural heritage institutions, archives, libraries and museums, which share the common goal of safeguarding and enabling wide accessibility to and use of cultural heritage, have developed in different but not diametrically opposing directions. Many scientists and practitioners from archival science, librarianship, museology and the wider area of information science have therefore studied, over many years, fundamental principles and characteristics of their activity and similarities and differences between these institutions and professions with the ultimate aim of discovering and describing potential models and guidelines for their coordinated action. First papers on this topic in the 20th century appeared in 1930s. Authors of these papers were most often librarians and archivists whose writing was initiated by their immediate working and professional environment. Based on the analysis and overview of accessible literature this paper presents and comments the thoughts of the author who was writing on this subject for over five decades, from 1930s to 1980s. These authors came, in most cases, from the United States of America and they dealt with similarities and differences between archives and libraries. Museum professionals joined this discussion only in 1960s by introducing specific characteristics and aspects of museums and museum work. In order to contribute to the understanding of interrelationships and evident convergence of these three cultural heritage institutions, which resulted in their mutual respect and in some cases with practical and active collaboration in particular in the modern networked society, the authors will try to present the development of theoretical and methodological thought on this phenomenon. The paper will provide a critical review of the most important authors who wrote on this topic from the first works that appeared through the last decade of the 20th century.

  5. Freud's 'transference': Clinical technique in the 'Rat Man' case and theoretical conceptualization compared.

    Science.gov (United States)

    Diercks, Michael

    2017-07-31

    A considerable gap exists between clinical psychoanalytic concepts and psychoanalytic practice. It can be traced back to the early beginnings of psychoanalysis and to Freud's own handling of concepts that he had developed himself. Focusing on the concept of 'transference' that Freud in several steps coined so precisely from his experiences with hysteric patients and especially from his understanding of the 'Dora' case, it can be shown that he - seen from today - could not fully apply the meaning of his own concept in the later treatment of the so-called 'Rat Man'. Freud's 'Original record of the case' is used to scrutinize his way of understanding and handling the transference with this patient. To a substantial extent transference as well as counter-transference was rather enacted than understood in this case, partly due to Freud's own personal and scientific interests and to his ambitions to use this case as a demonstration of his therapeutic approach. In order to show this, it is unavoidable to correct several blurry or even misleading passages of Strachey's translation. Findings from numerous workshops using 'comparative clinical methods' indicate that up till now we analysts - like Freud - have great difficulties in applying Freud's incredible insight that "a whole series of former psychic experiences comes alive not as the past but as the present relationship to the person of the physician" (Freud, 1905c [1901], p. 279/280, my translation). Copyright © 2017 Institute of Psychoanalysis.

  6. eCompetence Case Studies

    DEFF Research Database (Denmark)

    Jensen, Helle Bækkelund

    2006-01-01

    In this paper we present some details of the processes undertaken in the European eCompetence Initiative. We present two illustrative and representative case studies. The research aims to identify and understand patterns of individual and organisational eCompetence approaches.......In this paper we present some details of the processes undertaken in the European eCompetence Initiative. We present two illustrative and representative case studies. The research aims to identify and understand patterns of individual and organisational eCompetence approaches....

  7. Medication competency of nurses according to theoretical and drug calculation online exams: A descriptive correlational study.

    Science.gov (United States)

    Sneck, Sami; Saarnio, Reetta; Isola, Arja; Boigu, Risto

    2016-01-01

    Medication administration is an important task of registered nurses. According to previous studies, nurses lack theoretical knowledge and drug calculation skills and knowledge-based mistakes do occur in clinical practice. Finnish health care organizations started to develop a systematic verification processes for medication competence at the end of the last decade. No studies have yet been made of nurses' theoretical knowledge and drug calculation skills according to these online exams. The aim of this study was to describe the medication competence of Finnish nurses according to theoretical and drug calculation exams. A descriptive correlation design was adopted. Participants and settings All nurses who participated in the online exam in three Finnish hospitals between 1.1.2009 and 31.05.2014 were selected to the study (n=2479). Quantitative methods like Pearson's chi-squared tests, analysis of variance (ANOVA) with post hoc Tukey tests and Pearson's correlation coefficient were used to test the existence of relationships between dependent and independent variables. The majority of nurses mastered the theoretical knowledge needed in medication administration, but 5% of the nurses struggled with passing the drug calculation exam. Theoretical knowledge and drug calculation skills were better in acute care units than in the other units and younger nurses achieved better results in both exams than their older colleagues. The differences found in this study were statistically significant, but not high. Nevertheless, even the tiniest deficiency in theoretical knowledge and drug calculation skills should be focused on. It is important to identify the nurses who struggle in the exams and to plan targeted educational interventions for supporting them. The next step is to study if verification of medication competence has an effect on patient safety. Copyright © 2015 Elsevier Ltd. All rights reserved.

  8. Guidance for a personal target value of F(E)NO in allergic asthma: case report and theoretical example.

    Science.gov (United States)

    Högman, Marieann; Meriläinen, Pekka

    2013-03-01

    In clinically stable asthma the exhaled NO values (F(E)NO) are generally higher than in control subjects. Therefore, reference values are of limited importance in clinical practice. This is demonstrated in this case report, but it is also shown that NO parameters from non-linear modelling do have a clinical value. A subject with asthma was treated with inhaled corticosteroids for 1 week. The non-linear NO model was used to measure the response to treatment. The NO parameters from subjects with atopic rhinitis and asthma were fed into a computer program to generate theoretical F(E)NO₀.₀₅ values, i.e. target values. There was a dramatic decrease in F(E)NO₀.₀₅ due to treatment, from 82 to 34 ppb, but it remained higher than in healthy controls. This is due to the elevated diffusion rate of NO, unchanged by treatment. When the NO parameters are known, a personal best value of F(E)NO₀.₀₅ (fractional concentration of exhaled NO in the gas phase, 0.05 L/s) can be calculated, which can be the target value when only F(E)NO₀.₀₅ can be monitored. In conclusion, reference values for NO parameters are shown to be clinically useful. It is essential that every patient receives his/her target value of F(E)NO₀.₀₅, when only a single NO measurement is available. In our opinion, this is the reason why there are few successful studies of trying to target the NO value with inhaled corticosteroids.

  9. Benchmarking theoretical formalisms for (p ,p n ) reactions: The 15C(p ,p n )14C case

    Science.gov (United States)

    Yoshida, K.; Gómez-Ramos, M.; Ogata, K.; Moro, A. M.

    2018-02-01

    Background: Proton-induced knockout reactions of the form (p ,p N ) have experienced a renewed interest in recent years due to the possibility of performing these measurements with rare isotopes, using inverse kinematics. Several theoretical models are being used for the interpretation of these new data, such as the distorted-wave impulse approximation (DWIA), the transition amplitude formulation of the Faddeev equations due to Alt, Grassberger, and Sandhas (FAGS) and, more recently, a coupled-channels method here referred to as transfer-to-the- continuum (TC). Purpose: Our goal is to compare the momentum distributions calculated with the DWIA and TC models for the same reactions, using whenever possible the same inputs (e.g., distorting potential). A comparison with already published results for the FAGS formalism is performed as well. Method: We choose the 15C(p ,p n )14C reaction at an incident energy of 420 MeV/u, which has been previously studied with the FAGS formalism. The knocked-out neutron is assumed to be in a 2 s single-particle orbital. Longitudinal and transverse momentum distributions are calculated for different assumed separation energies. Results: For all cases considered, we find a very good agreement between DWIA and TC results. The energy dependence of the distorting optical potentials is found to affect in a modest way the shape and magnitude of the momentum distributions. Moreover, when relativistic kinematics corrections are omitted, our calculations reproduce remarkably well the FAGS result. Conclusions: The results found in this work provide confidence on the consistency and accuracy of the DWIA and TC models for analyzing momentum distributions for (p ,p n ) reactions at intermediate energies.

  10. Theoretical studies on the alpha α decay half-lives of hyper and normal isotopes of Po

    Science.gov (United States)

    Santhosh, K. P.; Nithya, C.

    2018-03-01

    The α decay half-lives of hyper and normal isotopes of Po nuclei are studied in the present work. The inclusion of Λ - N interaction changes the half-life for α decay. The theoretical predictions on the α decay half-lives of normal Po isotopes are compared with experimental results and are seen to be matching well with each other. The neutron shell closure at N = 126 is found to be the same for both normal and hypernuclei. The Geiger-Nuttal (G-N) law for α decay is unaltered in the case of hypernuclei. The hypernuclei will decay into normal nuclei by mesonic or non-mesonic decay modes. Since the half-lives of normal Po nuclei are well within the experimental limits, our theoretical results suggest experimental verification of the α emission from hyper Po nuclei in a cascade process.

  11. The generation of charge carriers in semi conductors – A theoretical study

    CSIR Research Space (South Africa)

    Kiarii, EM

    2017-04-01

    Full Text Available , vol. 678: 167-176 The generation of charge carriers in semi conductors – A theoretical study Kiarii EM Govender, Krishna K Ndungu PG Govender PG ABSTRACT: A systematic study of electronic and optical properties of titanium dioxide under...

  12. Curriculum, Curriculum Development, Curriculum Studies? Problematising Theoretical Ambiguities in Doctoral Theses in the Education Field

    Science.gov (United States)

    du Preez, Petro; Simmonds, Shan

    2014-01-01

    Theoretical ambiguities in curriculum studies result in conceptual mayhem. Accordingly, they hinder the development of the complicated conversation on curriculum as a verb. This article aims to contribute to reconceptualizing curriculum studies as a dynamic social practice that aspires to thinking and acting with intelligences and sensitivity so…

  13. THEORETICAL AND METHODOLOGICAL APPROACHES TO THE STUDY OF PROTEST ACTIVITY IN THE WESTERN SOCIOLOGICAL THOUGHT

    OpenAIRE

    Купрєєва, Ю. О.

    2015-01-01

    In this article the author discusses the main theoretical and methodological approaches to the study of protest activity. Among them - the theory of collective behavior, the relative deprivation theory, the new social movements theory and the resource mobilization theory. Highlighted their strengths and weaknesses. Focused on the new direction of protest studies connected with the development of the Internet.

  14. Theoretical and experimental study of resonant inelastic X-ray scattering for NiO

    International Nuclear Information System (INIS)

    Kotani, A.; Matsubara, M.; Uozumi, T.; Ghiringhelli, G.; Fracassi, F.; Dallera, C.; Tagliaferri, A.; Brookes, N.B.; Braicovich, L.

    2006-01-01

    Resonant inelastic X-ray scattering (RIXS) spectra for Ni 2p to 3d excitation and 3d to 2p de-excitation of NiO are studied both theoretically and experimentally. Theoretical calculations with a single impurity Anderson model (SIAM) describe the charge transfer (CT) and d-d excitations in RIXS, and detailed study is made for the CT energy. High resolution RIXS measurements reveal the precise d-d excitation structure and its polarization dependence, and they are well reproduced by the SIAM calculation

  15. Theoretical modelling of semiconductor surfaces microscopic studies of electrons and photons

    CERN Document Server

    Srivastava, G P

    1999-01-01

    The state-of-the-art theoretical studies of ground state properties, electronic states and atomic vibrations for bulk semiconductors and their surfaces by the application of the pseudopotential method are discussed. Studies of bulk and surface phonon modes have been extended by the application of the phenomenological bond charge model. The coverage of the material, especially of the rapidly growing and technologically important topics of surface reconstruction and chemisorption, is up-to-date and beyond what is currently available in book form. Although theoretical in nature, the book provides

  16. BioFleet case studies

    International Nuclear Information System (INIS)

    2007-01-01

    These six case studies examined the use of different biodiesel blends as fuel supply sources for businesses in British Columbia (BC). In the first case study, 6 municipalities participated in a pilot program designed to compare the performance of biodiesel and diesel fuels. Each municipality operated 2 base vehicles running on conventional diesel along with 2 similar vehicles which used biodiesel. Real time emissions tests and analyses of the vehicles using biodiesel were also conducted by 2 of the participating municipalities. All municipalities participating in the study agreed to purchase significant volumes of biodiesel. The second case study described a pilot study conducted by the City of Vancouver's equipment services branch in 2004. As a result of the study, the city now has over 530 types of equipment that use biodiesel. The third case study described a program designed by TSI Terminals in Vancouver to assess the emission reduction impact of using biodiesel at its port facility. Six different pieces of equipment were used to confirm that biodiesel could be used throughout the terminal. Test results confirmed that biodiesel blends could be used to reduce emissions. Overall emissions were reduced by 30 per cent. The fourth case study described a waste renderer that used a fleet of 36 trucks to deliver raw products to its plants. The company made the decision to use only biodiesel for its entire fleet of trucks. Since July 2005, the company has logged over 1.7 million km using biodiesel blends. The fifth case study described a salmon hatchery that switched from diesel to biodiesel in order to reduce emissions. The biodiesel blends are used to fuel the hatchery's 2 diesel generators. The hatchery has reduced emissions of greenhouse gases (GHGs) by an estimated 1800 tonnes annually. The sixth case study described how the Township of Langley has started using biodiesel for its entire fleet of of approximately 250 pieces of equipment. The township has not

  17. Firm heterogeneity, investment, and industry expansion: a theoretical framework and the case of the uranium industry

    International Nuclear Information System (INIS)

    Cohen, W.M.

    1981-01-01

    The distinguishing feature of this investment analysis is its consideration of firm-specific variables. The theoretical section proposes that firm investment and, in turn, industry expansion are determined by firm-specific corporate variables in addition to the typically considered variables characterizing the firm's experience and expected conditions in a given market, such as rate of growth of demand, price, cost of capital, degree of utilization of capacity, etc. The framework is applied to the uranium mining and milling industry. Descriptive analysis is used to trace the history of the uranium industry in aggregate terms and also as an evolving roster of participating firms with different attributes. The market structure of the industry is also examined. The corporate variables framework is tested statistically in a single-equation, fixed-effects model of uranium exploration behavior, estimated on pooled cross section and time-series data. The postulated corporate variables, except internal firm structure, are combined with market variables in a model which attempts to explain the exploration behavior of 24 firms in the uranium industry from 1973 through 1979. The results indicate that cash flow and exploration expertise influence firms' level of exploration effort. However, differences among firms' intermarket investment strategies do not differentiate the magnitude of their exploration programs

  18. Protein Engineering: Case Studies of Commercialized Engineered Products

    Science.gov (United States)

    Walsh, Gary

    2007-01-01

    Programs in biochemistry invariably encompass the principles of protein engineering. Students often display increased understanding and enthusiasm when theoretical concepts are underpinned by practical example. Herein are presented five case studies, each focusing upon a commercial protein product engineered to enhance its application-relevant…

  19. School Leadership and Administration: Important Concepts, Case Studies and Simulations

    Science.gov (United States)

    Gorton, Richard; Alston, Judy; Snowden, Petra

    2006-01-01

    This text helps prospective and experienced principals, administrators, and supervisors increase their knowledge and skills through concepts, case-studies, and simulations. This book contains the following two parts and fifteen chapters. Part I presents important theoretical concepts and research findings that can improve educators'…

  20. Constructing Affective Security in Children: Case Study in Educational Environments

    Science.gov (United States)

    Margenat, Montserrat; Dalmau, Mariona; Vendrell, Roser; Ibarz, Lidia

    2016-01-01

    In line with Bowlby's theoretical approach, where he established a relationship between the quality of experiences lived in the first relationships and subsequent behaviours, we are carrying out a case study research project. The objectives are as follows: (1) To describe interactive patterns as observed in natural contexts and focusing on the…

  1. Conscientization and Third Space: A Case Study of Tunisian Activism

    Science.gov (United States)

    Boumlik, Habiba; Schwartz, Joni

    2016-01-01

    This case study examines, "Al Bawsala," a nongovernmental organization and a female cyber social activist, Amira Yahyaoui, in the aftermath of Tunisia's Jasmine Revolution through the lens of adult education. The theoretical frameworks of conscientization and third space are employed to describe Yahyaoui's development of the watchdog…

  2. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    Science.gov (United States)

    Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

    2012-10-01

    This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  3. Theoretical and experimental study of modes associated to ion cyclotron heating on TFR

    International Nuclear Information System (INIS)

    Pignol, L.

    1985-05-01

    In this work, the ion cyclotron wave evolution is followed thanks to a coherent scattering device using carbon dioxide laser radiation. A theoretical part presents the dispersion equation that obey the waves excited in the plasma by antenna emitting ion cyclotron frequency. Then measurements given by the diagnostic are given. Fast and slow waves evidenced theoretically, are experimentally observed. Two simple theoretical models allow to extract physical quantities characteristics of the two modes. These two modes are followed along the radial coordinate of the tore and their behavior through the hybrid curve is studied. measured spectra shape is shown to confirm the described numerical code validity. Time study of the slow wave shows of internal relaxation phenomenon of plasma [fr

  4. Theoretical and experimental studies on critical heat flux in subcooled boiling and vertical flow geometry

    International Nuclear Information System (INIS)

    Staron, E.

    1996-01-01

    Critical Heat Flux is a very important subject of interest due to design, operation and safety analysis of nuclear power plants. Every new design of the core must be thoroughly checked. Experimental studies have been performed using freon as a working fluid. The possibility of transferring of results into water equivalents has been proved. The experimental study covers vertical flow, annular geometry over a wide range of pressure, mass flow and temperature at inlet of test section. Theoretical models of Critical Heat Flux have been presented but only those which cover DNB. Computer programs allowing for numerical calculations using theoretical models have been developed. A validation of the theoretical models has been performed in accordance with experimental results. (author). 83 refs, 32 figs, 4 tabs

  5. INTERIORITY - a prefab case study

    DEFF Research Database (Denmark)

    Hvejsel, Marie Frier

    Dealing with the general theme of domestic architectural quality, the PhD thesis ‘INTERIORITY’ takes its point of departure in the continuous and increasing need to improve our capability as architects to theoretically articulate the intangible concept of quality, and to reveal it through an active...... been motivated by the particular hypothesis that an introduction of the notion of interiority, as an ability of the spatial envelope itself to address the sensuous scale of furniture, unfolds a particular dual critical potential signifying our experience of domestic architectural quality: On the one......, tectonically. Hence, it has been a particular idea of the study to explore the relation between furniture, the spatial envelope itself, and its construct by using furniture as an architectural concept. Consequently, the thesis has specifically investigated whether this notion of interiority, describing...

  6. Case Studies in Sports Nutrition.

    Science.gov (United States)

    Clark, Nancy

    1988-01-01

    This article presents case studies of two athletes who wanted to affect a change in their body weight in order to enhance athletic performance. Each athlete's problem and the nutrition approach used to solve it are discussed. Caloric values of fast foods are listed. (JL)

  7. Shea case study Burkina Faso

    NARCIS (Netherlands)

    S. Drost (Sarah); J.C.A.C. van Wijk (Jeroen); S.R. Vellema (Sietze)

    2012-01-01

    textabstractThis shea case study is part of a larger Partnerships Resource Centre (PrC) project elaborated in tandem with two Dutch non-governmental organisations (NGOs); ICCO and Oxfam Novib. The endeavour of this ‘action research’ project is to combine the expert knowledge of development

  8. Nitropyrroles, Diels-Alder reactions assisted by microwave irradiation and solvent effect. An experimental and theoretical study

    Science.gov (United States)

    Mancini, Pedro M. E.; Kneeteman, María N.; Cainelli, Mauro; Ormachea, Carla M.; Domingo, Luis R.

    2017-11-01

    The behaviors of N-tosylnitropyrroles acting as electrophilic dienophiles in polar Diels-Alder reactions joint to different dienes of increeased nucleophilicity are analyzed. The reactions were developed under microwave irradiation using toluene or protic ionic liquids (PILs) as solvents and in free solvent conditions. In all the cases explored we observed good yields in short reaction times. For these reactions, the free solvent condition and the use of protic ionic liquids as solvents offer similar results. However, the free solvent conditions favor environmental sustainability. The role of PILs in these polar Diels-Alder reactions has been theoretically studied within the Molecular Electron Density Theory.

  9. Theoretical study on the ultra-narrow bandwidth tunable atomic filter with electromagnetically induced transparency

    Science.gov (United States)

    Liu, Yang; Li, Shu-qing; Feng, Zhong-ying; Liu, Xiao-fei; Gao, Jin-yue

    2016-12-01

    To obtain the weak signal light detection from the high background noise, we present a theoretical study on the ultra-narrow bandwidth tunable atomic filter with electromagnetically induced transparency. In a three-level Λ -type atomic system in the rubidium D1 line, the bandwidth of the EIT atomic filter is narrowed to ~6.5 \\text{MHz} . And the single peak transmission of the filter can be up to 86% . Moreover, the transmission wavelength can be tuned by changing the coupling light frequency. This theoretical scheme can also be applied to other alkali atomic systems.

  10. Single case studies as a means for developing psychological theories.

    Science.gov (United States)

    Skvortsov, Anatoliy; Romashchuk, Alexander

    2015-12-01

    The Socratic function of single case studies (SCSs) is described in its relation to the problem of scientific theory development. Contrary to the traditional point of view, the single case study is not a demonstration or verification of theoretical concepts, but a method of their generation and opportunity for analysis of their interrelations. Considering the case study from the perspective of the Socratic function brings to light important conclusions about the ecological validity of theory development. The essential features of the Socratic function are illustrated using the example of the famous Romantic Essays of Alexandr Luria. © 2015 The Institute of Psychology, Chinese Academy of Sciences and Wiley Publishing Asia Pty Ltd.

  11. Anxiety or neurosis: case report study

    Directory of Open Access Journals (Sweden)

    Miloš Židanik

    2005-11-01

    Full Text Available Background: With the publication of the Diagnostic and Statistical Manual, Third Edition (DSM-III in 1980, anxiety disorder was first identified as a diagnostic entity. A new theoretical approach regarding aetiology of anxiety disorders came next into the view, far from Freud’s psychoanalytical pathways. The consequences were new therapeutic guidelines, including psychopharmacotherapy and the use of behavioural and cognitive psychotherapy.Methods: The paper presents a case report study of a patient with social phobia. The use of analytical oriented psychotherapy, which helped to resolve Axis I symptoms, is described.Conclusions: In spite of new therapeutic guidelines there is still a certain population of patients with the need for psychoanalytical oriented psychotherapy. If we are to surrender the Freud’s legacy to the medical history, we will weaken psychiatry as a science and will narrow our therapeutic field.

  12. A case study of strategic planning IFB

    Directory of Open Access Journals (Sweden)

    Pedro Henrique Rodrigues de Camargo Dias

    2018-03-01

    Full Text Available The purpose of this article is to identify and characterize the initial stage of the IFB strategic planning, based on the perception of top management and planning team. The case study adopts a qualitative approach supported by bibliographic research techniques, to build a theoretical foundation, allied to the semistructure interview for later, application of the content analysis. As a result, we can identify that the institution opted to first define the strategic references, based on the construction of the mission, vision and values, and later, analysis of the organizational diagnosis, based on the Balanced Scorecard methodology. It was verified that the tool of strategic planning and its use are points that need to be better understood by the managers and technical planning team. The predominant characteristics of strategic planning are composed of a programmatic tool for projecting medium and long term goals and actions, of legal compliance, as it integrates and operationalizes the Institutional Development Plan (PDI.

  13. Theoretical framework to study exercise motivation for breast cancer risk reduction.

    Science.gov (United States)

    Wood, Maureen E

    2008-01-01

    To identify an appropriate theoretical framework to study exercise motivation for breast cancer risk reduction among high-risk women. An extensive review of the literature was conducted to gather relevant information pertaining to the Health Promotion Model, self-determination theory, social cognitive theory, Health Belief Model, Transtheoretical Model, theory of planned behavior, and protection motivation theory. An iterative approach was used to summarize the literature related to exercise motivation within each theoretical framework. Protection motivation theory could be used to examine the effects of perceived risk and self-efficacy in motivating women to exercise to facilitate health-related behavioral change. Evidence-based research within a chosen theoretical model can aid practitioners when making practical recommendations to reduce breast cancer risk.

  14. A theoretical and spectroscopic study of co-amorphous naproxen and indomethacin

    DEFF Research Database (Denmark)

    Löbmann, Korbinian; Laitinen, Riikka; Grohganz, Holger

    2013-01-01

    . In this study, the co-amorphous drug mixture containing naproxen (NAP) and indomethacin (IND) was investigated using infrared spectroscopy (IR) and quantum mechanical calculations. The structures of both drugs were optimized as monomer, homodimer and heterodimer using density functional theory and used...... for the calculation of IR spectra. Conformational analysis confirmed that the optimized structures were suitable for the theoretical prediction of the spectra. Vibrational modes from the calculation could be matched with experimentally observed spectra for crystalline and amorphous NAP and IND, and it could be shown...... that both drugs exist as homodimers in their respective individual amorphous form. With the results from the experimental single amorphous drugs and theoretical homodimers, a detailed analysis of the experimental co-amorphous and theoretical heterodimer spectra was performed and evaluated. It is suggested...

  15. Substituent effif ects on hydrogen bonding in Watson-Crick base pairs. A theoretical study

    NARCIS (Netherlands)

    Fonseca Guerra, C.; van der Wijst, T.; Bickelhaupt, F.M.

    2005-01-01

    We have theoretically analyzed Watson-Crick AT and GC base pairs in which purine C8 and/or pyrimidine C6 positions carry a substituent X = H, F, Cl or Br, using the generalized gradient approximation (GGA) of density functional theory at BP86/TZ2P. The purpose is to study the effects on structure

  16. [Habermas and Paulo Freire: theoretical referrals for the study on communication in nursing].

    Science.gov (United States)

    Larocca, Liliana Muller; Mazza, Verônica de Azevedo

    2003-08-01

    The present work has the objective of introducing the ideas of Jürgen Habermas and Paulo Freire about the dialogue as a fundamental human phenomenon, data on their trajectories of life, ideological approaches when locating the human being through history and their relevance as theoretical referrals for the study on communication in the process of the nurse's work.

  17. Electronic structure of copper phthalocyanine : An experimental and theoretical study of occupied and unoccupied levels

    NARCIS (Netherlands)

    Evangelista, Fabrizio; Carravetta, Vincenzo; Stefani, Giovanni; Jansik, Branislav; Alagia, Michele; Stranges, Stefano; Ruocco, Alessandro

    2007-01-01

    An experimental and theoretical study of the electronic structure of copper phthalocyanine (CuPc) molecule is presented. We performed x-ray photoemission spectroscopy (XPS) and photoabsorption [x-ray absorption near-edge structure (XANES)] gas phase experiments and we compared the results with

  18. A theoretical study on the influence of gas adsorption on interparticle forces in powders

    NARCIS (Netherlands)

    Cottaar, E.J.E.; Rietema, K.

    1986-01-01

    Using data from the literature and some additional experiments it is investigated whether the interparticle forces in general and more specifically the cohesion between particles are influenced by the physisorption of gases. In this otherwise theoretical study the force to be applied to a particle

  19. Reactor oscillator project - Theoretical study; operation problems; choice of the ionization chamber

    International Nuclear Information System (INIS)

    Lolic, B.; Markovic, V.

    1961-01-01

    Theoretical study of the reactor operator covers methods of the danger coefficient and the method based on measuring the phase angle. Operation with the reactor oscillator describes measurement of the cross section and resonance integral, measurement of the fissionable materials properties, measurement of impurities in the graphite sample. A separate chapter is devoted to the choice of the appropriate ionization chamber

  20. A Comparative Study of Theoretical Graph Models for Characterizing Structural Networks of Human Brain

    Directory of Open Access Journals (Sweden)

    Xiaojin Li

    2013-01-01

    Full Text Available Previous studies have investigated both structural and functional brain networks via graph-theoretical methods. However, there is an important issue that has not been adequately discussed before: what is the optimal theoretical graph model for describing the structural networks of human brain? In this paper, we perform a comparative study to address this problem. Firstly, large-scale cortical regions of interest (ROIs are localized by recently developed and validated brain reference system named Dense Individualized Common Connectivity-based Cortical Landmarks (DICCCOL to address the limitations in the identification of the brain network ROIs in previous studies. Then, we construct structural brain networks based on diffusion tensor imaging (DTI data. Afterwards, the global and local graph properties of the constructed structural brain networks are measured using the state-of-the-art graph analysis algorithms and tools and are further compared with seven popular theoretical graph models. In addition, we compare the topological properties between two graph models, namely, stickiness-index-based model (STICKY and scale-free gene duplication model (SF-GD, that have higher similarity with the real structural brain networks in terms of global and local graph properties. Our experimental results suggest that among the seven theoretical graph models compared in this study, STICKY and SF-GD models have better performances in characterizing the structural human brain network.

  1. The mechanism for the rhodium-catalyzed decarbonylation of aldehydes: A combined experimental and theoretical study

    DEFF Research Database (Denmark)

    Fristrup, Peter; Kreis, Michael; Palmelund, Anders

    2008-01-01

    that similar mechanisms are operating. A DFT (B3LYP) study of the catalytic cycle indicated a rapid oxidative addition into the C(O)-H bond followed by a rate-limiting extrusion of CO and reductive elimination. The theoretical kinetic isotope effects based on this mechanism were in excellent agreement...

  2. A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite

    NARCIS (Netherlands)

    Vos, A.M.; Rozanska, X.; Schoonheydt, R.A.; Santen, van R.A.; Hutschka, F.; Hafner, J.

    2001-01-01

    A theoretical study of the alkylation reaction of toluene with methanol catalyzed by the acidic Mordenite (Si/Al = 23) is reported. Cluster DFT as well as periodical structure DFT calculations have been performed. Full reaction energy diagrams of the elementary reaction steps that lead to the

  3. Theoretical and experimental study of the vibrational excitations in ethane monolayers adsorbed on graphite (0001) surfaces

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Taub, H.

    1987-01-01

    The collective vibrational excitations of two different crystalline monolayer phases of ethane (C2H6) adsorbed on the graphite (0001) surface have been investigated theoretically and experimentally. The monolayer phases studied are the commensurate 7/8 ×4 structure in which the ethane molecules lie...

  4. A Theoretical Framework to Study Variations in Workplace Violence Experienced by Emergency Responders

    NARCIS (Netherlands)

    L. van Reemst (Lisa)

    2016-01-01

    textabstractEmergency responders are often sent to the front line and are often confronted with aggression and violence in inter- action with citizens. According to previous studies, some professionals experience more workplace violence than others. In this article, the theoretical framework to

  5. A theoretical framework to study variations in workplace violence experienced by emergency responders

    NARCIS (Netherlands)

    L. van Reemst (Lisa)

    2016-01-01

    markdownabstractEmergency responders are often sent to the front line and are often confronted with aggression and violence in interaction with citizens. According to previous studies, some professionals experience more workplace violence than others. In this article, the theoretical framework to

  6. Coulomb drag in anisotropic systems: a theoretical study on a double-layer phosphorene

    NARCIS (Netherlands)

    Saberi-Pouya, S.; Vazifehshenas, T.; Farmanbar Gelepordsari, M.; Salavati-Fard, T.

    2016-01-01

    We theoretically study the Coulomb drag resistivity in a double-layer electron system with highly anisotropic parabolic band structure using Boltzmann transport theory. As an example, we consider a double-layer phosphorene on which we apply our formalism. This approach, in principle, can be tuned

  7. Theoretical study and experimental investigation of mixed and natural circulation in LMFBR core subassemblies

    International Nuclear Information System (INIS)

    Leteinturier, D.; Blanc, D.; Menant, B.; Basque, G.

    1980-02-01

    A presentation is made of theoretical and experimental studies carried out in France on mixed and natural convection in LMFBR wire wrapped bundles. Two codes are described, one for mixed convection THERNAT and the other for natural convection BACCHUS. THe related experimental program FETUNA, with electrically heated bundles in sodium loops, is also presented

  8. Interaction between adrenaline and dibenzo-18-crown-6: Electrochemical, nuclear magnetic resonance, and theoretical study

    Science.gov (United States)

    Yu, Zhang-Yu; Liu, Tao; Wang, Xue-Liang

    2014-12-01

    The interaction between adrenaline (Ad) and dibenzo-18-crown-6 (DB18C6) was studied by cyclic voltammetry, nuclear magnetic resonance spectroscopy, and the theoretical calculations, respectively. The results show that DB18C6 will affect the electron transfer properties of Ad. DB18C6 can form stable supramolecular complexes with Ad through ion-dipole and hydrogen bond interactions.

  9. Using Mathematics, Mathematical Applications, Mathematical Modelling, and Mathematical Literacy: A Theoretical Study

    Science.gov (United States)

    Mumcu, Hayal Yavuz

    2016-01-01

    The purpose of this theoretical study is to explore the relationships between the concepts of using mathematics in the daily life, mathematical applications, mathematical modelling, and mathematical literacy. As these concepts are generally taken as independent concepts in the related literature, they are confused with each other and it becomes…

  10. Disease as a theoretical concept: the case of "HPV-itis".

    Science.gov (United States)

    Broadbent, Alex

    2014-12-01

    If there is any value in the idea that disease is something other than the mere absence of health then that value must lie in the way that diseases are classified. This paper offers further development of a view advanced previously, the Contrastive Model of Disease: it develops the account to handle asymptomatic disease (previously excluded); and in doing so it relates the model to a broadly biostatistical view of health (where before the model was neutral in the naturalism debate). The developments are prompted by considering cancers featuring viruses as prominent causes, since these appear to amount to cases where the prescriptions of the Contrastive Model could be followed, but aren't. The resulting Irrelevance Objection claims that the Contrastive Model is irrelevant to medical science and practice. The paper seeks to rebut the Irrelevance Objection. Copyright © 2014 Elsevier Ltd. All rights reserved.

  11. Theoretical study of the properties of X-ray diffraction moiré fringes. I

    International Nuclear Information System (INIS)

    Yoshimura, Jun-ichi

    2015-01-01

    A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail. A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory. Firstly, prior to discussing the main subject of the paper, a previous article [Yoshimura (1997 ▸). Acta Cryst. A53, 810–812] on the two-dimensionality of diffraction moiré patterns is restated on a thorough calculation of the moiré interference phase. Then, the properties of moiré fringes derived from the above theory are explained for the case of a plane-wave diffraction image, where the significant effect of Pendellösung intensity oscillation on the moiré pattern when the crystal is strained is described in detail with theoretically simulated moiré images. Although such plane-wave moiré images are not widely observed in a nearly pure form, knowledge of their properties is essential for the understanding of diffraction moiré fringes in general

  12. Institutional total energy case studies

    Energy Technology Data Exchange (ETDEWEB)

    Wulfinghoff, D.

    1979-07-01

    Profiles of three total energy systems in institutional settings are provided in this report. The plants are those of Franciscan Hospital, a 384-bed facility in Rock Island, Illinois; Franklin Foundation Hospital, a 100-bed hospital in Franklin, Louisiana; and the North American Air Defense Command Cheyenne Mountain Complex, a military installation near Colorado Springs, Colorado. The case studies include descriptions of plant components and configurations, operation and maintenance procedures, reliability, relationships to public utilities, staffing, economic efficiency, and factors contributing to success.

  13. Stochastic efficiency: five case studies

    International Nuclear Information System (INIS)

    Proesmans, Karel; Broeck, Christian Van den

    2015-01-01

    Stochastic efficiency is evaluated in five case studies: driven Brownian motion, effusion with a thermo-chemical and thermo-velocity gradient, a quantum dot and a model for information to work conversion. The salient features of stochastic efficiency, including the maximum of the large deviation function at the reversible efficiency, are reproduced. The approach to and extrapolation into the asymptotic time regime are documented. (paper)

  14. Theoretical study of the electronic structure of f-element complexes by quantum chemical methods

    International Nuclear Information System (INIS)

    Vetere, V.

    2002-09-01

    This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X 3 M-L species (X=F, Cl; M=La, Nd, U; L = NH 3 , acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)

  15. A theoretical study of electrical and electrochemical properties of dicyanomethylene derivatives of squaric acid

    Energy Technology Data Exchange (ETDEWEB)

    Xue Zhaoming [Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026 (China) and Department of Chemistry, Anhui University, Hefei, Anhui 230039 (China)]. E-mail: zmxue@ahu.edu.cn; Liu Bing [Department of Chemistry, Anhui University, Hefei, Anhui 230039 (China); Chen Chunhua [Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2006-06-01

    Theoretical studies on anions of 1,2-dihydroxycyclobuten-3,4-dione (squaric acid, H{sub 2}SQ) and the whole series of dicyanomethylene derivatives in gas-phase and in acetonitrile (AN) solution are carried out using density functional theory (DFT) and SCRF-DFT method at B3LYP theory level for the first time. Natural bond orbital (NBO) analyses indicate that {pi}-electron delocalization in the series is stronger. Based on the most stable conformations, a linear correlation was observed between the highest occupied molecular orbital (HOMO) energies, or ionization potential (I{sub p}) and the oxidation potentials measured by cyclic voltammetry, which supports experimental results that systematic substitution of the oxygen atoms in the C{sub 4}O{sub 4}{sup 2-} structure with C(CN){sub 2} groups causes a shift of both the oxidation potentials E{sub 1}{sup 0} and E{sub 2}{sup 0} towards more positive values, indicating that a consistent delocalization of the negative charge is exerted by these substituents and monoanions are more resistant against oxidation than their counterparts-dianions. The correlations were also observed between experimental K{sub sem} and Gibbs free energy calculated in AN solution. The calculated gas-phase relative basicity of the six dianions follows the order SQ{sup 2-}>4-CDCB{sup 2-}>2,4-CDCB{sup 2-}>3,4-CDCB{sup 2-}>2,3,4-CDCB{sup 2-}>1,2,3,4-CDCB{sup 2-} which support the experimental results that the dianions SQ{sup 2-} and 4-CDCB{sup 2-} can be protonated, in strongly acidic medium, to the corresponding monoanions, whereas no protonation occurs in the case of di-, tri- and tetra-substituted compounds.

  16. Studies of the tautomeric equilibrium of 1,3-thiazolidine-2-thione: Theoretical and experimental approaches

    Energy Technology Data Exchange (ETDEWEB)

    Abbehausen, Camilla; Paiva, Raphael E.F. de [Institute of Chemistry, University of Campinas - UNICAMP, P.O. Box 6154, 13083-970 Campinas, SP (Brazil); Formiga, Andre L.B., E-mail: formiga@iqm.unicamp.br [Institute of Chemistry, University of Campinas - UNICAMP, P.O. Box 6154, 13083-970 Campinas, SP (Brazil); Corbi, Pedro P. [Institute of Chemistry, University of Campinas - UNICAMP, P.O. Box 6154, 13083-970 Campinas, SP (Brazil)

    2012-10-26

    Highlights: Black-Right-Pointing-Pointer Tautomeric equilibrium in solution. Black-Right-Pointing-Pointer Spectroscopic and theoretical studies. Black-Right-Pointing-Pointer UV-Vis theoretical and experimental spectra. Black-Right-Pointing-Pointer {sup 1}H NMR theoretical and experimental spectra. -- Abstract: The tautomeric equilibrium of the thione/thiol forms of 1,3-thiazolidine-2-thione was studied by nuclear magnetic resonance, infrared and ultraviolet-visible spectroscopies. Density functional theory was used to support the experimental data and indicates the predominance of the thione tautomer in the solid state, being in agreement with previously reported crystallographic data. In solution, the tautomeric equilibrium was evaluated using {sup 1}H NMR at different temperatures in four deuterated solvents acetonitrile, dimethylsulfoxide, chloroform and methanol. The equilibrium constants, K = (thiol)/(thione), and free Gibbs energies were obtained by integration of N bonded hydrogen signals at each temperature for each solvent, excluding methanol. The endothermic tautomerization is entropy-driven and the combined effect of solvent and temperature can be used to achieve almost 50% thiol concentrations in solution. The nature of the electronic transitions was investigated theoretically and the assignment of the bands was made using time-dependent DFT as well as the influence of solvent on the energy of the most important bands of the spectra.

  17. Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Julio G.; Dutra, Jose Diogo L.; Costa Junior, Nivan B. da; Freire, Ricardo O., E-mail: rfreire@ufs.br [Universidade Federal de Sergipe (UFS), Sao Cristovao, SE (Brazil). Departamento de Quimica; Alves Junior, Severino; Sa, Gilberto F. de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Quimica Fundamental

    2013-02-15

    In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water. (author)

  18. Case Study: Guidelines for Producing Videos to Accompany Flipped Cases

    Science.gov (United States)

    Prud'homme-Généreux, Annie; Schiller, Nancy A.; Wild, John H.; Herreid, Clyde Freeman

    2017-01-01

    Three years ago, the "National Center for Case Study Teaching in Science" (NCCSTS) was inspired to merge the case study and flipped classroom approaches. The resulting project aimed to create the materials required to teach a flipped course in introductory biology by assigning videos as homework and case studies in the classroom. Three…

  19. CAREM X INPRO case study

    International Nuclear Information System (INIS)

    Florido, P.C.; Brasnarof, D.; Delmastro, D.; Azpitarte, O.E.

    2004-01-01

    In order to assess and compare the performance of innovative nuclear energy systems INPRO has defined a set of basic principles, user requirements and criteria to be met in different areas (economics, sustainability and environment, safety, waste management and proliferation). This paper illustrates the use of INPRO methodology to a particular reactor system. Argentina is performing CAREM X Nuclear System Case Study based on CAREM nuclear reactor and Once Through Fuel Cycle, using SIGMA for enriched uranium production, and a deep geological repository for final disposal of high level waste after surface intermediate storage in horizontal natural convection silos, to verify INPRO (International Project on Innovative Nuclear Reactors and Fuel Cycles) methodology. 6 aspects have been considered: 1) enrichment based on Sigma enrichment plant (gas diffusion technology), 2) conversion to UO 2 , 3) fuel manufacturing, 4) CAREM-300 based reactor technology, 5) intermediate spent fuel storage, and 6) deep geological repository of spent fuels. Projections show that developing countries could play a crucial role in the deployment of nuclear energy, in the next fifty years. This case study will be highly useful for checking INPRO methodology for this scenario. In this paper, the preliminary findings of the Case Study are presented, including proposals to improve the INPRO methodology

  20. A Case Study of Mauritius

    African Journals Online (AJOL)

    Nafiisah

    identify the impact and consequences of shoplifting by using various theoretical bases derived from ... gateway to chronic, multiple and delinquent criminal offences. Consequently, the ...... school and the community as a whole. CO CLUSIO S ...

  1. Exploring occupational and behavioral risk factors for obesity in firefighters: A theoretical framework and study design

    OpenAIRE

    Choi, BK; Schnall, P; Dobson, M; Israel, L; Landsbergis, P; Galassetti, P; Pontello, A; Kojaku, S; Baker, D

    2011-01-01

    Firefighters and police officers have the third highest prevalence of obesity among 41 male occupational groups in the United States (US). However, few studies have examined the relationship of firefighter working conditions and health behaviors with obesity. This paper presents a theoretical framework describing the relationship between working conditions, health behaviors, and obesity in firefighters. In addition, the paper describes a detailed study plan for exploring the role of occupatio...

  2. A Theoretical Framework for Integrating Creativity Development into Curriculum: The Case of a Korean Engineering School

    Science.gov (United States)

    Lim, Cheolil; Lee, Jihyun; Lee, Sunhee

    2014-01-01

    Existing approaches to developing creativity rely on the sporadic teaching of creative thinking techniques or the engagement of learners in a creativity-promoting environment. Such methods cannot develop students' creativity as fully as a multilateral approach that integrates creativity throughout a curriculum. The purpose of this study was to…

  3. A case study of Impetigo

    Directory of Open Access Journals (Sweden)

    Mansouri P

    1993-05-01

    Full Text Available This is a report of a case study on 234 patients with impetigo who referred to Razi Dermatology Hospital from April to November, 1989. Treatment was started immediately after obtaining direct smear and performing culture and antibiotic sensitivity test. The most common organism responsible for impetigo was the coagulase-positive staphylococcus (71%. In 13.7% of the cases, the coagulase-negative staphylococcus was grown on culture media, but none of the cultures showed streptococcus as the main organism. Treatment was started with oral penicillin V, oral erythromycin, benzathine penicillin G injection, oral cephalexin, and topical fuccidin. Clinical and bacteriological evaluation after 3-7 days showed that it is preferable to use oral cephalexin instead of other protocols such as oral erythromycin, which has previously been the drug of choice for impetigo. In addition, topical fuccidin with a 75% curative rate was the first drug for treatment, with the same effect as the oral cephalexin

  4. Theoretical study of heat transfer with moving phase-change interface in thawing of frozen food

    International Nuclear Information System (INIS)

    Leung, M; Ching, W H; Leung, D Y C; Lam, G C K

    2005-01-01

    A theoretical solution was obtained for a transient phase-change heat transfer problem in thawing of frozen food. In the physical model, a sphere originally at a uniform temperature below the phase-change temperature is suddenly immersed in a fluid at a temperature above the phase-change temperature. As the body temperature increases, the phase-change interface will be first formed on the surface. Subsequently, the interface will absorb the latent heat and move towards the centre until the whole body undergoes complete phase change. In the mathematical formulation, the nonhomogeneous problem arises from the moving phase-change interface. The solution in terms of the time-dependent temperature field was obtained by use of Green's function. A one-step Newton-Raphson method was specially designed to solve for the position of the moving interface to satisfy the interface condition. The theoretical results were compared with numerical results generated by a finite difference model and experimental measurements collected from a cold water thawing process. As a good agreement was found, the theoretical solution developed in this study was verified numerically and experimentally. Besides thawing of frozen food, there are many other practical applications of the theoretical solution, such as food freezing, soil freezing/thawing, metal casting and bath quenching heat treatment, among others

  5. Experimental and theoretical study of the energy loss of C and O in Zn

    Energy Technology Data Exchange (ETDEWEB)

    Cantero, E. D.; Lantschner, G. H.; Arista, N. R. [Centro Atomico Bariloche and Instituto Balseiro, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina); Montanari, C. C.; Miraglia, J. E. [Instituto de Astronomia y Fisica del Espacio (CONICET-UBA), Buenos Aires (Argentina); Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires (Argentina); Behar, M.; Fadanelli, R. C. [Instituto de Fisica, Universidade Federal do Rio Grande do Sul, Avenida Bento Goncalves 9500, Porto Alegre-RS (Brazil)

    2011-07-15

    We present a combined experimental-theoretical study of the energy loss of C and O ions in Zn in the energy range 50-1000 keV/amu. This contribution has a double purpose, experimental and theoretical. On the experimental side, we present stopping power measurements that fill a gap in the literature for these projectile-target combinations and cover an extended energy range, including the stopping maximum. On the theoretical side, we make a quantitative test on the applicability of various theoretical approaches to calculate the energy loss of heavy swift ions in solids. The description is performed using different models for valence and inner-shell electrons: a nonperturbative scattering calculation based on the transport cross section formalism to describe the Zn valence electron contribution, and two different models for the inner-shell contribution: the shellwise local plasma approximation (SLPA) and the convolution approximation for swift particles (CasP). The experimental results indicate that C is the limit for the applicability of the SLPA approach, which previously was successfully applied to projectiles from H to B. We find that this model clearly overestimates the stopping data for O ions. The origin of these discrepancies is related to the perturbative approximation involved in the SLPA. This shortcoming has been solved by using the nonperturbative CasP results to describe the inner-shell contribution, which yields a very good agreement with the experiments for both C and O ions.

  6. Theoretical study of heat transfer with moving phase-change interface in thawing of frozen food

    Science.gov (United States)

    Leung, M.; Ching, W. H.; Leung, D. Y. C.; Lam, G. C. K.

    2005-02-01

    A theoretical solution was obtained for a transient phase-change heat transfer problem in thawing of frozen food. In the physical model, a sphere originally at a uniform temperature below the phase-change temperature is suddenly immersed in a fluid at a temperature above the phase-change temperature. As the body temperature increases, the phase-change interface will be first formed on the surface. Subsequently, the interface will absorb the latent heat and move towards the centre until the whole body undergoes complete phase change. In the mathematical formulation, the nonhomogeneous problem arises from the moving phase-change interface. The solution in terms of the time-dependent temperature field was obtained by use of Green's function. A one-step Newton-Raphson method was specially designed to solve for the position of the moving interface to satisfy the interface condition. The theoretical results were compared with numerical results generated by a finite difference model and experimental measurements collected from a cold water thawing process. As a good agreement was found, the theoretical solution developed in this study was verified numerically and experimentally. Besides thawing of frozen food, there are many other practical applications of the theoretical solution, such as food freezing, soil freezing/thawing, metal casting and bath quenching heat treatment, among others.

  7. [Participatory education and the development of critical reading in teachers theoretical texts. Multicenter study].

    Science.gov (United States)

    Leyva-González, Félix Arturo; Leo-Amador, Guillermo Enrique; Viniegra-Velázquez, Leonardo; Degollado-Bardales, Lilia; Zavala-Arenas, Jesús Arturo; González-Cobos, Roberto Palemón; Valencia-Sánchez, Jesús Salvador; Leyva-Salas, César Arturo; Angulo-Bernal, Sonia Elizabeth; Gómez-Arteaga, Gress Marissell

    2010-01-01

    Determine what the relationship between participation in classroom of students attending courses at the Educational Research and Teacher Education (CIEFD's) and the development of proficiency in critical reading of theoretical texts in education. Intervention study, multicenter students (medical specialist) level Diploma in teaching methodology (DMDN) 1 and 2 (n=46 n=29) of the six CIEFD's (DF Siglo XXI, Mexico City La Raza, Nuevo Leon, Sonora, Puebla and Veracruz), period: March to August 2007 and a Masters in education (n=9, generation 2007-2008). Two instruments were constructed that evaluated the participation variables and critical reading of theoretical texts in education, conceptual validity; content and reliability were assessed by experts in education research. The educational intervention was in the form of seminars (three times a week in DMDN 1 and twice weekly in DMDN 2 and Masters). Participation was assessed halfway through the course and on completion, critical reading at the beginning as well as the end. Statistically significant associations were observed in DMDN 1 (four Centers) and the Masters, but not DMDN 2. In this investigation some of the theoretical proposals of the participatory education were recreated, starting from the analysis of our results. In some centers and in the masters, strengthening participation in this educational intervention is related to the development of critical reading of theoretical texts in education.

  8. Contribution to the theoretical study of order-disorder phenomena in the electrical properties of alloys (1963)

    International Nuclear Information System (INIS)

    Beal, M.T.

    1963-01-01

    We have study theoretically the ordering of alloys and its influence an electrical resistivity. We have looked at the cases of concentrated, non magnetic alloys such as Cu Zn β or Cu 3 Au and of diluted, magnetic alloys such as noble matrix with rare earth impurities. In both cases, a simple method of molecular field with nearest neighbour interactions is used. Scattering cross sections are calculated with free electrons and Born approximation. The electrical properties are described with a good accuracy by single diffusions on each center (long range order). But some anomalies near to the ordering temperature are caused by double diffusions on pairs of interacting atoms or spins (local order). (author) [fr

  9. Theoretical and experimental study of an energy-reinforced braking radiation photon beam

    International Nuclear Information System (INIS)

    Bertin, Pierre-Yves

    1966-01-01

    This research thesis reports the theoretical study of a photon beam raised towards high energies, its experimental implementation, the definition of a gamma spectrometry method which aimed at checking various hypotheses used in the beam theoretical study. After a presentation of the theory of phenomena of electron braking radiation, of materialisation of photons into positon-negaton pair, and of issues related to multiple Coulomb diffusion, the author reports the study of the different solutions which allow a photon beam to be obtained. A braking radiation of mono-kinetic electron has been used. This braking radiation is reinforced by absorption of low energy protons in a column of lithium hydride. The author describes how the beam is built up, and the experimental approach. He describes how raw data are processed to get rid of the influence of the multiple Coulomb diffusion and of the braking radiation. Experimental results are compared with those obtained by convolution of photon spectra and differential cross section

  10. Theoretical and experimental studies on transient forced convection heat transfer of helium gas

    International Nuclear Information System (INIS)

    Liu, Qiusheng; Fukuda, Katsuya; Shibahara, Makoto

    2008-01-01

    Forced convection transient heat transfer for helium gas at various periods of exponential increase of heat input to a horizontal cylinder and a plate (ribbon) one was experimentally and theoretically studied. In the experimental studies, the authors measured heat flux, surface temperature, and transient heat transfer coefficients for forced convection flow of helium gas over a horizontal cylinder and a plate (ribbon) one under wide experimental conditions. Empirical correlations for quasi-steady-state heat transfer and transient heat transfer were obtained based on the experimental data. In the theoretical study, transient heat transfer was numerically solved based on a turbulent flow model. The values of numerical solution for surface temperature and heat flux were compared and discussed with authors' experimental data. (author)

  11. Applications of structural and spectroscopic techniques to the experimental and theoretical study of new luminescent materials

    International Nuclear Information System (INIS)

    Navarro Ahumada, Gustavo Adolfo

    2001-01-01

    This thesis discusses the general problem of the radiation-matter interaction in the case of a family of crystals known as elpasolites, which belong to the spatial group FM3M(O 5 H ). These systems present complications, from a theoretical as well as experimental point of view. The study was carried out in stoichiometric elpasolite type systems, characterized by empirical formulas of the general type Cs2NaLnCl 6 where Ln is a lanthanide of the first series of internal transition with electronic configurations for the trivalent state (Ln +3 ) of the form ∫ 1 → ∫ 13 . An analysis of the atomic spectra for these gaseous phase ions shows a diversity of permitted states, due to relativistic and non relativistic effects. Systems with positive trivalent lanthanide ions of the form Dy 3+ (∫ 9 ), Ho 3+ (∫ 10 ) y Er 3+ (∫ 11 ) have been selected at the level of the stoichiometric elpasolites and are characterized by complex energetic spectra. A careful experimental study of the emission states suggests that the elpasolite of Er 3+ is interesting, and its study is very relevant. The assignments and identifications of the peaks, during absorption as well as during emission, are more precise for the configuration Er 3+ , and careful studies show that fluorescence between terminal states with the rule of selection for the total orbital angular momentum:ΔJ = 6 is observed for this system. A declining cascade that can reasonably explain the unsuspected related spectral intensity, in the order of 10-9, is presented and suggested although a value was predicted for the electric dipolar force of lesser than 4 orders of magnitude what was observed. This problem is discussed and a mechanism is proposed for spectral intensities associated with two emissions characterized by ΔJ = 4 (electric hexadecapole) and ΔJ = 2 (electric cuadrupole). The laboratory tests made, include synthesis by solid state reactions of Dy 3+ and Ho 3+ , type elpasolites, structural characterization

  12. Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)

    Energy Technology Data Exchange (ETDEWEB)

    Prada, Stefano [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Giordano, Livia, E-mail: livia.giordano@mater.unimib.it [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Pacchioni, Gianfranco [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53, 20125 Milano (Italy); Goniakowski, Jacek [CNRS-Sorbonne Universités UPMC Univ. Paris 06, UMR 7588, INSP, F-75005 Paris (France)

    2016-12-30

    Highlights: • Characteristics of Ag-supported MgO(100) films are studied with different DFT functionals. • All approaches predict a similar nature of supported pristine and oxygen-deficient films. • Interface distances and adhesion are particularly sensitive to the choice of the approximation. • Satisfactory matching with the experiment is obtained with the DFT-optB88 functional. • Charge transfer, work function and vacancy characteristics are little influenced by the method. - Abstract: We compare the performances of different DFT functionals applied to ultra-thin MgO(100) films supported on the Ag(100) surface, a prototypical system of a weakly interacting oxide/metal interface, extensively studied in the past. Beyond semi-local DFT-GGA approximation, we also use the hybrid DFT-HSE approach to improve the description of the oxide electronic structure. Moreover, to better account for the interfacial adhesion, we include the van de Waals interactions by means of either the semi-empirical force fields by Grimme (DFT-D2 and DFT-D2*) or the self-consistent density functional optB88-vdW. We compare and discuss the results on the structural, electronic, and adhesion characteristics of the interface as obtained for pristine and oxygen-deficient Ag-supported MgO films in the 1–4 ML thickness range.

  13. Theoretical study on loss of coolant accident of a research reactor

    International Nuclear Information System (INIS)

    Lee, Kwon-Yeong; Kim, Wan-Soo

    2016-01-01

    Highlights: • A theoretical model of siphon breaking phenomena was developed. • A general formula using Chisholm coefficient B was proposed. • The safety requirements regarding a loss of coolant accident of research reactors could be found out. - Abstract: Under the design conditions of a research reactor, the siphon phenomenon induced by pipe rupture can cause continuous efflux of water. In order to prevent water efflux, an additional facility is necessary. A siphon breaker is a type of safety facility that can resist the loss of coolant effectively. However, analysis of siphon breaking is complex since it comprises two-phase flow and there are many inputs to be considered. For this reason, we analyzed the experimental results to develop a theoretical model of siphon breaking phenomena. Developed model is based on fluid mechanics and Chisholm model. From Bernoulli’s equation, the velocity and quantity as well as undershooting height, water level, pressure, friction coefficient, and factors related to the two-phase flow could be calculated. The Chisholm model, which is able to analyze the two-phase flow, can predict the results in a manner similar to those obtained from a real-scale experiment, and a general formula using Chisholm coefficient B was proposed in this study. Also, we verified the theoretical model and concluded that it is possible to analyze the siphon breaking. Moreover, the design conditions that can satisfy the safety requirements regarding a loss of coolant accident of research reactors could be found out by using the theoretical model. In conclusion, we propose the theoretical model which can analyze the siphon breaking as real, and it is helpful not only to analyze but also to design the siphon breaker.

  14. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

    2012-10-26

    Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  15. A theoretical study of rotatable renewable energy system for stratospheric airship

    International Nuclear Information System (INIS)

    Lv, Mingyun; Li, Jun; Zhu, Weiyu; Du, Huafei; Meng, Junhui; Sun, Kangwen

    2017-01-01

    Highlights: • A new rotatable renewable energy system is designed for stratospheric airship. • A theoretical model of optimal rotation angle and required area are studied. • The effects of latitude and date on output energy per day are investigated. • The advantages of the rotatable renewable energy system are studied. - Abstract: Renewable energy system is very critical for solving the energy problem of a long endurance stratospheric airship. Output performance of the traditional solar array fixed on the upper surface of the airship remains to be improved to reduce the area and weight of renewable energy system. Inspired by the solar tracking system and kirigami, a rotatable renewable energy system (mainly including solar array) is designed to improve the current status of the energy system. The advantages of the rotatable solar array are studied using a MATLAB computer program based on the theoretical model established in this paper. The improvements in output energy and required area of the solar array were compared between the traditional airship and improved one. Studies had shown that the rotatable renewable energy system made the total weight of energy system decreased by 1000 kg when the maximum design speed of the airship was greater than 22 m/s. The results demonstrate that the rotatable renewable energy system for the airship can be a good way to improve the output performance of solar array, and the conceptual design and theoretical model suggest a pathway towards solving the energy problem of a stratospheric airship.

  16. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    International Nuclear Information System (INIS)

    Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

    2012-01-01

    Highlights: ► We study properties of Ph 2 Tz and (PhTz) n Ph as candidates for organic electronics. ► The synthesis of Ph 2 Tz was performed through a modified Pinner-type reaction. ► IR/Raman spectra allowed to conclude that Ph 2 Tz is nearly planar in liquid phase. ► Electronic structure was studied by UV–Vis/TD-DFT methods in different solvents. ► Bandgap, E LUMO , electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph 2 Tz) and some oligomeric derivatives. Ph 2 Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV–Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  17. Theoretical and practical fundamentals of scientific and educational projects: a case of Ukraine

    Directory of Open Access Journals (Sweden)

    Olena Bilovodska

    2017-06-01

    Full Text Available Development of educational and scientific spheres in general and project activity of universities in particular, acquire foreground importance in the modern world. In the article approaches to rendering a term “project” and its basic characteristics are analyzed. Scientific and educational projects are a special type: although they represent a subsidiary activity, they are vital to the image, rankings, prosperity and at some point to competitiveness. The major funding opportunities for scientific and educational projects are generalized. The authors have analyzed the official figures of the State Statistics Service of Ukraine which show the levels of cost funding of scientific and educational projects and describe its main sources in 2010-2015. A study of impact factors on the funding levels of Ukrainian scientific and educational projects by foreign sources was conducted using the method of correlation analysis. According to the results of the conducted analysis, it was determined that activity of international mobility of Ukrainian scientists doesn’t influence the levels of international funding. It was also established that there is a strong inverse relationship between such factors as a share of expenditures on scientific and scientific-technical activities in GDP, a number of organizations involved in scientific and scientific-technical activities and a number of grants for scientific research received from international funds.

  18. Theoretical model simulations for the global Thermospheric Mapping Study (TMS) periods

    Science.gov (United States)

    Rees, D.; Fuller-Rowell, T. J.

    Theoretical and semiempirical models of the solar UV/EUV and of the geomagnetic driving forces affecting the terrestrial mesosphere and thermosphere have been used to generate a series of representative numerical time-dependent and global models of the thermosphere, for the range of solar and geoamgnetic activity levels which occurred during the three Thermospheric Mapping Study periods. The simulations obtained from these numerical models are compared with observations, and with the results of semiempirical models of the thermosphere. The theoretical models provide a record of the magnitude of the major driving forces which affected the thermosphere during the study periods, and a baseline against which the actual observed structure and dynamics can be compared.

  19. Theoretical Studies of the Structure and the Dynamics on Clean and Chemisorbed Metal Surfaces

    Science.gov (United States)

    Yang, Liqiu

    Molecular dynamics (MD) and lattice dynamics (LD) techniques are employed to investigate several phenomena related to the structure and vibrations at metal surfaces. The MD simulations are performed with the many-body interaction potentials obtained using the Embedded-Atom Method (EAM). As specific examples, we present the results for Ag(100) at 300 K and Cu(100) at 150 K, 300 K, and 600 K. The calculated frequencies and polarizations of all surface modes and resonances at the high-symmetry points in the two-dimensional Brillouin zone are in good agreement with available data, as well as, existing lattice dynamics results with force constants obtained from first-principles calculations. Our calculated surface relaxation is also in reasonable agreement with the data. We also test a much simpler lattice dynamics model with nearest neighbor central force interactions, and conclude that it can reproduce the main features of the phonon modes, but only when adjustable surface parameters are used. Additionally, the temperature dependent studies of the phonon line-widths and the mean-square displacement (MSD) of surface atoms are indicative of enhanced surface anharmonicity. On several chemisorbed metal surfaces, for which force constants are not available from first-principles calculations or the EAM, we perform lattice dynamics studies of phonon dispersion curves using simple force-constant models. These studies provide reliable mean-square displacement of surface atoms and can distinguish between possible reconstruction patterns, the results being insensitive to the exact values of the surface parameters. On c(2 times 2)S-Ni(100), it is found that the parallel component of the mean-square displacement for sulfur is around 50% larger than the vertical component, but for the mean-square displacement of oxygen atoms in the system c(2 times 2)O-Ni(100), the opposite is the case. As regards surface reconstruction, for both p(2 times 1)O-Ag(110) and p(2 times 1)O-Ni(110

  20. MULTIPLE PERSONALITY: CASE REPORT STUDY

    Directory of Open Access Journals (Sweden)

    Miloš Židanik

    2004-07-01

    Full Text Available Background. Multiple personality disorder is characterised by splited individual ego-states and splited professional community arguing whether this disorder actually exists or not.Methods. In this case report study a supportive psychodynamic psychotherapy of a patient with multiple personality disorder is presented, that lasted for 4.5 years and resulted in ego-reintegration.Conclusions. The spliting between different ego-states is powered by unneutralised aggression with the possibility of hetero- and autoaggressive behaviour. Therefore the patient in the analytically oriented psychotherapeutic process is at high risk and a safe therapeutic (e. g. in-patient setting has to be provided.

  1. Overview of the Case Studies

    DEFF Research Database (Denmark)

    Cameron, Ian; Gani, Rafiqul

    2011-01-01

    A series of case studies are used to illustrate many of the underlying modelling principles within the book. To facilitate this, the ICAS-MoT modelling tool has been used. A wide range of application areas have been chosen to ensure that the principal concepts of effective and efficient modelling...... are exercised. Conceptual frameworks for single and multiscale problems are given and explained. The importance of the steps is also explained, through annotated schematic diagrams. The important issues around workflow and data flow are given in diagrammatic form....

  2. Theoretical and experimental study of low-finesse extrinsic Fabry-Perot interferometric fiber optic sensors

    Science.gov (United States)

    Han, Ming

    In this dissertation, detailed and systematic theoretical and experimental study of low-finesse extrinsic Fabry-Perot interferometric (EFPI) fiber optic sensors together with their signal processing methods for white-light systems are presented. The work aims to provide a better understanding of the operational principle of EFPI fiber optic sensors, and is useful and important in the design, optimization, fabrication and application of single mode fiber(SMF) EFPI (SMF-EFPI) and multimode fiber (MMF) EFPI (MMF-EFPI) sensor systems. The cases for SMF-EFPI and MMF-EFPI sensors are separately considered. In the analysis of SMF-EFPI sensors, the light transmitted in the fiber is approximated by a Gaussian beam and the obtained spectral transfer function of the sensors includes an extra phase shift due to the light coupling in the fiber end-face. This extra phase shift has not been addressed by previous researchers and is of great importance for high accuracy and high resolution signal processing of white-light SMF-EFPI systems. Fringe visibility degradation due to gap-length increase and sensor imperfections is studied. The results indicate that the fringe visibility of a SMF-EFPI sensor is relatively insensitive to the gap-length change and sensor imperfections. Based on the spectral fringe pattern predicated by the theory of SMF-EFPI sensors, a novel curve fitting signal processing method (Type 1 curve-fitting method) is presented for white-light SMF-EFPI sensor systems. Other spectral domain signal processing methods including the wavelength-tracking, the Type 2-3 curve fitting, Fourier transform, and two-point interrogation methods are reviewed and systematically analyzed. Experiments were carried out to compare the performances of these signal processing methods. The results have shown that the Type 1 curve fitting method achieves high accuracy, high resolution, large dynamic range, and the capability of absolute measurement at the same time, while others either

  3. Hospital Waste Management - Case Study

    Directory of Open Access Journals (Sweden)

    Beatriz Edra

    2017-07-01

    Full Text Available The importance of waste management in hospitals is indisputable in preserving the environment and protecting public health, but management models are rarely discussed. This study presents the legal and conceptual frameworks of good waste management practices applicable to hospitals and associated indicators. As a case study, the overall performance of Hospital Centre of São João, in Porto, was analysed based on published reports. Data on the production of waste in their different typologies were collected from 2010 to 2016, enabling a correlation of the waste production with the kg/bed/day indicator. The aim of this study was to gather data and discuss trends in a real scenario of evolution over a six-year period in order to contribute to a future research proposal on indicators that can be used as reference for benchmarking the construction of methodological guides for hospital waste management.

  4. Theoretical studies on the α decay half-lives of hyper and normal ...

    Indian Academy of Sciences (India)

    The α decay half-lives of hyper and normal isotopes of Po nuclei are studied in the present work. The inclusion of Λ – N interaction changes the half-life for α decay. The theoretical predictions on the α decay half-lives of normal Po isotopes are compared with experimental results and are seen to be matching well with each ...

  5. Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin

    Czech Academy of Sciences Publication Activity Database

    Ghoran, S.H.; Atabaki, V.; Babaei, E.; Olfatkhah, S.R.; Dušek, Michal; Eigner, Václav; Soltani, A.; Khalaji, A.D.

    2016-01-01

    Roč. 66, Jun (2016), s. 27-32 ISSN 0045-2068 R&D Projects: GA ČR GA15-12653S; GA MŠk LO1603 EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : cytotoxicity * NMR * sesquiterpene coumarin * theoretical study * TD-DFT * X-ray Subject RIV: CC - Organic Chemistry Impact factor: 3.231, year: 2016

  6. Theoretical study of hyperfine fields due to S-P and transition impurities in gadolinium matrix

    International Nuclear Information System (INIS)

    Santos Leal, C.E. dos.

    1985-01-01

    This work presents a systematic theoretical study for the hyperfine field due to diluted s-p-and transition impurities in metallic gadolinium matrices. The peculiarities de a gadolinium matrix are shown, they are characterized by a semi-completed 4f-shell, which is far from (below) the energetic levels such as the type s-p and d-conduction bands. (author)

  7. Contribution to the theoretical study of metallic systems containing rare earths: hyperfine interactions and exchange coupling

    International Nuclear Information System (INIS)

    Troper, A.

    1978-01-01

    A theoretical study involving rare earth impurities, which were embedded in transition metals (s-p or noble), from the point of view of the hyperfine interactions is presented. A model was created to describe a d-resonance (Anderson-Moriya) acting on a s-p conduction band which was strongly perturbed by a slater-koster potential, used to describe the rare earths which were diluted in matrices of transition elements. (author)

  8. Theoretical Studies of TE-Wave Propagation as a Diagnostic for Electron Cloud

    International Nuclear Information System (INIS)

    Penn, Gregory E.; Vay, Jean-Luc

    2010-01-01

    The propagation of TE waves is sensitive to the presence of an electron cloud primarily through phase shifts generated by the altered dielectric function, but can also lead to polarization changes and other effects, especially in the presence of magnetic fields. These effects are studied theoretically and also through simulations using WARP. Examples are shown related to CesrTA parameters, and used to observe different regimes of operation as well as to validate estimates of the phase shift.

  9. Theoretical and Computational Studies of Rare Earth Substitutes: A Test-bed for Accelerated Materials Development

    Energy Technology Data Exchange (ETDEWEB)

    Benedict, Lorin X. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-10-26

    Hard permanent magnets in wide use typically involve expensive Rare Earth elements. In this effort, we investigated candidate permanent magnet materials which contain no Rare Earths, while simultaneously exploring improvements in theoretical methodology which enable the better prediction of magnetic properties relevant for the future design and optimization of permanent magnets. This included a detailed study of magnetocrystalline anisotropy energies, and the use of advanced simulation tools to better describe magnetic properties at elevated temperatures.

  10. Qualitative Case Study Research as Empirical Inquiry

    Science.gov (United States)

    Ellinger, Andrea D.; McWhorter, Rochell

    2016-01-01

    This article introduces the concept of qualitative case study research as empirical inquiry. It defines and distinguishes what a case study is, the purposes, intentions, and types of case studies. It then describes how to determine if a qualitative case study is the preferred approach for conducting research. It overviews the essential steps in…

  11. Theoretical study of the lowest-lying electronic states of Aluminium monoiodide

    International Nuclear Information System (INIS)

    Taher, F.; Kabbani, A.; Ani-El Houte, W.

    2004-01-01

    Full text.The spectroscopic study of Aluminium monohalides, especially the Aluminium monoiodide, is important for monitoring such species in high temperature fast-flow reactors. Theoretical calculations of AlI are not available, whereas several studies have been done for the other aluminium monohalides. In this work, CAS-SCF/MRCI calculations are performed for the lowest-lying electronic states of AlI in a range of internuclear distance between 2.30 A and 2.80 A. Ab-initio calculations have been effectuated by using the computational chemistry program Molpro. The basis set used in this study for aluminium atom is that used by Langhoff for aluminium monohalides, of contractions using atomic natural orbitals and a pseudopotential is used for iode. Accurate theoretical spectroscopic constants and potential curves are obtained for the ground state X 1 Σ + and the first excited states a 3 Π and A 1 Π. The calculated values of Te, ωe, ωexe and re of these states are compatible with the experimental results. An ordering of states is represented for the lowest five predicted singlet and lowest five predicted triplet states. These results provide a big support to determine the analogy in the ordering of the electronic states in AlF, AlBr and AlI respectively at lower energies. These theoretical results identify a set of electronic singlet and triplet states unobserved experimentally

  12. Strategy Formulation Process in Crisis Management : Volkswagen Case Study

    OpenAIRE

    Abuhajaj, Ayham; Lampis, George

    2017-01-01

    Aim: The aim of this study is to understand what strategies are used over time by a company facing a transgressional CSR crisis, in order to regain legitimacy, and towards which stakeholder group these strategies are directed. Methods: In order to achieve our aim, Qualitative case study based on secondary data published by Volkswagen as well as news articles were used to identify what strategies the company used over time. Results: To be able to answer our aim, different theoretical lense...

  13. The Sit-and-Wait Hypothesis in Bacterial Pathogens: A Theoretical Study of Durability and Virulence

    Directory of Open Access Journals (Sweden)

    Liang Wang

    2017-11-01

    Full Text Available The intriguing sit-and-wait hypothesis predicts that bacterial durability in the external environment is positively correlated with their virulence. Since its first proposal in 1987, the hypothesis has been spurring debates in terms of its validity in the field of bacterial virulence. As a special case of the vector-borne transmission versus virulence tradeoff, where vector is now replaced by environmental longevity, there are only sporadic studies over the last three decades showing that environmental durability is possibly linked with virulence. However, no systematic study of these works is currently available and epidemiological analysis has not been updated for the sit-and-wait hypothesis since the publication of Walther and Ewald’s (2004 review. In this article, we put experimental evidence, epidemiological data and theoretical analysis together to support the sit-and-wait hypothesis. According to the epidemiological data in terms of gain and loss of virulence (+/- and durability (+/- phenotypes, we classify bacteria into four groups, which are: sit-and-wait pathogens (++, vector-borne pathogens (+-, obligate-intracellular bacteria (--, and free-living bacteria (-+. After that, we dive into the abundant bacterial proteomic data with the assistance of bioinformatics techniques in order to investigate the two factors at molecular level thanks to the fast development of high-throughput sequencing technology. Sequences of durability-related genes sourced from Gene Ontology and UniProt databases and virulence factors collected from Virulence Factor Database are used to search 20 corresponding bacterial proteomes in batch mode for homologous sequences via the HMMER software package. Statistical analysis only identified a modest, and not statistically significant correlation between mortality and survival time for eight non-vector-borne bacteria with sit-and-wait potentials. Meanwhile, through between-group comparisons, bacteria with higher

  14. A parathyroid scintigraphy case study

    International Nuclear Information System (INIS)

    O'Leary, Desiree

    2005-01-01

    Background: There has been much debate concerning the most suitable protocol for parathyroid scintigraphy; the merits of various radiopharmaceuticals versus the correct imaging protocol to visualise both ectopic and anatomically placed adenomas against the various equipment choices have been debated. Aim: To demonstrate, through the use of a case study, the necessity of changing imaging protocols for parathyroid scintigraphy where a definitive imaging diagnosis is absent in the face of strong clinical suspicion. Method: Use is made of Tc99mMIBI, full field chest scintigraphy, a clearly defined imaging protocol and SPECT imaging to locate ectopic parathyroid tissue in a female patient with significant symptoms of parathyroid hyperfunction. Results: A single hyperfunctioning adenoma is located in the pre-carinal area of the mediastinum. Using a radioguided surgical technique the hyperfunctioning tissue is excised and confirmed by histopathology. Conclusion: Whilst a dramatic reduction in patient symptoms was not seen immediately in this patient, the symptoms of the illness have been subsiding since January 2003. This case study demonstrates the necessity of changing imaging protocols for parathyroid scintigraphy where a definitive imaging diagnosis is absent in the face of strong clinical suspicion

  15. An experimental and theoretical vibrational study of interaction of adenine and thymine with artificial seawaters: A prebiotic chemistry experiment.

    Science.gov (United States)

    Anizelli, Pedro R; Baú, João P T; Nabeshima, Henrique S; da Costa, Marcello F; de Santana, Henrique; Zaia, Dimas A M

    2014-05-21

    Nucleic acid bases play important roles in living beings. Thus, their interaction with salts the prebiotic Earth could be an important issue for the understanding of origin of life. In this study, the effect of pH and artificial seawaters on the structure of adenine and thymine was studied via parallel determinations using FT-IR, Raman spectroscopy and theoretical calculations. Thymine and adenine lyophilized in solutions at basic and acidic conditions showed characteristic bands of the enol-imino tautomer due to the deprotonation and the hydrochloride form due to protonation, respectively. The interaction of thymine and adenine with different seawaters representative of different geological periods on Earth was also studied. In the case of thymine a strong interaction with Sr(2+) promoted changes in the Raman and infrared spectra. For adenine changes in infrared and Raman spectra were observed in the presence of salts from all seawaters tested. The experimental results were compared to theoretical calculations, which showed structural changes due to the presence of ions Na(+), Mg(2+), Ca(2+) and Sr(2+) of artificial seawaters. For thymine the bands arising from C4=C5 and C6=O stretching were shifted to lower values, and for adenine, a new band at 1310cm(-1) was observed. The reactivity of adenine and thymine was studied by comparing changes in nucleophilicity and energy of the HOMO orbital. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Theoretical studies of oxides relevant to the combustion of fossil fuels

    Science.gov (United States)

    Hicks, Jason Michael

    Anthropogenic pollution has greatly increased since the industrial revolution and continues to increase as more of the world becomes dependent upon fossil fuels for important applications like transportation and power production. In a general case, whenever a fossil fuel is consumed, a primary product of a complete combustion reaction is carbon dioxide. In a more specific case, the collection, processing and combustion of coal for power production are one of the primary ways by which trace elements, such as arsenic and selenium, are released into the environment. All of these pollutants are known to have harmful effects, whether on the environment, human health or power production itself. Because of this there has been an increasing interest in studies related to combating these pollutants. Concerning CO2 emissions, recently there has been a significant amount of work related to CO2 capture. A promising method involves the encapsulation of CO2 into isoreticular metal-organic frameworks (IRMOFs). The effectiveness of IMROFs greatly depends on the choice of both metal and organic parts. Molecular simulations have been used in the past to aid in the design and characterization of new MOFs, in particular by generating an adsorption isotherm. However, these traditional simulation methods have several drawbacks. The method used in this thesis, namely expanded Wang-Landau, not only overcomes these drawbacks but provides access to all the thermodynamic properties relevant to the adsorption process through a solution thermodynamics approach. This is greatly beneficial, since an excellent way to characterize the performance of various MOFs is by comparing their desorption free energy, i.e., the energy it takes to regenerate a saturated MOF to prepare it for the next adsorption cycle. Expanded WL was used in the study of CO 2 adsorption into IRMOF-1, 8 and 10 at eight temperatures, spanning both the subcritical and supercritical regimes and the following were obtained

  17. Theoretical aspects of studies of oxide and semiconductor surfaces using low energy positrons

    Science.gov (United States)

    Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

    2011-01-01

    This paper presents the results of a theoretical study of positron surface and bulk states and annihilation characteristics of surface trapped positrons at the oxidized Cu(100) single crystal and at both As- and Ga-rich reconstructed GaAs(100) surfaces. The variations in atomic structure and chemical composition of the topmost layers of the surfaces associated with oxidation and reconstructions and the charge redistribution at the surfaces are found to affect localization and spatial extent of the positron surface-state wave functions. The computed positron binding energy, work function, and annihilation characteristics reveal their sensitivity to charge transfer effects, atomic structure and chemical composition of the topmost layers of the surfaces. Theoretical positron annihilation probabilities with relevant core electrons computed for the oxidized Cu(100) surface and the As- and Ga-rich reconstructed GaAs(100) surfaces are compared with experimental ones estimated from the positron annihilation induced Auger peak intensities measured from these surfaces.

  18. Thermodynamic properties and equilibrium constant of chemical reaction in nanosystem: An theoretical and experimental study

    International Nuclear Information System (INIS)

    Du, Jianping; Zhao, Ruihua; Xue, Yongqiang

    2012-01-01

    Highlights: ► There is an obvious influence of the size on thermodynamic properties for the reaction referring nano-reactants. ► Gibbs function, enthalpy, entropy and equilibrium constant are dependent on the reactant size. ► There is an approximate linear relation between them. - Abstract: The theoretical relations of thermodynamic properties, the equilibrium constant and reactant size in nanosystem are described. The effects of size on thermodynamic properties and the equilibrium constant were studied using nanosize zinc oxide and sodium bisulfate solution as a reaction system. The experimental results indicated that the molar Gibbs free energy, the molar enthalpy and the molar entropy of the reaction decrease, but the equilibrium constant increases with decreasing reactant size. Linear trends were observed between the reciprocal of size for nano-reactant and thermodynamic variable, which are consistent with the theoretical relations.

  19. Study of network resource allocation based on market and game theoretic mechanism

    Science.gov (United States)

    Liu, Yingmei; Wang, Hongwei; Wang, Gang

    2004-04-01

    We work on the network resource allocation issue concerning network management system function based on market-oriented mechanism. The scheme is to model the telecommunication network resources as trading goods in which the various network components could be owned by different competitive, real-world entities. This is a multidisciplinary framework concentrating on the similarity between resource allocation in network environment and the market mechanism in economic theory. By taking an economic (market-based and game theoretic) approach in routing of communication network, we study the dynamic behavior under game-theoretic framework in allocating network resources. Based on the prior work of Gibney and Jennings, we apply concepts of utility and fitness to the market mechanism with an intention to close the gap between experiment environment and real world situation.

  20. Photoelectron Angular Distributions of Transition Metal Dioxide Anions - a joint experimental and theoretical study

    Science.gov (United States)

    Iordanov, Ivan; Gunaratne, Dasitha; Harmon, Christopher; Sofo, Jorge; Castleman, A. W., Jr.

    2012-02-01

    Angular-resolved photoelectron spectroscopy (PES) studies of the MO2- (M=Ti, Zr, Hf, Co, Rh) clusters are presented for the first time along with theoretical calculations of their properties. We confirm previously reported non-angular PES results for the vertical detachment energies (VDE), vibrational energies and geometric structures of these clusters and further explore the effect of the 'lanthanide contraction' on the MO2- clusters by comparing the electronic spectra of 4d and 5d transition metal dioxides. Angular-resolved PES provides the angular momentum contributions to the HOMO of these clusters and we use theoretical calculations to examine the HOMO and compare to our experimental results. First-principles calculations are done using both density functional theory (DFT) and the coupled-cluster, singles, doubles and triples (CCSD(T)) methods.