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.

Towards integrating control and information theories from information-theoretic measures to control performance limitations

CERN Document Server

Fang, Song; Ishii, Hideaki

2017-01-01

This book investigates the performance limitation issues in networked feedback systems. The fact that networked feedback systems consist of control and communication devices and systems calls for the integration of control theory and information theory. The primary contributions of this book lie in two aspects: the newly-proposed information-theoretic measures and the newly-discovered control performance limitations. We first propose a number of information notions to facilitate the analysis. Using those notions, classes of performance limitations of networked feedback systems, as well as state estimation systems, are then investigated. In general, the book presents a unique, cohesive treatment of performance limitation issues of networked feedback systems via an information-theoretic approach. This book is believed to be the first to treat the aforementioned subjects systematically and in a unified manner, offering a unique perspective differing from existing books.

Revisioning Theoretical Framework of Electronic Performance Support Systems (EPSS within the Software Application Examples

Directory of Open Access Journals (Sweden)

Dr. Servet BAYRAM,

2004-04-01

Full Text Available Revisioning Theoretical Framework of Electronic Performance Support Systems (EPSS within the Software Application Examples Assoc. Prof. Dr. Servet BAYRAM Computer Education & Instructional Technologies Marmara University , TURKEY ABSTRACT EPSS provides electronic support to learners in achieving a performance objective; a feature which makes it universally and consistently available on demand any time, any place, regardless of situation, without unnecessary intermediaries involved in the process. The aim of this review is to develop a set of theoretical construct that provide descriptive power for explanation of EPSS and its roots and features within the software application examples (i.e., Microsoft SharePoint Server”v2.0” Beta 2, IBM Lotus Notes 6 & Domino 6, Oracle 9i Collaboration Suite, and Mac OS X v10.2. From the educational and training point of view, the paper visualizes a pentagon model for the interrelated domains of the theoretical framework of EPSS. These domains are: learning theories, information processing theories, developmental theories, instructional theories, and acceptance theories. This descriptive framework explains a set of descriptions as to which outcomes occur under given theoretical conditions for a given EPSS model within software examples. It summarizes some of the theoretical concepts supporting to the EPSS’ related features and explains how such concepts sharing same features with the example software programs in education and job training.

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

Theoretical Value Belief, Cognitive Ability, and Personality as Predictors of Student Performance in Object-Oriented Programming Environments

Science.gov (United States)

Hall, Dianne J.; Cegielski, Casey G.; Wade, James N.

2006-01-01

The research described in this article reports the results of a study designed to evaluate the relationship among object-oriented (OO) computer programming task performance and a student's (1) theoretical value belief, (2) cognitive ability, and (3) personality. The results of this study do not support the assertion that cognitive ability is a…

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

Quantitative Evaluation of Performance in Interventional Neuroradiology: An Integrated Curriculum Featuring Theoretical and Practical Challenges.

Directory of Open Access Journals (Sweden)

Marielle Ernst

Full Text Available We sought to develop a standardized curriculum capable of assessing key competencies in Interventional Neuroradiology by the use of models and simulators in an objective, quantitative, and efficient way. In this evaluation we analyzed the associations between the practical experience, theoretical knowledge, and the skills lab performance of interventionalists.We evaluated the endovascular skills of 26 participants of the Advanced Course in Endovascular Interventional Neuroradiology of the European Society of Neuroradiology with a set of three tasks (aneurysm coiling and thrombectomy in a virtual simulator and placement of an intra-aneurysmal flow disruptor in a flow model. Practical experience was assessed by a survey. Participants completed a written and oral examination to evaluate theoretical knowledge. Bivariate and multivariate analyses were performed.In multivariate analysis knowledge of materials and techniques in Interventional Neuroradiology was moderately associated with skills in aneurysm coiling and thrombectomy. Experience in mechanical thrombectomy was moderately associated with thrombectomy skills, while age was negatively associated with thrombectomy skills. We found no significant association between age, sex, or work experience and skills in aneurysm coiling.Our study gives an example of how an integrated curriculum for reasonable and cost-effective assessment of key competences of an interventional neuroradiologist could look. In addition to traditional assessment of theoretical knowledge practical skills are measured by the use of endovascular simulators yielding objective, quantitative, and constructive data for the evaluation of the current performance status of participants as well as the evolution of their technical competency over time.

Experimental and theoretical analysis of cell module output performance for a thermophotovoltaic system

International Nuclear Information System (INIS)

Xu, Xiaojie; Ye, Hong; Xu, Yexin; Shen, Mingrong; Zhang, Xiaojing; Wu, Xi

2014-01-01

radiator temperature difference is 500 K. As the series resistance rises from 6.6 mΩ to 0.5 Ω, this current falls from 2.132 A to 1.654 A under the same condition. This research also shows that the fill factor is not appropriate to evaluate the output performance of a TPV system. Furthermore, the theoretical model developed in this study is used to analyze and optimize the experimental TPV system, and consequently the output powers under two different conditions are enhanced by 20.24% and 33.99% respectively when a module is connected in parallel

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.

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.

Experimental and theoretical study of steam condensation induced water hammer phenomena

International Nuclear Information System (INIS)

Barna, Imre Ferenc; Baranyai, Gabor; Ezsoel, Gyoergy

2009-01-01

We investigate steam condensation induced water hammer (waha) phenomena and present experimental and theoretical results. Some of the experiments were performed in the PMK-2 facility, which is a full-pressure thermohydraulic model of the nuclear power plant of VVER-440/312 type and located in the Atomic Energy Research Institute Budapest, Hungary. Other experiments were done in the ROSA facility in Japan. On the theoretical side waha is studied and analyzed with the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shock-capturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to Relap5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. Experimentally measured and theoretically calculated waha pressure peaks are in qualitative agreement. (author)

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.

Practical and theoretical basis for performing redox-measurements in compacted bentonite. A literature survey

International Nuclear Information System (INIS)

Carlsson, T.; Muurinen, A.

2008-12-01

This report reviews the state-of-the-art with regard to redox measurements, especially in compacted water saturated bentonite, but also in natural systems like sediments and ground waters. Both theoretical and practical aspects of redox measurements are discussed, as well as some basic concepts like terminal electron-accepting processes (TEAPs) and oxidative capacity (OXC). The problems associated with the interpretation of measured electrode potentials are treated. Despite many practical and theoretical difficulties, redox measurements continue to be carried out by researchers all over the world. The over-all conclusion from the literature survey is that fruitful redox-measurements can be performed in compacted bentonite. Irrespective of whether the measured redox potentials are absolute or not, the use of electrodes provide a valuable tool for studying, e.g., long-term changes in the pore water of compacted bentonite and/or the diffusion of oxygen into a bentonite. (orig.)

Experimental and theoretical evaluation of the performance of a tar solar water heater

International Nuclear Information System (INIS)

Ammari, H.D.; Nimir, Y.L.

2003-01-01

The paper presents an experimental and theoretical evaluation of the performance of a tar solar water heater and comparison with that of a conventional type collector. The performance of both collectors is assessed under the same conditions. Both of the collectors have the same surface area and are glazed. The conventional type has the water tubes welded to the absorber plate, whereas in the tar type, the tar acts as an absorber plate that covers the water tubes. The theoretical model for each collector type, with the transient effects taken into account, is based on a control volume and a time base in the related energy equations. By considering a small element of the collector in each case, three partial differential equations were developed for each collector and were solved numerically by the Runge-Kutta method of the fifth order. A good agreement was achieved between the numerical and experimental results for both the conventional and tar collectors, indicating the feasibility of employing the theoretical model in the design of flat plate solar collectors. The results also showed that the conventional collector is more efficient than the tar type during most of the daylight, but the tar collector had the added advantage of better conservation of energy in late afternoon and evening

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...

Theoretical investigation of performance of armchair graphene nanoribbon field effect transistors

Science.gov (United States)

Hur, Ji-Hyun; Kim, Deok-Kee

2018-05-01

In this paper, we theoretically investigate the highest possible expected performance for graphene nanoribbon field effect transistors (GNRFETs) for a wide range of operation voltages and device structure parameters, such as the width of the graphene nanoribbon and gate length. We formulated a self-consistent, non-equilibrium Green’s function method in conjunction with the Poisson equation and modeled the operation of nanometer sized GNRFETs, of which GNR channels have finite bandgaps so that the GNRFET can operate as a switch. We propose a metric for competing with the current silicon CMOS high performance or low power devices and explain that this can vary greatly depending on the GNRFET structure parameters.

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.

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

Parametric study of closed wet cooling tower thermal performance

Science.gov (United States)

Qasim, S. M.; Hayder, M. J.

2017-08-01

The present study involves experimental and theoretical analysis to evaluate the thermal performance of modified Closed Wet Cooling Tower (CWCT). The experimental study includes: design, manufacture and testing prototype of a modified counter flow forced draft CWCT. The modification based on addition packing to the conventional CWCT. A series of experiments was carried out at different operational parameters. In view of energy analysis, the thermal performance parameters of the tower are: cooling range, tower approach, cooling capacity, thermal efficiency, heat and mass transfer coefficients. The theoretical study included develops Artificial Neural Network (ANN) models to predicting various thermal performance parameters of the tower. Utilizing experimental data for training and testing, the models simulated by multi-layer back propagation algorithm for varying all operational parameters stated in experimental test.

Paradigms of Communication in Performance and Dance Studies

OpenAIRE

Popa Blanariu, Nicoleta

2015-01-01

In her article "Paradigms of Communication in Performance and Dance Studies" Nicoleta Popa Blanariu approaches from an interdisciplinary perspective the measure in which performing arts (theater, music, ballet, Indian classical dance, folk dance, etc.), as well as ritual performance constitute a corpus that may be analysed by means of theoretical and conceptual tools in communication studies and semiotics. Popa Blanariu analyses the relation between signification and communication in performi...

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)

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

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

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

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.

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

Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium

International Nuclear Information System (INIS)

Guo, Lei; Zhu, Shanhong; Zhang, Shengtao; He, Qiao; Li, Weihua

2014-01-01

Highlights: • Three triazole derivatives as corrosion inhibitors were theoretically investigated. • Quantum chemical calculations and Monte Carlo simulations were performed. • Quantitative structure activity relationship (QSAR) approach has been used. • Theoretical conclusions are validated by the consistency with experimental findings. - Abstract: Corrosion inhibitive performance of 4-chloro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (CATM), 4-fluoro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (FATM), and 3,4-dichloro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (DATM) during the acidic corrosion of mild steel surface was investigated using density functional theory (DFT). Quantum chemical parameters such as the highest occupied molecular orbital energy (E HOMO ), the lowest unoccupied molecular orbital energy (E LUMO ), energy gap (ΔE), Mulliken charges, hardness (ξ), dipole moment (μ), and the fraction of electrons transferred (ΔN), were calculated. Quantitative structure activity relationship (QSAR) approach has been used, and a composite index of above-mentioned descriptors was performed to characterize the inhibition performance of the studied molecules. Furthermore, Monte Carlo simulation studies were applied to search for the best configurational space of iron/triazole derivative system

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

A theoretical assessment of the empirical literature on the impact of multinationality on performance

NARCIS (Netherlands)

Hennart, J.M.A.

2011-01-01

I assess the theoretical basis for the existence of a relationship between the size of a firm's foreign footprint (its multinationality) and its performance. I argue that multinationality results from a firm's choice between coordinating internally the stages of its value chain and letting them be

Traversing New Theoretical Frames for Intercultural Education: Gender, Intersectionality, Performativity

Science.gov (United States)

Gregoriou, Zelia

2013-01-01

This paper attempts to renegotiate the conceptual and political borders of intercultural education by importing ways of thinking, concepts, aporias and questions relevant to a gendered study of intercultural interactions from theoretical terrains outside the disciplinary borders and discursive limits of intercultural education. A number of…

Operations and maintenance performance in oil and gas production assets. Theoretical architecture and capital value theory in perspective

Energy Technology Data Exchange (ETDEWEB)

Liyanage, Jayantha P.

2003-07-01

In response to growing demands from the Norwegian oil and gas industry, a joint industry project on the development and implementation of operations and maintenance performance indicators for the petroleum industry was initiated by the Center for Asset and Maintenance Management of Stavanger University College, Norway, in 1999. The project consortium composed of BP, Shell, Philips, Statoil, NorskHydro, Norwegian Petroleum Directorate, PricewaterhouseCoopers, Andersen Consulting, DNV, Industrial and Financial Systems (IFS), ADB Systems AS, DNV, RC Consultants and Tieto Enator. While the project was managed effectively to serve the expectations of member organizations, its boundaries were predefined by various conditions within organizational environments leaving a substantial space unexplored. Hence, the width and the breadth of operations and maintenance performance captured by the project were largely limited. This called for an independent research study to explore the phenomenon with a more broader or holistic perspective. Notably thus, while the project was devoted to a down-to-earth component of the exercise, i.e. to develop performance indicators, the exploratory research study was launched alongside to bring a theoretical or a philosophical insight. The study was conducted during 2000-2002 with collaboration of 14 organizations within the Norwegian continental shelf. The population included oil and gas producers regulatory and verification bodies and third parties. The study identified the bulk of problems that the entire problem domain constitute of within operations and maintenance performance. They were classified into some theoretical forms, and the study concentrated on, what I term, technical alienation, i.e. lack of descriptive performance models to guide meaningful assessment and management of operations and maintenance performance. The choice to shed some light in this endeavor was based on the relevance to SDV project, emerging managerial interest

Operations and maintenance performance in oil and gas production assets. Theoretical architecture and capital value theory in perspective

International Nuclear Information System (INIS)

Liyanage, Jayantha P.

2003-01-01

In response to growing demands from the Norwegian oil and gas industry, a joint industry project on the development and implementation of operations and maintenance performance indicators for the petroleum industry was initiated by the Center for Asset and Maintenance Management of Stavanger University College, Norway, in 1999. The project consortium composed of BP, Shell, Philips, Statoil, NorskHydro, Norwegian Petroleum Directorate, PricewaterhouseCoopers, Andersen Consulting, DNV, Industrial and Financial Systems (IFS), ADB Systems AS, DNV, RC Consultants and Tieto Enator. While the project was managed effectively to serve the expectations of member organizations, its boundaries were predefined by various conditions within organizational environments leaving a substantial space unexplored. Hence, the width and the breadth of operations and maintenance performance captured by the project were largely limited. This called for an independent research study to explore the phenomenon with a more broader or holistic perspective. Notably thus, while the project was devoted to a down-to-earth component of the exercise, i.e. to develop performance indicators, the exploratory research study was launched alongside to bring a theoretical or a philosophical insight. The study was conducted during 2000-2002 with collaboration of 14 organizations within the Norwegian continental shelf. The population included oil and gas producers regulatory and verification bodies and third parties. The study identified the bulk of problems that the entire problem domain constitute of within operations and maintenance performance. They were classified into some theoretical forms, and the study concentrated on, what I term, technical alienation, i.e. lack of descriptive performance models to guide meaningful assessment and management of operations and maintenance performance. The choice to shed some light in this endeavor was based on the relevance to SDV project, emerging managerial interest

Assessing a Theoretical Model on EFL College Students

Science.gov (United States)

Chang, Yu-Ping

2011-01-01

This study aimed to (1) integrate relevant language learning models and theories, (2) construct a theoretical model of college students' English learning performance, and (3) assess the model fit between empirically observed data and the theoretical model proposed by the researchers of this study. Subjects of this study were 1,129 Taiwanese EFL…

Theoretical and Experimental Research Performed on the Tesla Turbine - Part I

Directory of Open Access Journals (Sweden)

Dorian Nedelcu

2015-09-01

Full Text Available The paper presents the theoretical and experimental research performed on a Tesla turbine driven by compressed air and designed to equip a teaching laboratory [1], [2]. It introduces the operating principle of the Tesla turbine, which was invented by engineer Nikola Tesla, a turbine which uses discs instead of blades, mounted on a shaft at a small distance between them. The turbine geometry, results from stress and flow calculations performed on the turbine rotor and assembly, using the Simulation modules and SolidWorks Flow Simulation program are presented. After designing the turbine, it becomes the subject of experimental research to determine the curve of the speed depending on the pressure. Also, the experimental research focuses on the behaviour of the turbine from a dynamic point of view [3].

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

Hierarchical representations of the five-factor model of personality in predicting job performance: integrating three organizing frameworks with two theoretical perspectives.

Science.gov (United States)

Judge, Timothy A; Rodell, Jessica B; Klinger, Ryan L; Simon, Lauren S; Crawford, Eean R

2013-11-01

Integrating 2 theoretical perspectives on predictor-criterion relationships, the present study developed and tested a hierarchical framework in which each five-factor model (FFM) personality trait comprises 2 DeYoung, Quilty, and Peterson (2007) facets, which in turn comprise 6 Costa and McCrae (1992) NEO facets. Both theoretical perspectives-the bandwidth-fidelity dilemma and construct correspondence-suggest that lower order traits would better predict facets of job performance (task performance and contextual performance). They differ, however, as to the relative merits of broad and narrow traits in predicting a broad criterion (overall job performance). We first meta-analyzed the relationship of the 30 NEO facets to overall job performance and its facets. Overall, 1,176 correlations from 410 independent samples (combined N = 406,029) were coded and meta-analyzed. We then formed the 10 DeYoung et al. facets from the NEO facets, and 5 broad traits from those facets. Overall, results provided support for the 6-2-1 framework in general and the importance of the NEO facets in particular. (c) 2013 APA, all rights reserved.

The structure, vibrational spectra and nonlinear optical properties of the L-lysine × tartaric acid complex—Theoretical studies

Science.gov (United States)

Drozd, M.; Marchewka, M. K.

2006-05-01

The room temperature X-ray studies of L-lysine × tartaric acid complex are not unambiguous. The disorder of three atoms of carbon in L-lysine molecule is observed. These X-ray studies are ambiguous. The theoretical geometry study performed by DFT methods explain the most doubts which are connected with crystallographic measurements. The theoretical vibrational frequencies and potential energy distribution (PED) of L-lysine × tartaric acid were calculated by B3LYP method. The calculated frequencies were compared with experimental measured IR spectra. The complete assignment of the bands has been made on the basis of the calculated PED. The restricted Hartee-Fock (RHF) methods were used for calculation of the hyperpolarizability for investigated compound. The theoretical results are compared with experimental value of β.

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

Game theoretic approaches for spectrum redistribution

CERN Document Server

Wu, Fan

2014-01-01

This brief examines issues of spectrum allocation for the limited resources of radio spectrum. It uses a game-theoretic perspective, in which the nodes in the wireless network are rational and always pursue their own objectives. It provides a systematic study of the approaches that can guarantee the system's convergence at an equilibrium state, in which the system performance is optimal or sub-optimal. The author provides a short tutorial on game theory, explains game-theoretic channel allocation in clique and in multi-hop wireless networks and explores challenges in designing game-theoretic m

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

Exploratory experimental and theoretical studies of cyclone gasification of wood powder

Energy Technology Data Exchange (ETDEWEB)

Fredriksson, Christian

1999-11-01

This thesis describes an exploratory experimental and theoretical study of gasification of wood powder in a cyclone gasifier. The generated gas could be used to operate a gas turbine in a combined cycle power plant. The objective has been to develop the understanding of cyclone gasification by experimental studies of the performance of a cyclone designed in principle as a separation cyclone and by comparisons between the experimental results and theoretical predictions. The experiments were carried out with commercial Swedish wood powder fuels, injected with air or steam/air mixture through two diametrically opposite tangential inlets and gasified at atmospheric pressure in cyclones of two different configurations with a volume of about 0.034 m{sup 3}. The studies show that stable gasification of this fuel can be obtained for a specific fuel feeding rate of about 5 MW/m{sup 3} cyclone volume for equivalence ratios above 0.15 and that the equivalence ratio had to be kept below about 0.4 in order to avoid material temperatures above 950 deg C. A cyclone with a short outlet pipe, designed as a conventional separation cyclone was found to give lower char conversion than a modified cyclone with a long outlet pipe. The heating value of the gas was found to be approximately 4.5 MJ/kg. The dust load in the product gas was measured to between 1000 and 2500 mg/Nm{sup 3}. It was possible to separate at least 40-60% of the potassium and 60-90% of the sodium supplied with the wood. The alkali that left the cyclone with the product gas appear to be in solid or melted phase in the unseparated char particles and consequently not vaporised during gasification. As the K and Na were assumed to remain within the particles during gasification, it was concluded that to reduce the amount of alkali metals in the product gas it would be necessary to improve the particle separation efficiency. The results of the theoretical modelling, using the existing models in the commercial software CFX

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 ...

Theoretical study of the reaction kinetics of atomic bromine with tetrahydropyran

KAUST Repository

Giri, Binod; Lo, John M H; Roscoe, John M.; Alquaity, Awad; Farooq, Aamir

2015-01-01

A detailed theoretical analysis of the reaction of atomic bromine with tetrahydropyran (THP, C5H10O) was performed using several ab initio methods and statistical rate theory calculations. Initial geometries of all species involved in the potential

Theoretical study on the rectifying performance of organoimido derivatives of hexamolybdates.

Science.gov (United States)

Wen, Shizheng; Yang, Guochun; Yan, Likai; Li, Haibin; Su, Zhongmin

2013-02-25

We design a new type of molecular diode, based on the organoimido derivatives of hexamolybdates, by exploring the rectifying performances using density functional theory combined with the non-equilibrium Green's function. Asymmetric current-voltage characteristics were obtained for the models with an unexpected large rectification ratio. The rectifying behavior can be understood by the asymmetrical shift of the transmission peak observed under different polarities. It is interesting to find that the preferred electron-transport direction in our studied system is different from that of the organic D-bridge-A system. The results show that the studied organic-inorganic hybrid systems have an intrinsically robust rectifying ratio, which should be taken into consideration in the design of the molecular diodes. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical performance of cross-wind axis turbines with results for a catenary vertical axis configuration

Science.gov (United States)

Muraca, R. J.; Stephens, M. V.; Dagenhart, J. R.

1975-01-01

A general analysis capable of predicting performance characteristics of cross-wind axis turbines was developed, including the effects of airfoil geometry, support struts, blade aspect ratio, windmill solidity, blade interference and curved flow. The results were compared with available wind tunnel results for a catenary blade shape. A theoretical performance curve for an aerodynamically efficient straight blade configuration was also presented. In addition, a linearized analytical solution applicable for straight configurations was developed. A listing of the computer program developed for numerical solutions of the general performance equations is included in the appendix.

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.

THE NECESSITY OF APPROACHING THE ENTERPRISE PERFORMANCE CONCEPT THROUGH A THEORETICAL FUNDAMENTAL SYSTEM

Directory of Open Access Journals (Sweden)

DEAC VERONICA

2017-10-01

Full Text Available The purpose of this paper is to justify the necessity of building of a theoretical-fundamental system to define and delimitate the integrated notions applicable to the concept of enterprise performance. Standing as a fundamental research, the present paper argues and shows that the literature in this field and the applied environment, as well, require a more clearer segregation, respectively an increase of specificity of the concept "enterprise performance" considering that it is not unanimously defined, on one hand, and, especially, due to the fact that it represents a key concept widely used, which, ultimately, has to be measured in order to be helpful, on the other hand. Moreover, the present paper would be useful to scholars working in the field of firm performance who are willing to understand this concept and to develop the future research referring to enterprise performance measurement.

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

Experimental and theoretical studies of near-ground acoustic radiation propagation in the atmosphere

Science.gov (United States)

Belov, Vladimir V.; Burkatovskaya, Yuliya B.; Krasnenko, Nikolai P.; Rakov, Aleksandr S.; Rakov, Denis S.; Shamanaeva, Liudmila G.

2017-11-01

Results of experimental and theoretical studies of the process of near-ground propagation of monochromatic acoustic radiation on atmospheric paths from a source to a receiver taking into account the contribution of multiple scattering on fluctuations of atmospheric temperature and wind velocity, refraction of sound on the wind velocity and temperature gradients, and its reflection by the underlying surface for different models of the atmosphere depending the sound frequency, coefficient of reflection from the underlying surface, propagation distance, and source and receiver altitudes are presented. Calculations were performed by the Monte Carlo method using the local estimation algorithm by the computer program developed by the authors. Results of experimental investigations under controllable conditions are compared with theoretical estimates and results of analytical calculations for the Delany-Bazley impedance model. Satisfactory agreement of the data obtained confirms the correctness of the suggested computer program.

Theoretical evaluation of thermal and energy performance of tropical green roofs

International Nuclear Information System (INIS)

Tsang, S.W.; Jim, C.Y.

2011-01-01

The thermal and energy efficiency of tropical green roofs is assessed by a theoretical model to clarify the contribution of underlying factors. The suitability of 1400 high-rise public housing blocks in Hong Kong for rooftop greening was assessed by remote sensing images. Weather and microclimatic-soil monitoring data of an experimental green roof provided the basis for computations. Roof greening prevented a huge amount of solar energy at 43.9 TJ in one summer from penetrating the buildings to bring significant energy saving. Thermal performance of humid-tropical green roofs, with greater latent heat dissipation, is twice more effective than the temperate ones. The energy balance model shows that solar energy absorption by bare and green roofs depends on shortwave rather than longwave radiation. Heat flux into a building indicates a one-day time lag after a sunshine day. With restricted evapotranspiration, bare roofs have more sensible heat and heat storage than green roofs. The bare roof albedo of 0.15, comparing with 0.30 of green roof, renders 75% higher heat storage. Small increase in convection coefficient from 12 to 16 could amplify 24% and 45% of latent heat dissipation respectively for bare and green roofs. Doubling the soil water availability could halve the heat storage of green roofs. -- Highlights: → We developed a theoretical model to calculate the thermal performance of tropical green roofs. → Bare roofs have more sensible heat and heat storage than green roofs. → Latent heat dissipation of tropical green roofs is twice that of temperate counterparts. → Heat flux through the roof into a building demonstrates a one-day time lag after a long sunshine day. → Green roofs can block 43.9 TJ of solar energy penetration into public housing buildings in one summer.

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.

CONTENT ANALYSIS, DISCOURSE ANALYSIS, AND CONVERSATION ANALYSIS: PRELIMINARY STUDY ON CONCEPTUAL AND THEORETICAL METHODOLOGICAL DIFFERENCES

Directory of Open Access Journals (Sweden)

Anderson Tiago Peixoto Gonçalves

2016-08-01

Full Text Available This theoretical essay aims to reflect on three models of text interpretation used in qualitative research, which is often confused in its concepts and methodologies (Content Analysis, Discourse Analysis, and Conversation Analysis. After the presentation of the concepts, the essay proposes a preliminary discussion on conceptual and theoretical methodological differences perceived between them. A review of the literature was performed to support the conceptual and theoretical methodological discussion. It could be verified that the models have differences related to the type of strategy used in the treatment of texts, the type of approach, and the appropriate theoretical position.

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.

Experimental and theoretical studies of the effects of nonuniformities in equilibrium MHD generators

International Nuclear Information System (INIS)

Rosenbaum, M.; Shamma, S.E.; Louis, J.F.

1980-01-01

An experimental study of the effects of thermal and velocity nonuniformities is performed in an equilibrium plasma for a range of Hall parameters. An electrodeless MHD disk generator with radial flow is chosen as the ideal geometry for these experiments. By introducing equally spaced cold blades in the flow, it is possible to create well defined two-dimensional wake nonuniformities with strong variations of the plasma properties in the direction normal to the magnetic field and the flow. This type of nonuniformity is predicted to provide the strongest reduction of Hall coefficient and effective conductivity for high values of Hall parameter. This degradation is controlled by both the level of nonuniformities and the value of the ideal Hall parameter. The former is dependent upon the number of blades (root mean square deviation of the conductivity), and the latter is dependent upon the values of the magnetic field intensities. The results provide basic quantitative information about the effects of conductivity and velocity nonuniformities on the performance of equilibrium MHD generators over a wide range of Hall coefficients, between 2 and 7. Reduction formulae are established between the effective and ideal Hall parameters for different levels of nonuniformities intensities. Theoretical predictions are derived from a detailed two-dimensional electrodynamic analysis and a simplified engineering model based on a generalization of Rosa's layer model. These experiments validate the analytical studies and support the use of the theoretical layer models in describing the effect of boundary layers on the performance of linear generators

Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells.

Science.gov (United States)

Kuklja, M M; Kotomin, E A; Merkle, R; Mastrikov, Yu A; Maier, J

2013-04-21

Solid oxide fuel cells (SOFC) are under intensive investigation since the 1980's as these devices open the way for ecologically clean direct conversion of the chemical energy into electricity, avoiding the efficiency limitation by Carnot's cycle for thermochemical conversion. However, the practical development of SOFC faces a number of unresolved fundamental problems, in particular concerning the kinetics of the electrode reactions, especially oxygen reduction reaction. We review recent experimental and theoretical achievements in the current understanding of the cathode performance by exploring and comparing mostly three materials: (La,Sr)MnO3 (LSM), (La,Sr)(Co,Fe)O3 (LSCF) and (Ba,Sr)(Co,Fe)O3 (BSCF). Special attention is paid to a critical evaluation of advantages and disadvantages of BSCF, which shows the best cathode kinetics known so far for oxides. We demonstrate that it is the combined experimental and theoretical analysis of all major elementary steps of the oxygen reduction reaction which allows us to predict the rate determining steps for a given material under specific operational conditions and thus control and improve SOFC performance.

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.

Theoretical studies of turbulence and anomalous transport in toroidal confinement devices

International Nuclear Information System (INIS)

Terry, P.W.

1990-01-01

The research performed under this grant during the current year has focused on key issues with respect to turbulence and transport in toroidal confinement devices. This work includes theoretical and computational studies of electron thermal confinement which have concentrated on the role of sheared poloidal flow in suppressing turbulence and transport, trapped ion convective cell turbulence and microtearing turbulence; analytical studies of anomalous particle transport and pinch mechanisms, and comparison with experimental measurement; development of the theory of self-consistent radial transport of field-aligned momentum in the tokamak and RFP; and work on other topics (ion temperature gradient driven turbulence, RFP fluctuation theory, coherent structures). Progress and publications in these areas are briefly summarized in this report. 20 refs

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)

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...

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.

Theoretical and empirical bases for dialect-neutral language assessment: contributions from theoretical and applied linguistics to communication disorders.

Science.gov (United States)

Pearson, Barbara Zurer

2004-02-01

Three avenues of theoretical research provide insights for discovering abstract properties of language that are subject to disorder and amenable to assessment: (1) the study of universal grammar and its acquisition; (2) descriptions of African American English (AAE) Syntax, Semantics, and Phonology within theoretical linguistics; and (3) the study of specific language impairment (SLI) cross-linguistically. Abstract linguistic concepts were translated into a set of assessment protocols that were used to establish normative data on language acquisition (developmental milestones) in typically developing AAE children ages 4 to 9 years. Testing AAE-speaking language impaired (LI) children and both typically developing (TD) and LI Mainstream American English (MAE)-learning children on these same measures provided the data to select assessments for which (1) TD MAE and AAE children performed the same, and (2) TD performance was reliably different from LI performance in both dialect groups.

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.

An analytical and experimental study of performance on jatropha biodiesel engine

Directory of Open Access Journals (Sweden)

Ganapathy Thirunavukkarasu

2009-01-01

Full Text Available Biodiesel plays a major role as one of the alternative fuel options in direct injection diesel engines for more than a decade. Though many feed stocks are employed for making biodiesel worldwide, biodiesel derived from domestically available non-edible feed stocks such as Jatropha curcas L. is the most promising alternative engine fuel option especially in developing countries. Since experimental analysis of the engine is pricey as well as more time consuming and laborious, a theoretical thermodynamic model is necessary to analyze the performance characteristics of jatropha biodiesel fueled diesel engine. There were many experimental studies of jatropha biodiesel fueled diesel engine reported in the literature, yet theoretical study of this biodiesel run diesel engine is scarce. This work presents a theoretical thermodynamic study of single cylinder four stroke direct injection diesel engine fueled with biodiesel derived from jatropha oil. The two zone thermodynamic model developed in the present study computes the in-cylinder pressure and temperature histories in addition to various performance parameters. The results of the model are validated with experimental values for a reasonable agreement. The variation of cylinder pressure with crank angle for various models are also compared and presented. The effects of injection timing, relative air fuel ratio and compression ratio on the engine performance characteristics for diesel and jatropha biodiesel fuels are then investigated and presented in the paper.

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.

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.

Theoretical performance of serrated external occulters for solar coronagraphy. Application to ASPIICS

Science.gov (United States)

Rougeot, R.; Aime, C.

2018-04-01

Context. This study is made in the context of the future solar coronagraph ASPIICS of the ESA formation-flying mission Proba-3. Aims: In the context of solar coronagraphy, we provide a comparative study of the theoretical performance of serrated (or toothed) external occulters by varying the number and size of the teeth, which we compare to the sharp-edged and apodized disks. The tooth height is small (a few centimeters), to avoid hindering the observation of the solar corona near the limb. We first analyze the diffraction pattern produced by such occulters. In a second step, we compute the umbra profile by integration over the Sun. Methods: We explored a few methods to compute the diffraction pattern. Two of them were implemented. The first is based on 2D fast Fourier transformation (FFT) routines and a multiplication by the Fresnel filter of the form exp(-iπλzu2). Simple rules were derived and discussed to set the sampling conditions. The Maggi-Rubinowicz representation is then proposed as an alternative method, and is proven to be very efficient for this study. Results: Serrated occulters tend to create a two-level intensity pattern, the inner being the darker, which perfectly matches a previously reported geometrical prediction. The diffraction in this central region is lower by two to four orders of magnitude when compared to the sharp-edged disk. The achieved umbra level at the center ranges from 10-4 to below 10-7, depending on the geometry of the teeth. Conclusions: Our study shows that serrated occulters can achieve a high rejection and can almost reach the performance of the apodized disk when very many teeth are used. We prove that shaped occulters must be preferred to simple disks in solar and stellar coronagraphy.

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)

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.

Solving theoretical and empirical conundrums in international strategy research by matching foreign entry mode choices and performance

NARCIS (Netherlands)

Martin, Xavier

2013-01-01

Several theoretical and empirical developments in the literature on foreign entry mode and performance, and on (international) strategy more generally, were influenced or prefigured by Brouthers’ (2002) JIBS Decade Award winning paper. Regarding theory, Brouthers is an archetype of the integration

Theoretical studies of Pt-Ti nanoparticles for potential use as PEMFC electrocatalysts.

Science.gov (United States)

Jennings, Paul C; Pollet, Bruno G; Johnston, Roy L

2012-03-07

A theoretical investigation is presented of alloying platinum with titanium to form binary Pt-Ti nanoalloys as an alternative to the expensive pure platinum catalysts commonly used for Proton Exchange Membrane Fuel Cell cathode electrocatalysts. Density Functional Theory calculations are performed to investigate compositional effects on structural properties as well as Oxygen Reduction Reaction kinetics and poisoning effects. High symmetry A(32)-B(6) clusters are studied to investigate structural properties. From these structures binding energies of hydroxyl and carbon monoxide are studied on a range of sites on the surface of the clusters. Promising results are obtained suggesting that the bimetallic Pt-Ti nanoalloys may exhibit enhanced properties compared to pure platinum catalysts.

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.

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.

Theoretical study on dynamical planar-chirality switching in checkerboard-like metasurfaces

Directory of Open Access Journals (Sweden)

Urade Yoshiro

2017-01-01

Full Text Available In this paper, we show that the handedness of a planar chiral checkerboard-like metasurface can be dynamically switched by modulating the local sheet impedance of the metasurface structure. We propose a metasurface design to realize the handedness switching and theoretically analyze its electromagnetic characteristic based on Babinet’s principle. Numerical simulations of the proposed metasurface are performed to validate the theoretical analysis. It is demonstrated that the polarity of asymmetric transmission for circularly polarized waves, which is determined by the planar chirality of the metasurface, is inverted by switching the sheet impedance at the interconnection points of the checkerboard-like structure. The physical origin of the asymmetric transmission is also discussed in terms of the surface current and charge distributions on the metasurface.

Exploring SiSn as a performance enhancing semiconductor: A theoretical and experimental approach

KAUST Repository

Hussain, Aftab M.; Singh, Nirpendra; Fahad, Hossain M.; Rader, Kelly; Schwingenschlö gl, Udo; Hussain, Muhammad Mustafa

2014-01-01

We present a novel semiconducting alloy, silicon-tin (SiSn), as channel material for complementary metal oxide semiconductor (CMOS) circuit applications. The material has been studied theoretically using first principles analysis as well

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)

Experimental and theoretical studies of a pyrazole-thiazolidin-2,4-di-one hybrid

Science.gov (United States)

Mushtaque, Md.; Avecilla, Fernando; Haque, Ashanul; Perwez, Ahmad; Khan, Md. Shahzad; Rizvi, M. Moshahid Alam

2017-08-01

The present work describes synthesis, characterization and biological evaluations of a hybrid compound 10 composed of two intriguing scaffolds pyrazole and thiazolidin-2,4-di-one. The title compound was obtained via multi-step reaction and characterized by a number of techniques (viz. IR, UV-Visible, 1H-NMR, 13C-NMR and MS) including X-ray crystallography. The structural and photophysical data of compound 10 were well supported by theoretical calculations performed at density functional (DFT) level. In-vitro anticancer studies on different human cancer cell lines indicated moderate to low activity of the compounds. The molecular target of the compound was predicted through in-silico studies. Finding of the studies are presented herein.

Uncovering curvilinear relationships between conscientiousness and job performance: how theoretically appropriate measurement makes an empirical difference.

Science.gov (United States)

Carter, Nathan T; Dalal, Dev K; Boyce, Anthony S; O'Connell, Matthew S; Kung, Mei-Chuan; Delgado, Kristin M

2014-07-01

The personality trait of conscientiousness has seen considerable attention from applied psychologists due to its efficacy for predicting job performance across performance dimensions and occupations. However, recent theoretical and empirical developments have questioned the assumption that more conscientiousness always results in better job performance, suggesting a curvilinear link between the 2. Despite these developments, the results of studies directly testing the idea have been mixed. Here, we propose this link has been obscured by another pervasive assumption known as the dominance model of measurement: that higher scores on traditional personality measures always indicate higher levels of conscientiousness. Recent research suggests dominance models show inferior fit to personality test scores as compared to ideal point models that allow for curvilinear relationships between traits and scores. Using data from 2 different samples of job incumbents, we show the rank-order changes that result from using an ideal point model expose a curvilinear link between conscientiousness and job performance 100% of the time, whereas results using dominance models show mixed results, similar to the current state of the literature. Finally, with an independent cross-validation sample, we show that selection based on predicted performance using ideal point scores results in more favorable objective hiring outcomes. Implications for practice and future research are discussed.

A Theoretical Framework for Association Studies in F2 Family Pools Using Allele Frequencies from Genotyping-By-Sequencing

DEFF Research Database (Denmark)

Janss, Luc L; Ashraf, Bilal H; Greve-Pedersen, Morten

a sequencing approach to obtain Single Nucleotide Polymorphisms (SNPs) frequencies is considered here. In this work we develop the theoretical framework to perform association studies using allele frequencies from such F2 family pools. We show that expected allele frequencies in the F2 families will have...

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.

Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations

International Nuclear Information System (INIS)

Pan, Wenxiao; Zhang, Dongju; Zhan, Jinhua

2011-01-01

Highlights: → We study the inclusion mechanism of TCDD with β-CD by theoretical methods. → Clearly, the formation of inclusion complex is an energetically driven process. → The inclusion complex can be detected by IR and Raman techniques. → The results imply that β-CD may be used as a host molecule to enrich TCDD molecules. - Abstract: The rapid enrichment and detection of trace polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are currently challenging issues in the field of environmental science. In this paper, by performing quantum chemistry (QM) calculations and molecular dynamics (MD) simulations, we studied the inclusion complexation of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), a representative PCDD molecule, with β-cyclodextrin (β-CD), one of the widely used compounds in supramolecular chemistry. The calculated results reveal that the stable inclusion complex can be formed in both the gas phase and solvent, which proposes that β-CD may serve as a potential substrate enriching TCDD. The calculated vibrational spectra indicate that the infrared (IR) and Raman spectroscopy may be suitable for the detection of β-CD-modified TCDD. The present theoretical results may be informative to environmental scientists who are devoting themselves to developing effective methods for detection and treatment of POPs.

Theoretical studies on the catalytic oxidation of carbon monoxide on nickel clusters

Energy Technology Data Exchange (ETDEWEB)

Srivastava, A.K.; Kojima, I.; Miyazaki, E.

1986-01-01

Complete neglect of differential overlap (CNDO) molecular orbital calculations using the method of Anno and Sakai for the evaluation of the valence orbital ionization potential (VOIP) were performed with the aim of studying the oxidation of carbon monoxide on nickel clusters. A cluster surface was assumed to be preadsorbed with oxygen and the variation of various bond energies with the approach of a carbon monoxide molecule was studied for different models. Various possibilities for the reaction path are discussed in the light of the theoretical findings and it is suggested that at a low coverage of oxygen the reaction may follow a Langmuir-Hinshelwood path, whereas at a high coverage, an Eley-Rideal path might be more probable. 55 references, 13 figures.

Developing a theoretical model to investigate thermal performance of a thin membrane heat-pipe solar collector

International Nuclear Information System (INIS)

Riffat, S.B.; Zhao, X.; Doherty, P.S.

2005-01-01

A thin membrane heat-pipe solar collector was designed and constructed to allow heat from solar radiation to be collected at a relatively high efficiency while keeping the capital cost low. A theoretical model incorporating a set of heat balance equations was developed to analyse heat transfer processes occurring in separate regions of the collector, i.e., the top cover, absorber and condenser/manifold areas, and examine their relationship. The thermal performance of the collector was investigated using the theoretical model. The modelling predictions were validated using the experimental data from a referred source. The test efficiency was found to be in the range 40-70%, which is a bitter lower than the values predicted by modelling. The factors influencing these results were investigated

Computability, complexity, and languages fundamentals of theoretical computer science

CERN Document Server

Davis, Martin D; Rheinboldt, Werner

1983-01-01

Computability, Complexity, and Languages: Fundamentals of Theoretical Computer Science provides an introduction to the various aspects of theoretical computer science. Theoretical computer science is the mathematical study of models of computation. This text is composed of five parts encompassing 17 chapters, and begins with an introduction to the use of proofs in mathematics and the development of computability theory in the context of an extremely simple abstract programming language. The succeeding parts demonstrate the performance of abstract programming language using a macro expa

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.

A set-theoretic model reference adaptive control architecture for disturbance rejection and uncertainty suppression with strict performance guarantees

Science.gov (United States)

Arabi, Ehsan; Gruenwald, Benjamin C.; Yucelen, Tansel; Nguyen, Nhan T.

2018-05-01

Research in adaptive control algorithms for safety-critical applications is primarily motivated by the fact that these algorithms have the capability to suppress the effects of adverse conditions resulting from exogenous disturbances, imperfect dynamical system modelling, degraded modes of operation, and changes in system dynamics. Although government and industry agree on the potential of these algorithms in providing safety and reducing vehicle development costs, a major issue is the inability to achieve a-priori, user-defined performance guarantees with adaptive control algorithms. In this paper, a new model reference adaptive control architecture for uncertain dynamical systems is presented to address disturbance rejection and uncertainty suppression. The proposed framework is predicated on a set-theoretic adaptive controller construction using generalised restricted potential functions.The key feature of this framework allows the system error bound between the state of an uncertain dynamical system and the state of a reference model, which captures a desired closed-loop system performance, to be less than a-priori, user-defined worst-case performance bound, and hence, it has the capability to enforce strict performance guarantees. Examples are provided to demonstrate the efficacy of the proposed set-theoretic model reference adaptive control architecture.

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

Exploring SiSn as a performance enhancing semiconductor: A theoretical and experimental approach

KAUST Repository

Hussain, Aftab M.

2014-12-14

We present a novel semiconducting alloy, silicon-tin (SiSn), as channel material for complementary metal oxide semiconductor (CMOS) circuit applications. The material has been studied theoretically using first principles analysis as well as experimentally by fabricating MOSFETs. Our study suggests that the alloy offers interesting possibilities in the realm of silicon band gap tuning. We have explored diffusion of tin (Sn) into the industry\\'s most widely used substrate, silicon (100), as it is the most cost effective, scalable and CMOS compatible way of obtaining SiSn. Our theoretical model predicts a higher mobility for p-channel SiSn MOSFETs, due to a lower effective mass of the holes, which has been experimentally validated using the fabricated MOSFETs. We report an increase of 13.6% in the average field effect hole mobility for SiSn devices compared to silicon control devices.

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.

Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate

Science.gov (United States)

Çırak, Çağrı; Demir, Selçuk; Ucun, Fatih; Çubuk, Osman

2011-08-01

Experimental and theoretical vibrational spectra of β-2-aminopyridinium dihydrogenphosphate (β-2APDP) have been investigated. The FT-IR spectrum of β-2APDP was recorded in the region 4000-400 cm -1. The optimized molecular structure and theoretical vibrational frequencies of β-2APDP have been investigated using ab initio Hartree-Fock (HF) and density functional B3LYP method with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths and bond angles) and theoretical frequencies have been compared with the corresponding experimental data and it is found that they agree well with each other. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Furthermore, the used scale factors were obtained from the ratio of the frequency values of the strongest peaks in the experimental and theoretical IR spectra. From the results it was concluded that the B3LYP method is superior to the HF method for the vibrational frequencies.

Sampling from a system-theoretic viewpoint

NARCIS (Netherlands)

Meinsma, Gjerrit; Mirkin, Leonid

2009-01-01

This paper studies a system-theoretic approach to the problem of reconstructing an analog signal from its samples. The idea, borrowed from earlier treatments in the control literature, is to address the problem as a hybrid model-matching problem in which performance is measured by system norms. The

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

Effects of increased small-scale biomass combustion on local air quality - A theoretical dispersion modelling study

International Nuclear Information System (INIS)

Boman, C.

1997-01-01

The decided phasing out of nuclear power and the goal of reducing CO 2 emissions from fossil fuels causes a substantial estimated increase in the use of biomass fuels for energy production. Thus, a significant shift from small scale heating generated by electricity or fuel oil to biomass fuels is desirable. If a drastic deterioration of the local air quality is to be avoided, a reduction of today's emission limits is necessary. The objective of this report was therefore to describe the use of biomass fuels and small scale pellet fuel combustion, to make a theoretical study of the effects of increased pellets heating on the air quality in a residential area, and to discuss necessary emission limits for small biomass fuel plants. The general description is based on literature studies. In the theoretical study, several different dispersion model calculations were performed using the computer program Dispersion 1.1.0. The contents of tar and total hydrocarbons (THC) in the air were calculated for different scenarios with conversion from electricity to pellets and with different pellet plant performance. A sensitivity analysis was performed with additional variables and dispersion calculations according to an underlying statistical experimental design. The modeling and design computer program MODDE was used to facilitate design, evaluation and illustration of the calculated results. The results show that a substantial increase in the use of small scale pellets heating with worst calculated plant performance, will lead to a drastic increase of the content of hydrocarbons in the air. Thus, with best available performance, the content only increases marginally. Conversion from electricity to pellets, plant performance and time of year were the most influential variables. Also conversion from wood to pellets showed a significant effect, despite the small number of wood heated houses within the studied area. If a significant deterioration of the air quality is to be avoided

Theoretical study on the effect of operating conditions on performance of absorption refrigeration system

Energy Technology Data Exchange (ETDEWEB)

Kaynakli, Omer; Kilic, Muhsin [Uludag University, Faculty of Engineering and Architecture, Department of Mechanical Engineering, TR-16059, Bursa (Turkey)

2007-02-15

In this study, a detailed thermodynamic analysis of the water/lithium bromide absorption refrigeration cycle is performed. The influences of operating temperature and effectiveness of heat exchanger on the thermal loads of components, coefficients of performance (COP{sub c}, COP) and efficiency ratio ({eta}) are investigated. It is concluded that the COP{sub c} and COP values increase with increasing generator and evaporator temperatures but decrease with increasing condenser and absorber temperatures. The {eta} value varies with these temperatures. Also, the effects of solution and refrigerant heat exchangers on the performance, efficiency ratio of the system and fluid temperatures are compared. As a result, it is found that the solution heat exchanger (SHE) has more effect on the investigated parameters than the refrigerant heat exchanger (RHE). While the SHE increases the COP value up to a maximum 44%, the RHE has an effect of only 2.8%. (author)

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)

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.

Theoretical and experimental studies of runaway electrons in the TEXTOR tokamak

International Nuclear Information System (INIS)

Abdullaev, S.S.; Finken, K.H.; Wongrach, K.; Willi, O.

2016-01-01

Theoretical and experimental studies of runaway electrons in tokamaks and their mitigations, particularly the recent studies performed by a group of the Heinrich-Heine University Duesseldorf in collaboration with the Institute of Energy and Climate Research of the Research Centre (Forschungszentrum) of Juelich are reviewed. The main topics focus on (i) runaway generation mechanisms, (ii) runaway orbits in equilibrium plasma, (iii) transport in stochastic magnetic fields, (iv) diagnostics and investigations of transport of runaway electron and their losses in low density discharges (v) runaway electrons during plasma disruptions, and (vi) runaway mitigation methods. The development of runaway diagnostics enables the measurement of runaway electrons in both the centre and edge of the plasma. The diagnostics provide an absolute runaway energy resolved measurement, the radial decay length of runaway electrons and, the structure and dynamics of runaway electron beams. The new mechanism of runaway electron formation during plasma disruptions is discussed.

Theoretical and experimental studies of runaway electrons in the TEXTOR tokamak

Energy Technology Data Exchange (ETDEWEB)

Abdullaev, S.S.; Finken, K.H.; Wongrach, K.; Willi, O.

2016-07-01

Theoretical and experimental studies of runaway electrons in tokamaks and their mitigations, particularly the recent studies performed by a group of the Heinrich-Heine University Duesseldorf in collaboration with the Institute of Energy and Climate Research of the Research Centre (Forschungszentrum) of Juelich are reviewed. The main topics focus on (i) runaway generation mechanisms, (ii) runaway orbits in equilibrium plasma, (iii) transport in stochastic magnetic fields, (iv) diagnostics and investigations of transport of runaway electron and their losses in low density discharges (v) runaway electrons during plasma disruptions, and (vi) runaway mitigation methods. The development of runaway diagnostics enables the measurement of runaway electrons in both the centre and edge of the plasma. The diagnostics provide an absolute runaway energy resolved measurement, the radial decay length of runaway electrons and, the structure and dynamics of runaway electron beams. The new mechanism of runaway electron formation during plasma disruptions is discussed.

Determination of dimensions and theoretical evaluation of the performance of electron accelerator structures

International Nuclear Information System (INIS)

Fuhrmann, C.; Setrao, V.A.

1987-03-01

A method to calculate the dimensions of a constant gradient disk-loaded structure of a linear accelerator is presented. The method is based on a description of the RF power flux along the structure axis and involves a particular dispersion that includes details of the iris geometry. The dimensions of the v p = c structure and of the buncher section of the CURUMIM linear accelerator, have been determined as an application of the above method. The theoretical performance of the accelerating structure has been evaluated for electron pulse widths ranging from 10 ns to 2 μs and for peak currents up to 10 A. (author) [pt

Opioid Prescribing After Curative-Intent Surgery: A Qualitative Study Using the Theoretical Domains Framework.

Science.gov (United States)

Lee, Jay S; Parashar, Vartika; Miller, Jacquelyn B; Bremmer, Samantha M; Vu, Joceline V; Waljee, Jennifer F; Dossett, Lesly A

2018-07-01

Excessive opioid prescribing is common after curative-intent surgery, but little is known about what factors influence prescribing behaviors among surgeons. To identify targets for intervention, we performed a qualitative study of opioid prescribing after curative-intent surgery using the Theoretical Domains Framework, a well-established implementation science method for identifying factors influencing healthcare provider behavior. Prior to data collection, we constructed a semi-structured interview guide to explore decision making for opioid prescribing. We then conducted interviews with surgical oncology providers at a single comprehensive cancer center. Interviews were recorded, transcribed verbatim, then independently coded by two investigators using the Theoretical Domains Framework to identify theoretical domains relevant to opioid prescribing. Relevant domains were then linked to behavior models to select targeted interventions likely to improve opioid prescribing. Twenty-one subjects were interviewed from November 2016 to May 2017, including attending surgeons, resident surgeons, physician assistants, and nurses. Five theoretical domains emerged as relevant to opioid prescribing: environmental context and resources; social influences; beliefs about consequences; social/professional role and identity; and goals. Using these domains, three interventions were identified as likely to change opioid prescribing behavior: (1) enablement (deploy nurses during preoperative visits to counsel patients on opioid use); (2) environmental restructuring (provide on-screen prompts with normative data on the quantity of opioid prescribed); and (3) education (provide prescribing guidelines). Key determinants of opioid prescribing behavior after curative-intent surgery include environmental and social factors. Interventions targeting these factors are likely to improve opioid prescribing in surgical oncology.

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

Working and learning with electronic performance support systems: An effectiveness study

NARCIS (Netherlands)

Bastiaens, T.J.; Nijhof, W.J.; Streumer, Jan; Abma, Harmen J.

1997-01-01

In this study the effectiveness of electronic performance support systems (EPSS) is reported. Some of the expected advantages of EPSS, such as an increase in productivity and improved learning are evaluated with insurance agents using laptop computers. Theoretical statements, research design and

Performance of Roads In Seismic Conditions: A Theoretical And Experimental Study

International Nuclear Information System (INIS)

Pratico, Filippo Giammaria

2008-01-01

As is well known, the role of the road network during and after an earthquake is of paramount relevance. In the light of the above, the main goal of the paper has been confined to the analyses of road performance in seismic conditions, as a result of intrinsic (structural and functional conditions, redundancy, etc.) and extrinsic (loads, flows, etc.) characteristics. Such interaction has been analysed for the area of Reggio Calabria and Messina Strait, through 28 equations and a number of models and simulations. Analyses proved that redundancy is a key-factor, able to affect the overall performance of the road network. Simulations demonstrated that in the long term road serviceability could be partly compromised, but accident risk, due to speed limitations, could result decreased

Experimental and theoretical study of the operation of longitudinal sidewalls in reinforced concrete superstructures

Science.gov (United States)

Bokarev, Sergey; Efimov, Stefan

2017-11-01

In the present article, we report results of a laboratory experimental study of reinforced-concrete superstructure fragments with extended longitudinal boxing sidewalls. The study included laboratory tests and numerical experiments performed using a finite element model of fragments generated in specialized simulation software. The distribution of horizontal pressures over the height of longitudinal boxing sidewalls, the dependence of the bending moment in the root section of the sidewalls on the ballast-bed thickness under sleepers, and some other characteristics were examined. The results of the experimental and theoretical study have shown a good convergence of obtained data to each other and to the data obtained by an improved engineering calculation procedure proposed by the present authors.

Theoretical Study of Penalized-Likelihood Image Reconstruction for Region of Interest Quantification

International Nuclear Information System (INIS)

Qi, Jinyi; Huesman, Ronald H.

2006-01-01

Region of interest (ROI) quantification is an important task in emission tomography (e.g., positron emission tomography and single photon emission computed tomography). It is essential for exploring clinical factors such as tumor activity, growth rate, and the efficacy of therapeutic interventions. Statistical image reconstruction methods based on the penalized maximum-likelihood (PML) or maximum a posteriori principle have been developed for emission tomography to deal with the low signal-to-noise ratio of the emission data. Similar to the filter cut-off frequency in the filtered backprojection method, the regularization parameter in PML reconstruction controls the resolution and noise tradeoff and, hence, affects ROI quantification. In this paper, we theoretically analyze the performance of ROI quantification in PML reconstructions. Building on previous work, we derive simplified theoretical expressions for the bias, variance, and ensemble mean-squared-error (EMSE) of the estimated total activity in an ROI that is surrounded by a uniform background. When the mean and covariance matrix of the activity inside the ROI are known, the theoretical expressions are readily computable and allow for fast evaluation of image quality for ROI quantification with different regularization parameters. The optimum regularization parameter can then be selected to minimize the EMSE. Computer simulations are conducted for small ROIs with variable uniform uptake. The results show that the theoretical predictions match the Monte Carlo results reasonably well

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

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...

An experimental and theoretical study of decentralized gas fired liquid heating

Energy Technology Data Exchange (ETDEWEB)

Christensen, Rolf

1996-12-01

The effects on the energy situation in industry when gas fired liquid heaters replace steam have been determined by energy surveys performed in a brewery and a slaughterhouse, measurements of the performance and emissions from liquid heaters installed in these industries, and theoretical analyses of the potential energy. The theoretical study in the first part of the project provides information that allows assessment of the effects on the energy situation, of a part or complete conversion to decentralized heating, under the conditions prevailing in the industries concerned. The second part of the project focused on increasing the liquid heater efficiency and reducing emissions of carbon monoxide and hydrocarbons. Heat transfer and pressure drop for a corrugated tube was investigated experimentally. Empirical correlations for heat transfer and pressure drop for a corrugated tube were developed. These correlations were used in the design model that was developed within this project. The design model was validated against experimental data and data from an industrial application, where a section of the smooth heat exchanger tube was replaced with a corrugated tube. The results show that the design model predicts the outlet flue gas temperature and the heater efficiency quite accurately. The wall temperature at the first corrugation is also predicted with reasonable accuracy. These results make it possible to calculate the location where a corrugated tube can be inserted without causing subcooled boiling or severe fouling. It is shown that emissions of carbon monoxide and hydrocarbons can be held at low levels, even when conventional industrial burners are used. The use of nozzles that produce long soft flames increase the risk for large emissions of hydrocarbons and carbon monoxide. 125 refs, 89 figs, 16 tabs

Comparative antioxidant status in freshwater fish Carassius auratus exposed to six current-use brominated flame retardants: A combined experimental and theoretical study

Energy Technology Data Exchange (ETDEWEB)

Feng, Mingbao; Qu, Ruijuan; Wang, Chao; Wang, Liansheng; Wang, Zunyao, E-mail: wangzun315cn@163.com

2013-09-15

Highlights: •A combined experimental and theoretical approach was used for risk assessments of six BFRs in fish. •Oxidative stress biomarkers were measured for toxicity identification. •Toxicity order was proposed via the integrated biomarker response. •Theoretical calculations were performed to analyze the BFRs toxicity. -- Abstract: Decabromodiphenyl ether (BDE-209) and several non-polybrominated diphenyl ether (PBDE) brominated flame retardants (BFRs), such as tetrabromobisphenol A (TBBPA), hexabromocyclododecane (HBCD), decabromodiphenyl ethane (DBDPE), hexabromobenzene (HBB) and pentabromotoluene (PBT), are persistent halogenated contaminants ubiquitously detected in aquatic systems. However, data on comparative toxicological effects of these BFRs are lacking for fish. In this study, a combined experimental and theoretical approach was used to compare and analyze the effects of these BFRs on biochemical biomarkers in liver of Carassius auratus injected intraperitoneally with different doses (10 and 100 mg/kg) for 7, 14 and 30 days. Oxidative stress was evoked evidently for the prolonged exposure, represented by the significantly altered indices (superoxide dismutase, catalase, glutathione peroxidase, reduced glutathione, and malondialdehyde). The integrated biomarker response (IBR) index ranked biotoxicity as: PBT > HBB > HBCD > TBBPA > BDE-209 > DBDPE. Quantum chemical calculations (electronic parameters, frontier molecular orbitals, and Wiberg bond order) were performed for theoretical analysis. Notably, some descriptors were correlated with the toxicity order, probably implying the existence of a potential structure–activity relationship when more BFRs were included. Besides, theoretical calculations also provided some valuable information regarding the molecular characteristics and metabolic pathways of these current-use BFRs, which may facilitate the understanding on their environmental behavior and fate. Overall, this study adopted a combined

Theoretical Study on Regioselectivity of the Diels-Alder Reaction between 1,8-Dichloroanthracene and Acrolein.

Science.gov (United States)

Sultan, Mujeeb A; Karama, Usama; Almansour, Abdulrahman I; Soliman, Saied M

2016-09-23

A theoretical study of the regioselectivity of the Diels-Alder reaction between 1,8-dichloroanthracene and acrolein is performed using DFT at the B3LYP/6-31G(d,p) level of theory. The FMO analysis, global and local reactivity indices confirmed the reported experimental results. Potential energy surface analysis showed that the cycloadditions (CAs) favor the formation of the anti product. These results are in good agreement with the reported results obtained experimentally where the anti is the major product.

Theoretical study of the electromechanical efficiency of a loaded tubular dielectric elastomer actuator

DEFF Research Database (Denmark)

Rechenbach, Björn; Willatzen, Morten; Lassen, Benny

2016-01-01

The electromechanical efficiency of a loaded tubular dielectric elastomer actuator (DEA) is investigated theoretically. In previous studies, the external system, on which the DEA performs mechanical work, is implemented implicitly by prescribing the stroke of the DEA in a closed operation cycle....... Here, a more generic approach, modelling the external system by a frequency-dependent mechanical impedance which exerts a certain force on the DEA depending on its deformation, is chosen. It admits studying the dependence of the electromechanical efficiency of the DEA on the external system. A closed...... operation cycle is realized by exciting the DEA electrically by a sinusoidal voltage around a bias voltage. A detailed parametric study shows that the electromechanical efficiency is highly dependent on the frequency, amplitude, and bias of the excitation voltage and the mechanical impedance of the external...

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.

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

Study on the relationship between Islamic leadership style, work ethics, job satisfaction, and employee performance

OpenAIRE

FEBRIANI RIZKI; THOYIB ARMANU; SURACHMAN S.; ROFIATY R.

2017-01-01

There are many studies to examine the relationship of Leadership Style, Work Ethic, Satisfaction and Employee Performance. However, these research more emphasis on study of non-Muslims. In addition, there is no study has comprehensively discussed the Leadership Style, Work Ethic, Satisfaction and Employee Performance. Therefore, this study will examine theoretically the relationship between Leadership Style, Work Ethic, Satisfaction and Employee Performance comprehensively and within Islamic ...

Ethylenediammonium dication: H-bonded complexes with terephthalate, chloroacetate, phosphite, selenite and sulfamate anions. Detailed vibrational spectroscopic and theoretical studies of ethylenediammonium terephthalate

Science.gov (United States)

Marchewka, M. K.; Drozd, M.

2012-12-01

Crystalline complexes between ethylenediammonium dication and terephthalate, chloroacetate, phosphite, selenite and sulfamate anions were obtained by slow evaporation from water solution method. Room temperature powder infrared and Raman measurements were carried out. For ethylenediammonium terephthalate theoretical calculations of structure were performed by two ways: ab-initio HF and semiempirical PM3. In this case the PM3 method gave more accurate structure (closer to X-ray results). The additional PM3 calculations of vibrational spectra were performed. On the basis theoretical approach and earlier vibrational studies of similar compounds the vibrational assignments for observed bands have been proposed. All compounds were checked for second harmonic generation (SHG).

Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom

Science.gov (United States)

Tian Yi, Zhang; Neng Wu, Zheng

2009-08-01

Full Text PDF Though the electrons configuration for boron atom is simple and boron atom has long been of interest for many researchers, the theoretical studies for properties of BI are not systematic, there are only few results reported on energy levels of high excited states of boron, and transition measurements are generally restricted to transitions involving ground states and low excited states without considering fine structure effects, provided only multiplet results, values for transitions between high excited states are seldom performed. In this article, by using the scheme of the weakest bound electron potential model theory calculations for energy levels of five series are performed and with the same method we give the transition probabilities between excited states with considering fine structure effects. The comprehensive set of calculations attempted in this paper could be of some value to workers in the field because of the lack of published calculations for the BI systems. The perturbations coming from foreign perturbers are taken into account in studying the energy levels. Good agreement between our results and the accepted values taken from NIST has been obtained. We also reported some values of energy levels and transition probabilities not existing on the NIST data bases.

Synthesis, crystal growth, characterization and theoretical studies of 4-aminobenzophenonium picrate

Science.gov (United States)

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

2015-01-01

Single crystals of 4-aminobenzophenonium picrate (4ABPP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1,v/v) containing equimolar quantities of picric acid and 4-aminobenzophenone. The proton and carbon signals are confirmed by nuclear magnetic resonance spectroscopy. The various functional groups present in the molecule are identified by FT-IR analysis. Optimized geometry, first-order molecular hyperpolarizability (β), polarizability (α), bond length, bond angles and excited state energy from theoretical UV were derived by Hartree-Fock calculations. The complete assignment of the vibrational modes for 4-aminobenzophenonium picrate was performed by the scaled quantum mechanics force field (SQMFF) methodology using potential energy distribution. Natural bond orbital (NBO) calculations were employed to study the stabilities arising from charge delocalization and intermolecular interactions of 4ABPP. The atomic charge distributions of the various atoms present in 4ABPP are obtained by Mulliken charge population analysis. The as-grown crystal is further characterized by thermal and optical absorbance studies.

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

Theoretical Studies on Expressions of Condensed-Phase Photoionization Cross Section

International Nuclear Information System (INIS)

Ma Xiaoguang; Wang Meishan; Wang Dehua; Qu Zhaojun

2006-01-01

A set of general expressions for photoionization cross sections of atoms or molecules embedded in a medium and a dielectric influence function are derived based on Maxwell's equations and the Beer-Lambert's law in this work. The applications are performed for the photoionization process of solid gold both in the Clausius-Mossotti (virtual cavity) model and the Glauber-Lewenstein (real cavity) model firstly. The results show that the present theoretical expressions of photoionization cross section can be used to describe the photoionization process of atoms in condensed matter properly.

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

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)

Theoretical study for aerial image intensity in resist in high numerical aperture projection optics and experimental verification with one-dimensional patterns

Science.gov (United States)

Shibuya, Masato; Takada, Akira; Nakashima, Toshiharu

2016-04-01

In optical lithography, high-performance exposure tools are indispensable to obtain not only fine patterns but also preciseness in pattern width. Since an accurate theoretical method is necessary to predict these values, some pioneer and valuable studies have been proposed. However, there might be some ambiguity or lack of consensus regarding the treatment of diffraction by object, incoming inclination factor onto image plane in scalar imaging theory, and paradoxical phenomenon of the inclined entrance plane wave onto image in vector imaging theory. We have reconsidered imaging theory in detail and also phenomenologically resolved the paradox. By comparing theoretical aerial image intensity with experimental pattern width for one-dimensional pattern, we have validated our theoretical consideration.

Theoretical studies on lattice-oriented growth of single-walled carbon nanotubes on sapphire

Science.gov (United States)

Li, Zhengwei; Meng, Xianhong; Xiao, Jianliang

2017-09-01

Due to their excellent mechanical and electrical properties, single-walled carbon nanotubes (SWNTs) can find broad applications in many areas, such as field-effect transistors, logic circuits, sensors and flexible electronics. High-density, horizontally aligned arrays of SWNTs are essential for high performance electronics. Many experimental studies have demonstrated that chemical vapor deposition growth of nanotubes on crystalline substrates such as sapphire offers a promising route to achieve such dense, perfectly aligned arrays. In this work, a theoretical study is performed to quantitatively understand the van der Waals interactions between SWNTs and sapphire substrates. The energetically preferred alignment directions of SWNTs on A-, R- and M-planes and the random alignment on the C-plane predicted by this study are all in good agreement with experiments. It is also shown that smaller SWNTs have better alignment than larger SWNTs due to their stronger interaction with sapphire substrate. The strong vdW interactions along preferred alignment directions can be intuitively explained by the nanoscale ‘grooves’ formed by atomic lattice structures on the surface of sapphire. This study provides important insights to the controlled growth of nanotubes and potentially other nanomaterials.

Theoretical performance of hydrogen-bromine rechargeable SPE fuel cell

Science.gov (United States)

Savinell, Robert F.; Fritts, S. D.

1987-01-01

A mathematical model was formulated to describe the performance of a hydrogen-bromine fuel cell. Porous electrode theory was applied to the carbon felt flow-by electrode and was coupled to theory describing the solid polymer electrolyte (SPE) system. Parametric studies using the numerical solution to this model were performed to determine the effect of kinetic, mass transfer, and design parameters on the performance of the fuel cell. The results indicate that the cell performance is most sensitive to the transport properties of the SPE membrane. The model was also shown to be a useful tool for scale-up studies.

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.

Theoretical study of indoline dyes for dye-sensitized solar cells

International Nuclear Information System (INIS)

Ham, Ho Wan; Kim, Young Sik

2010-01-01

Indoline dye sensitizers were designed and studied theoretically to increase molar extinction coefficients in the visible to near infrared region for solar-cell devices. To gain insight into dye sensitizers' structural, electronic, and optical properties, DFT/TDDFT calculations were performed on a series of dye sensitizers derived from the D149. The good agreement between the experimental and TDDFT calculated absorption spectra of the D149 sensitizer allowed us to provide a detailed assessment of the main spectral features of a series of dye sensitizers. Increase in the conjugation length resulted in a more red-shifted spectral response and less positive oxidation potential than that of the D149. The dye with the dimethylfluorene group showed stronger absorption bands due to a large dipole moment. The calculated dipoles for the dye series correlate well with the observed strong absorption bands of the electronic spectra. These results provided useful clues for the molecular engineering of efficient organic dye sensitizers.

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.

Theoretical Study on Regioselectivity of the Diels-Alder Reaction between 1,8-Dichloroanthracene and Acrolein

Directory of Open Access Journals (Sweden)

Mujeeb A. Sultan

2016-09-01

Full Text Available A theoretical study of the regioselectivity of the Diels-Alder reaction between 1,8-dichloroanthracene and acrolein is performed using DFT at the B3LYP/6-31G(d,p level of theory. The FMO analysis, global and local reactivity indices confirmed the reported experimental results. Potential energy surface analysis showed that the cycloadditions (CAs favor the formation of the anti product. These results are in good agreement with the reported results obtained experimentally where the anti is the major product.

Performance measurement, expectancy and agency theory: An experimental study

NARCIS (Netherlands)

Sloof, R.; van Praag, C.M.

2008-01-01

Theoretical analyses of (optimal) performance measures are typically performed within the realm of the linear agency model. This model implies that, for a given compensation scheme, the agent’s optimal effort is unrelated to the amount of noise in the performance measure. In contrast, expectancy

Performance measurement, expectancy and agency theory: An experimental study

NARCIS (Netherlands)

Sloof, R.; van Praag, C.M.

2005-01-01

Theoretical analyses of (optimal) performance measures are typically performed within the realm of the linear agency model. An important implication of this model is that, for a given compensation scheme, the agent's optimal effort choice is unrelated to the amount of noise in the performance

Resistance and Renewal in Theoretical Psychology

DEFF Research Database (Denmark)

psychology, resistance and renewal, form the overall theme for a selection of theoretical papers that is framed — in this iteration of the International Society for Theoretical Psychology's (ISTP) proceedings — by reflections on the 30 year history of the ISTP as well as by considerations of the future....... The diversity and creativity of the work undertaken within theoretical psychology is further exemplified by papers on the history of the ISTP and theoretical psychology, a new paradigm for functional disorders, experimental introspection and techniques of self, the performativity of psychological science......Theoretical psychologists continue to challenge psychology, related disciplines and the work of other theoretical psychologists through a wide variety of activities that include conceptual clarification and creative theorizing. In many cases, these activities are experienced by the relevant...

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...

Theoretical modeling, simulation and experimental study of hybrid piezoelectric and electromagnetic energy harvester

Directory of Open Access Journals (Sweden)

Ping Li

2018-03-01

Full Text Available In this paper, performances of vibration energy harvester combined piezoelectric (PE and electromagnetic (EM mechanism are studied by theoretical analysis, simulation and experimental test. For the designed harvester, electromechanical coupling modeling is established, and expressions of vibration response, output voltage, current and power are derived. Then, performances of the harvester are simulated and tested; moreover, the power charging rechargeable battery is realized through designed energy storage circuit. By the results, it’s found that compared with piezoelectric-only and electromagnetic-only energy harvester, the hybrid energy harvester can enhance the output power and harvesting efficiency; furthermore, at the harmonic excitation, output power of harvester linearly increases with acceleration amplitude increasing; while it enhances with acceleration spectral density increasing at the random excitation. In addition, the bigger coupling strength, the bigger output power is, and there is the optimal load resistance to make the harvester output the maximal power.

In vitro drug interaction of levocetirizine and diclofenac: Theoretical and spectroscopic studies.

Science.gov (United States)

Abo Dena, Ahmed S; Abdel Gaber, Sara A

2017-06-15

Levocetirizine dihydrochloride is known to interact with some anti-inflammatory drugs. We report here a comprehensive integrated theoretical and experimental study for the in vitro drug interaction between levocetirizine dihydrochloride (LEV) and diclofenac sodium (DIC). The interaction of the two drugs was confirmed by the molecular ion peak obtained from the mass spectrum of the product. Moreover, FTIR and 1 HNMR spectra of the individual drugs and their interaction product were inspected to allocate the possible sites of interaction. In addition, quantum mechanical DFT calculations were performed to search for the interaction sites and to verify the types of interactions deduced from the spectroscopic studies such as charge-transfer and non-bonding π-π interactions. It was found that the studied drugs interact with each other in aqueous solution via four types of interactions, namely, ion-pair formation, three weak hydrogen bonds, non-bonding π-π interactions and charge-transfer from DIC to LEV. Copyright © 2017 Elsevier B.V. All rights reserved.

In vitro drug interaction of levocetirizine and diclofenac: Theoretical and spectroscopic studies

Science.gov (United States)

Abo Dena, Ahmed S.; Abdel Gaber, Sara A.

2017-06-01

Levocetirizine dihydrochloride is known to interact with some anti-inflammatory drugs. We report here a comprehensive integrated theoretical and experimental study for the in vitro drug interaction between levocetirizine dihydrochloride (LEV) and diclofenac sodium (DIC). The interaction of the two drugs was confirmed by the molecular ion peak obtained from the mass spectrum of the product. Moreover, FTIR and 1HNMR spectra of the individual drugs and their interaction product were inspected to allocate the possible sites of interaction. In addition, quantum mechanical DFT calculations were performed to search for the interaction sites and to verify the types of interactions deduced from the spectroscopic studies such as charge-transfer and non-bonding π-π interactions. It was found that the studied drugs interact with each other in aqueous solution via four types of interactions, namely, ion-pair formation, three weak hydrogen bonds, non-bonding π-π interactions and charge-transfer from DIC to LEV.

Theoretical analysis of heat transfer in, and electrical performance of, a milliwatt radioisotopic powered thermoelectric generator

International Nuclear Information System (INIS)

Biver, C.J.

1975-01-01

A simplified, theoretical model has been made for a radioisotope-powered milliwatt thermoelectric generator (RTG). Calculations of unit heat transfer and electrical performance characteristics are made in two ways: (a) using discrete values of input physical parameters for an individual unit; and (b) using a statistical simulation (Monte Carlo) approach for estimating the variation in performance in a group of N-units. The statistical simulation approach is useful in: (a) estimating the allowable range of input parameters conducive to the production design meeting specifications in a group of N-units; and (b) determining particular parameters that must be significantly restricted in variation to achieve desired performance. The available experimental data, as compared with the discrete value calculations, are in quite good agreement (within 5 percent generally). (U.S.)

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

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

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.

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.

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.

Theoretical analysis to investigate thermal performance of co-axial heat pipe solar collector

Science.gov (United States)

Azad, E.

2011-12-01

The thermal performance of co-axial heat pipe solar collector which consist of a collector 15 co-axial heat pipes surrounded by a transparent envelope and which heat a fluid flowing through the condenser tubes have been predicted using heat transfer analytical methods. The analysis considers conductive and convective losses and energy transferred to a fluid flowing through the collector condenser tubes. The thermal performances of co-axial heat pipe solar collector is developed and are used to determine the collector efficiency, which is defined as the ratio of heat taken from the water flowing in the condenser tube and the solar radiation striking the collector absorber. The theoretical water outlet temperature and efficiency are compared with experimental results and it shows good agreement between them. The main advantage of this collector is that inclination of collector does not have influence on performance of co-axial heat pipe solar collector therefore it can be positioned at any angle from horizontal to vertical. In high building where the roof area is not enough the co-axial heat pipe solar collectors can be installed on the roof as well as wall of the building. The other advantage is each heat pipe can be topologically disconnected from the manifold.

Theoretical analysis to investigate thermal performance of co-axial heat pipe solar collector

Energy Technology Data Exchange (ETDEWEB)

Azad, E. [Iranian Research Organization for Science and Technology (IROST), Advanced Materials and Renewable Energy Department, Tehran (Iran, Islamic Republic of)

2011-12-15

The thermal performance of co-axial heat pipe solar collector which consist of a collector 15 co-axial heat pipes surrounded by a transparent envelope and which heat a fluid flowing through the condenser tubes have been predicted using heat transfer analytical methods. The analysis considers conductive and convective losses and energy transferred to a fluid flowing through the collector condenser tubes. The thermal performances of co-axial heat pipe solar collector is developed and are used to determine the collector efficiency, which is defined as the ratio of heat taken from the water flowing in the condenser tube and the solar radiation striking the collector absorber. The theoretical water outlet temperature and efficiency are compared with experimental results and it shows good agreement between them. The main advantage of this collector is that inclination of collector does not have influence on performance of co-axial heat pipe solar collector therefore it can be positioned at any angle from horizontal to vertical. In high building where the roof area is not enough the co-axial heat pipe solar collectors can be installed on the roof as well as wall of the building. The other advantage is each heat pipe can be topologically disconnected from the manifold. (orig.)

Theoretical studies on stability and feasibility of 0.34 THz EIK

Science.gov (United States)

Li, Shuang; Wang, Jianguo; Wang, Guangqiang; Wang, Dongyang

2017-05-01

The stability of the circuit and the tolerance during the manufacture process are theoretically studied in the design of 0.34 THz extended interaction klystron, which are helpful to increase the feasibility of the device. By using the small signal theory, the beam-loading conductance is studied to increase the efficiency of the beam-wave interaction. Combined with the study of start current for oscillation modes, the analysis of stability in multi-gap cavity is proposed, leading to the optimization of cavity. As a crucial factor affecting the ultimate performance of device, the inaccuracy during the fabrication process is researched. The acceptable tolerance is summarized through discussion of various geometrical dimensions' influences on cavity's characteristics. The study of power loss in the conductive wall is presented and the copper is believed to be adapted in making the device practicable with low attenuation. The physical design is simulated and verified by the particle-in-cell (PIC) method, and the results show that the output power of 142 W can be reached steadily at the frequency of 347.7 GHz, approaching the gain of 37.9 dB.

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.

Theoretical Rocket Performance of Liquid Methane with Several Fluorine-Oxygen Mixtures Assuming Frozen Composition

Science.gov (United States)

Gordon, Sanford; Kastner, Michael E

1958-01-01

Theoretical rocket performance for frozen composition during expansion was calculated for liquid methane with several fluorine-oxygen mixtures for a range of pressure ratios and oxidant-fuel ratios. The parameters included are specific impulse, combustion-chamber temperature, nozzle-exit temperature molecular weight, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, isentropic exponent, viscosity, and thermal conductivity. The maximum calculated value of specific impulse for a chamber pressure of 600 pounds per square inch absolute (40.827atm) and an exit pressure of 1 atmosphere is 315.3 for 79.67 percent fluorine in the oxidant.

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

Theoretical Physics Division

International Nuclear Information System (INIS)

This report is a survey of the studies done in the Theoretical Physics Division of the Nuclear Physics Institute; the subjects studied in theoretical nuclear physics were the few-nucleon problem, nuclear structure, nuclear reactions, weak interactions, intermediate energy and high energy physics. In this last field, the subjects studied were field theory, group theory, symmetry and strong interactions [fr

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.

THEORETICAL AND METHODOLOGICAL BASIS OF THE STUDY OF ENVIRONMENTAL AUDIT IN KAZAKHSTAN

Directory of Open Access Journals (Sweden)

V. Berezuyuk

2014-12-01

Full Text Available Practical problems of modern economic development of the country are associated with unresolved major theoretical issues in the field of auditing. One of them, in our opinion, is to determine the status of the audit as a form of scientific knowledge. This, in turn, requires a clear definition of the subject of audit, missing not only in domestic but also foreign economic literature. Theoretical study of the content and scope of the audit showed that there are different interpretations of this concept in the countries with developed market economies (US, UK and the Kazakhstan legislation. Analysis of multiple interpretations and definitions revealed a narrow view of the audit activities in Kazakhstan legislation. In order to improve the efficiency of the audit work is recommended management of large and medium-sized organizations use simulation methods, structural analysis and design based on the Conditional Split of the company business processes, sub-processes, procedures, functions, etc., which, ultimately, will allow Sort already performed the action and determine the need for the implementation of new procedures or functions aimed at improving the quality of the audit. Each audit organization yourself looking for ways to improve the quality of solutions using a variety of techniques, using the experience and creating in-house auditing standards, in particular, for the effective planning of the audit.

Theoretical Developments In Environmental Management Accounting And The Role And Importance Of MFCA

Directory of Open Access Journals (Sweden)

Doorasamy Mishelle

2015-06-01

Full Text Available Environmental Management Accounting (EMA is a broader concept of accounting which uses accounting tools and practices to support company-internal management decision making on environmental issues and its impact on company performance. Research on EMA can be divided into two broad categories: theoretical and empirical studies. The theoretical studies based on framework that aim to explain the nature of the relationship between economic and environmental performance and the adoption of Environmental Management Accounting in a business environment. The empirical studies follow two lines of research, instrumental studies aim to empirically test the relationships hypothesized in theoretical studies; descriptive studies are intended to examine the factors that encourage the adoption of EMA. This review paper examined the role of MFCA in identifying non-product output (waste and its impact on an organisations profitability. Various case studies are examined in this article that demonstrates MFCA to an important environmental management tool to ensure future sustainability of an organisation.

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)

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

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

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.

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,…

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 ...

Theoretical optical spectroscopy of complex systems

Energy Technology Data Exchange (ETDEWEB)

Conte, A. Mosca, E-mail: adriano.mosca.conte@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Violante, C., E-mail: claudia.violante@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Missori, M., E-mail: mauro.missori@isc.cnr.it [Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Via Salaria Km 29.300, 00016 Monterotondo Scalo (Rome) (Italy); Bechstedt, F., E-mail: bech@ifto.physik.uni-jena.de [Institut fur Festkorpertheorie und -optik, Friedrich-Schiller-Universitat, Max-Wien-Platz 1, 07743 Jena (Germany); Teodonio, L. [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Istituto centrale per il restauro e la conservazione del patrimonio archivistico e librario (IC-RCPAL), Italian Minister for Cultural Heritage, Via Milano 76, 00184 Rome (Italy); Ippoliti, E.; Carloni, P. [German Research School for Simulation Sciences, Julich (Germany); Guidoni, L., E-mail: leonardo.guidoni@univaq.it [Università degli Studi di L’Aquila, Dipartimento di Chimica e Materiali, Via Campo di Pile, 67100 L’Aquila (Italy); Pulci, O., E-mail: olivia.pulci@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy)

2013-08-15

Highlights: ► We review some theoretical condensed matter ab initio spectroscopic computational techniques. ► We show several applications ranging from 0 to 3 dimensional systems. ► For each system studied, we show which kind of information it is possible to obtain by performing these calculations. -- Abstract: We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth.

Theoretical optical spectroscopy of complex systems

International Nuclear Information System (INIS)

Conte, A. Mosca; Violante, C.; Missori, M.; Bechstedt, F.; Teodonio, L.; Ippoliti, E.; Carloni, P.; Guidoni, L.; Pulci, O.

2013-01-01

Highlights: ► We review some theoretical condensed matter ab initio spectroscopic computational techniques. ► We show several applications ranging from 0 to 3 dimensional systems. ► For each system studied, we show which kind of information it is possible to obtain by performing these calculations. -- Abstract: We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth

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)

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.

Theoretical study of a novel refrigeration compressor - Part II: Performance of a rotating discharge valve in the revolving vane (RV) compressor

Energy Technology Data Exchange (ETDEWEB)

Teh, Y.L.; Ooi, K.T. [Thermal and Fluids Engineering Division, School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, S639798 (Singapore); Djamari, D. Wibowo [Engineering Mechanics Division, School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, S639798 (Singapore)

2009-08-15

A new refrigeration compressor, named 'Revolving Vane (RV) compressor', has been introduced in Part I of this paper series. For a first time in refrigeration compressors, a rotating discharge valve is employed in the RV compressor mainly due to the rotation of the entire cylinder. This paper presents a theoretical investigation on the dynamic behavior of a reed-type discharge valve undergoing rotatory motion, with the primary objective of elucidating the applicability of such valves in refrigeration compressors. Under the application of the Euler-Bernoulli beam theory, a mathematical model of the rotating valve is formulated and the transient response of the valve under centrifugal loads in addition to pressure forces is analyzed. Results have shown that under careful design considerations, the performance as well as the reliability of the rotating discharge valve can be enhanced as compared to a non-rotating valve that has been used in all refrigeration compressors currently. (author)

Theoretical studies on the inactivation mechanism of γ-aminobutyric acid aminotransferase.

Science.gov (United States)

Durak, A T; Gökcan, H; Konuklar, F A S

2011-07-21

The inactivation mechanism of γ-aminobutyric acid aminotransferase (GABA-AT) in the presence of γ-vinyl-aminobutyric acid, an anti-epilepsy drug, has been studied by means of theoretical calculations. Density functional theory methods have been applied to compare the three experimentally proposed inactivation mechanisms (Silverman et al., J. Biol. Chem., 2004, 279, 363). All the calculations were performed at the B3LYP/6-31+G(d,p) level of theory. Single point solvent calculations were carried out in water, by means of an integral equation formalism-polarizable continuum model (IEFPCM) at the B3LYP/6-31+G(d,p) level of theory. The present calculations provide an insight into the mechanistic preferences of the inactivation reaction of GABA-AT. The results also allow us to elucidate the key factors behind the mechanistic preferences. The computations also confirm the importance of explicit water molecules around the reacting center in the proton transfer steps.

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.

Design-theoretical study of cascade CO2 sub-critical mechanical compression/butane ejector cooling cycle

KAUST Repository

Petrenko, V.O.

2011-11-01

In this paper an innovative micro-trigeneration system composed of a cogeneration system and a cascade refrigeration cycle is proposed. The cogeneration system is a combined heat and power system for electricity generation and heat production. The cascade refrigeration cycle is the combination of a CO2 mechanical compression refrigerating machine (MCRM), powered by generated electricity, and an ejector cooling machine (ECM), driven by waste heat and using refrigerant R600. Effect of the cycle operating conditions on ejector and ejector cycle performances is studied. Optimal geometry of the ejector and performance characteristics of ECM are determined at wide range of the operating conditions. The paper also describes a theoretical analysis of the CO2 sub-critical cycle and shows the effect of the MCRM evaporating temperature on the cascade system performance. The obtained data provide necessary information to design a small-scale cascade system with cooling capacity of 10 kW for application in micro-trigeneration systems. © 2010 Elsevier Ltd and IIR. All rights reserved.

Theoretical Model of Development of Information Competence among Students Enrolled in Elective Courses

Science.gov (United States)

Zhumasheva, Anara; Zhumabaeva, Zaida; Sakenov, Janat; Vedilina, Yelena; Zhaxylykova, Nuriya; Sekenova, Balkumis

2016-01-01

The current study focuses on the research topic of creating a theoretical model of development of information competence among students enrolled in elective courses. In order to examine specific features of the theoretical model of development of information competence among students enrolled in elective courses, we performed an analysis of…

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

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.

Performance management practices in public sector organizations : Impact on performance

NARCIS (Netherlands)

Verbeeten, Frank H.M.

2008-01-01

Purpose - The aim of this study is to investigate whether performance management practices affect performance in public sector organizations. Design/methodology/approach - Theoretically, the research project is based on economic as well as behavioral theories. The study distinguishes amongst

Theoretical and experimental studies on critical heat flux in subcooled boiling and vertical flow geometry; Badania teoretyczne i eksperymentalne kryzysu wrzenia w warunkach wrzenia przechlodzonego w przeplywie w kanale pionowym

Energy Technology Data Exchange (ETDEWEB)

Staron, E. [Institute of Atomic Energy, Otwock-Swierk (Poland)

1996-12-31

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.

Theoretical and experimental studies on critical heat flux in subcooled boiling and vertical flow geometry; Badania teoretyczne i eksperymentalne kryzysu wrzenia w warunkach wrzenia przechlodzonego w przeplywie w kanale pionowym

Energy Technology Data Exchange (ETDEWEB)

Staron, E [Institute of Atomic Energy, Otwock-Swierk (Poland)

1997-12-31

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.

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

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

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

Theoretical issues in PDF determination and associated uncertainties

CERN Document Server

Ball, Richard D.; Del Debbio, Luigi; Forte, Stefano; Guffanti, Alberto; Rojo, Juan; Ubiali, Maria

2013-01-01

We study several sources of theoretical uncertainty in the determination of parton distributions (PDFs) which may affect current PDF sets used for precision physics at the Large Hadron Collider, and explain discrepancies between them. We consider in particular the use of fixed-flavor versus variable-flavor number renormalization schemes, higher twist corrections, and nuclear corrections. We perform our study in the framework of the NNPDF2.3 global PDF determination, by quantifying in each case the impact of different theoretical assumptions on the output PDFs. We also study in each case the implications for benchmark cross sections at the LHC. We find that the impact in a global fit of a fixed-flavor number scheme is substantial, the impact of higher twists is negligible, and the impact of nuclear corrections is moderate and circumscribed.

Conexões teóricas entre performatividade, corpo e identidades Theoretical connections with performativity, body and identities

Directory of Open Access Journals (Sweden)

Joana Plaza Pinto

2007-01-01

Full Text Available Com base nas interpretações que Derrida (1990 e Butler (1997; 1998; 1999 fazem dos estudos de atos de fala de Austin (1976, este artigo discute as conexões teóricas entre performatividade, corpo e identidades. Uma visão performativa radical da linguagem propõe o corpo como elemento explicativo na análise das práticas identitárias. Os atos de fala repetidos dentro de um quadro normativo rígido constituem as identidades - atos ritualizados de um corpo que fala. Especificamente, as identidades de gênero são exemplos importantes para a compreensão dos aspectos lingüísticos na regulação dos corpos.Based upon Derrida's (1990 and Butler's (1997; 1998; 1999 interpretations of Austin's (1976 speech acts studies, this article examines theoretical connections with performativity, body and identities. A radical performative view of language submit the body to examination as a basic principle of identity practices analysis. Repeated speech acts within an unyielding normative frame constitute identities - ritual acts of a body that speech. Specially gender identities are important examples to understanding the linguistic aspects of body regulations.

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)

Theoretical study on the thermal and optical features of a diode side-pumped alkali laser

Science.gov (United States)

Han, Juhong; Liu, Xiaoxu; Wang, Hongyuan; Cai, He; An, Guofei; Zhang, Wei; Wang, You

2018-03-01

As one of the most hopeful candidates to achieve high power performances, a diode-pumped alkali laser (DPAL) has attracted a lot of attention in the last decade. Comparing with a diode end-pumped alkali laser (DEPAL), a diode side-pumped alkali laser (DSPAL) has great potentiality to realize an even-higher output of alkali lasers. However, there are few related researching studies concern DSPAL. In this paper, we introduce a theoretical model to investigate the physical features of a double-directions side-pumped alkali laser. The distributions of the population density, temperature, and absorption power at the cross section of a vapor cell are systematically studied. The analyses should be valuable for design of a steady high-powered DPAL.

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.

Theoretical study of elastic electron scattering off stable and exotic nuclei

International Nuclear Information System (INIS)

Roca-Maza, X.; Centelles, M.; Salvat, F.; Vinas, X.

2008-01-01

Results for elastic electron scattering by nuclei, calculated with charge densities of Skyrme forces and covariant effective Lagrangians that accurately describe nuclear ground states, are compared against experiment in stable isotopes. Dirac partial-wave calculations are performed with an adapted version of the ELSEPA package. Motivated by the fact that studies of electron scattering off exotic nuclei are intended in future facilities in the commissioned GSI and RIKEN upgrades, we survey the theoretical predictions from neutron-deficient to neutron-rich isotopes in the tin and calcium isotopic chains. The charge densities of a covariant interaction that describes the low-energy electromagnetic structure of the nucleon within the Lagrangian of the theory are used to this end. The study is restricted to medium- and heavy-mass nuclei because the charge densities are computed in mean-field approach. Because the experimental analysis of scattering data commonly involves parameterized charge densities, as a surrogate exercise for the yet unexplored exotic nuclei, we fit our calculated mean-field densities with Helm model distributions. This procedure turns out to be helpful to study the neutron-number variation of the scattering observables and allows us to identify correlations of potential interest among some of these observables within the isotopic chains

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.

The causal relation between commitment and performance: a study in research centers

International Nuclear Information System (INIS)

Tejos-Saldivia, Miguel Enrique

2006-01-01

In this work relation among leadership, motivation, organizational climate, teamwork, and the organizational and occupational commitment, were studied. The exploratory study was accomplished in three parts. In the first it was identified the more important performance factors in a larger relation resultant of the bibliographical research and in the second, it was undertaken a quantification the 4 performance factors together to the organizational and occupational commitments. In the first part, it was accomplished an exploratory research close to some experienced servants, with emphasis in the management area. In the second part it was interviewed 52 employees of the CCTM's at the Energy and Nuclear Research Institute - IPEN and 252 employees of the IAE at the Aerospace Technical Center - CTA. This research used 18 indicators of the organizational commitment and 18 indicators of the occupational commitment, all extracted from the instrument of Meyer, Allen and Smith. Beyond of these, it was used 7 demographic variables and 71 performance variables built from the theoretical revision. The results obtained with the exploratory research of the first part identified the 4 factors aforementioned performance factors. In the second part the obtained results in the two firsts places proved the hypothesis that the servants' locations or groups that show a higher degree of commitment tend to a higher degree of performance. In the third part of this study it was used the Structural Equations Modelling - SEM, from one theoretic model defined with the 12 more important variables from performance in both researched locals and with assistance of two statistical software SPSS and LISREL it was obtained a model of causal relations more strengthened to explain the relationship among the used variables. (author)

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.

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.

Theoretical performance model for single image depth from defocus.

Science.gov (United States)

Trouvé-Peloux, Pauline; Champagnat, Frédéric; Le Besnerais, Guy; Idier, Jérôme

2014-12-01

In this paper we present a performance model for depth estimation using single image depth from defocus (SIDFD). Our model is based on an original expression of the Cramér-Rao bound (CRB) in this context. We show that this model is consistent with the expected behavior of SIDFD. We then study the influence on the performance of the optical parameters of a conventional camera such as the focal length, the aperture, and the position of the in-focus plane (IFP). We derive an approximate analytical expression of the CRB away from the IFP, and we propose an interpretation of the SIDFD performance in this domain. Finally, we illustrate the predictive capacity of our performance model on experimental data comparing several settings of a consumer camera.

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...

Theoretical and numerical studies of TWR based on ESFR core design

International Nuclear Information System (INIS)

Zhang, Dalin; Chen, Xue-Nong; Flad, Michael; Rineiski, Andrei; Maschek, Werner

2013-01-01

Highlights: • The traveling wave reactor (TWR) is studied based on the core design of the European Sodium-cooled Fast Reactor (ESFR). • The conventional fuel shuffling technique is used to produce a continuous radial fuel movement. • A stationary self sustainable nuclear fission power can be established asymptotically by only loading natural or depleted uranium. • The multi-group deterministic neutronic code ERANOS is applied. - Abstract: This paper deals with the so-called traveling wave reactor (TWR) based on the core design of the European Sodium-cooled Fast Reactor (ESFR). The current concept of TWR is to use the conventional radial fuel shuffling technique to produce a continuous radial fuel movement so that a stationary self sustainable nuclear fission power can be established asymptotically by only loading fertile material consisting of natural or depleted uranium. The core design of ESFR loaded with metallic uranium fuel without considering the control mechanism is used as a practical application example. The theoretical studies focus mainly on qualitative feasibility analyses, i.e. to identify out in general essential parameter dependences of such a kind of reactor. The numerical studies are carried out more specifically on a certain core design. The multi-group deterministic neutronic code ERANOS with the JEFF3.1 data library is applied as a basic tool to perform the neutronics and burn-up calculations. The calculations are performed in a 2-D R-Z geometry, which is sufficient for the current core layout. Numerical results of radial fuel shuffling indicate that the asymptotic k eff parabolically varies with the shuffling period, while the burn-up increases linearly. Typical shuffling periods investigated in this study are in the range of 300–1000 days. The important parameters, e.g. k eff , the burn-up, the power peaking factor, and safety coefficients are calculated

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.

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.

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 ...

Box-Cox Test: the theoretical justification and US-China empirical study

Directory of Open Access Journals (Sweden)

Tam Bang Vu

2011-01-01

Full Text Available In econometrics, the derivation of a theoretical model leads sometimes to two econometric models, which can be considered justified based on their respective approximation approaches. Hence, the decision of choosing one between the two hinges on applied econometric tools. In this paper, the authors develop a theoretical econometrics consumer maximization model to measure the flow of durables’ expenditures where depreciation is added to former classical econometrics model. The proposed model was formulated in both linear and logarithmic forms. Box-Cox tests were used to choose the most appropriate one among them. The proposed model was then applied to the historical data from the U.S. and China for a comparative study and the results discussed.

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.

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.

Organizational Performance

Directory of Open Access Journals (Sweden)

Renata Peregrino de Brito

2016-01-01

Full Text Available This paper presents a theoretical and empirical analysis of the relationship between human resource management (HRM and organizational performance. Theoretically, we discuss the importance of HRM for the development of resources and its impact on business performance. Empirically, we evaluated articles published on Brazilian academic journals that addressed such relationships. The results showed a lack of studies conducted at this intersection. From the universe of 2,469 articles, only 16 (0.6% sought to relate HRM and organizational performance. We observed a dominance of isolated HR practices, which does not consider HRM as a system, and of operational performance measures, relative to financial and efficiency variables. Most studies show a positive relationship between HRM practices and performance, in line with the literature. However, we point out some methodological issues, such as the difficulty of isolating the HR practices from its context, the failure to consider the temporality of this relationship, and the comparison between companies from different industries.

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)

Experimental and theoretical study of CO adsorption on the surface of single phase hexagonally plate ZnO

Energy Technology Data Exchange (ETDEWEB)

Akbari, Amin; Firooz, Azam Anaraki [Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, PO Box 16785-163, Tehran (Iran, Islamic Republic of); Beheshtian, Javad, E-mail: j.beheshtian@srttu.edu [Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, PO Box 16785-163, Tehran (Iran, Islamic Republic of); Khodadadi, Abbas Ali [Oil and Gas Processing Center of Excellence, School of Chemical Engineering, University of Tehran, 11155-4563 Tehran (Iran, Islamic Republic of)

2014-10-01

Highlights: • Hexagonally plate ZnO microstructure was synthesized by a simple hydrothermal method. • HRTEM images indicated a single crystal with a [0 0 1] direction growth. • DFT calculations were performed to reveal structure and electronic properties of ZnO. • The CO sensor response was close to obtained theoretical results. - Abstract: A simple low temperature hydrothermal method has been investigated for synthesis of single phase hexagonally plate ZnO microstructure. The synthesized ZnO was characterized using scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) photoluminescence spectrum (PL) and ultraviolet and visible absorption spectroscopy (UV–vis) to investigate the surface morphology, crystallographic phase, optical properties and used as a sensor for detection of CO gas molecules. It was observed that the ZnO microstructures were uniform size, single phase and symmetrical, with a hexagonal shape and height of ∼250 nm. The optical band gap value of this sample was calculated to be about 3.22 eV, which show a red shift with theoretical method. High-resolution TEM images indicate that all the microstructures are single crystals with a [0 0 1] direction growth. We studied the gas response of this sample to 500 ppm CO over a temperature range of 200–400 °C and compared with theoretical results. Density functional theory (DFT) calculations were employed to investigate the structure and electronic properties of ZnO with simulating the adsorption process of CO gas on the ZnO (1 0 1) surface. The theoretical results were in good agreement with experimental results.

Combine experimental and theoretical investigation on an alkaloid-Dimethylisoborreverine

Science.gov (United States)

Singh, Swapnil; Singh, Harshita; Karthick, T.; Agarwal, Parag; Erande, Rohan D.; Dethe, Dattatraya H.; Tandon, Poonam

2016-01-01

A combined experimental (FT-IR, 1H and 13C NMR) and theoretical approach is used to study the structure and properties of antimalarial drug dimethylisoborreverine (DMIB). Conformational analysis, has been performed by plotting one dimensional potential energy curve that was computed using density functional theory (DFT) with B3LYP/6-31G method and predicted conformer A1 as the most stable conformer. After full geometry optimization, harmonic wavenumbers were computed for conformer A1 at the DFT/B3LYP/6-311++G(d,P) level. A complete vibrational assignment of all the vibrational modes have been performed on the bases of the potential energy distribution (PED) and theoretical results were found to be in good agreement with the observed data. To predict the solvent effect, the UV-Vis spectra were calculated in different solvents by polarizable continuum model using TD-DFT method. Molecular docking studies were performed to test the biological activity of the sample using SWISSDOCK web server and Hex 8.0.0 software. The molecular electrostatic potential (MESP) was plotted to identify the reactive sites of the molecule. Natural bond orbital (NBO) analysis was performed to get a deep insight of intramolecular charge transfer. Thermodynamical parameters were calculated to predict the direction of chemical reaction.

Interaction of paracetamol and 125I-paracetamol with surface groups of activated carbon. Theoretical and experimental study

International Nuclear Information System (INIS)

Daniel Hernandez-Valdes; Ulises Jauregui-Haza; Carlos Enriquez-Victorero; Melvin Arias

2015-01-01

The selection of activated carbon (AC) filters for water decontamination is currently carried out empirically. The low concentrations of drugs in the environment make the radioisotope labeling a valuable tool for physical and chemical studies of the adsorption process. A theoretical study of paracetamol and 125 I-paracetamol adsorption onto AC was performed to evaluate the interactions between pollutants and surface groups (SG) of AC. Paracetamol was labeled with 125 I and adsorption isotherms were obtained using radioanalytical and spectrophotometric techniques. The radioanalytical method overestimates the paracetamol adsorption. The validity of the chosen approach for qualitative assessment of SG influence over the adsorption process was demonstrated. (author)

Theoretical vs. actual energy consumption of labelled dwellings in the Netherlands: Discrepancies and policy implications

International Nuclear Information System (INIS)

Majcen, D.; Itard, L.C.M.; Visscher, H.

2013-01-01

In Europe, the Energy Performance of Buildings Directive (EPBD) provides for compulsory energy performance certification (labelling) for all existing dwellings. In the Netherlands, a labelling scheme was introduced in 2008. Certificates contain the energy label of the dwelling and corresponding theoretical gas and electricity consumption, calculated based on the dwellings physical characteristics, its heating, ventilation and cooling systems and standard use characteristics. This paper reports on a large-scale study of around 200,000 dwellings comparing labels and theoretical energy use with data on actual energy use. The study shows that dwellings with a low energy label actually consume much less energy than predicted by the label, but on the other hand, energy-efficient dwellings consume more than predicted. In practice, policy targets are set according to the theoretical rather than the actual consumptions of the building stock. In line with identified discrepancies, the study shows that whereas most energy reduction targets can be met according to the theoretical energy consumption of the dwelling stock, the future actual energy reduction potential is much lower and fails to meet most of the current energy reduction targets. - Highlights: ► Actual gas consumption in Dutch dwellings is lower than the theoretical. ► In the dwellings with label A–B, theoretical gas consumption is lower than actual gas consumption. ► In less efficient dwellings, theoretical gas consumption is much higher than the actual. ► Most current energy reduction targets are unachievable if modelled with actual instead of theoretical energy consumption

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

Theoretical and computational analyses of LNG evaporator

Science.gov (United States)

Chidambaram, Palani Kumar; Jo, Yang Myung; Kim, Heuy Dong

2017-04-01

Theoretical and numerical analysis on the fluid flow and heat transfer inside a LNG evaporator is conducted in this work. Methane is used instead of LNG as the operating fluid. This is because; methane constitutes over 80% of natural gas. The analytical calculations are performed using simple mass and energy balance equations. The analytical calculations are made to assess the pressure and temperature variations in the steam tube. Multiphase numerical simulations are performed by solving the governing equations (basic flow equations of continuity, momentum and energy equations) in a portion of the evaporator domain consisting of a single steam pipe. The flow equations are solved along with equations of species transport. Multiphase modeling is incorporated using VOF method. Liquid methane is the primary phase. It vaporizes into the secondary phase gaseous methane. Steam is another secondary phase which flows through the heating coils. Turbulence is modeled by a two equation turbulence model. Both the theoretical and numerical predictions are seen to match well with each other. Further parametric studies are planned based on the current research.

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.

Uniform and Non-Uniform Optimum Scalar Quantizers Performances: A Comparative Study

Directory of Open Access Journals (Sweden)

Fendy Santoso

2008-05-01

Full Text Available The aim of this research is to investigate source coding, the representation of information source output by finite R bits/symbol. The performance of optimum quantisers subject to an entropy constraint has been studied. The definitive work in this area is best summarised by Shannon’s source coding theorem, that is, a source with entropy H can be encoded with arbitrarily small error probability at any rate R (bits/source output as long as R>H. Conversely, If R the error probability will be driven away from zero, independent of the complexity of the encoder and the decoder employed. In this context, the main objective of engineers is however to design the optimum code. Unfortunately, the rate-distortion theorem does not provide the recipe for such a design. The theorem does, however, provide the theoretical limit so that we know how close we are to the optimum. The full understanding of the theorem also helps in setting the direction to achieve such an optimum. In this research, we have investigated the performances of two practical scalar quantisers, i.e., a Lloyd-Max quantiser and the uniformly defined one and also a well-known entropy coding scheme, i.e., Huffman coding against their theoretically attainable optimum performance due to Shannon’s limit R. It has been shown that our uniformly defined quantiser could demonstrate superior performance. The performance improvements, in fact, are more noticeable at higher bit rates.

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.

Theoretical repeatability assessment without repetitive measurements in gradient high-performance liquid chromatography.

Science.gov (United States)

Kotani, Akira; Tsutsumi, Risa; Shoji, Asaki; Hayashi, Yuzuru; Kusu, Fumiyo; Yamamoto, Kazuhiro; Hakamata, Hideki

2016-07-08

This paper puts forward a time and material-saving method for evaluating the repeatability of area measurements in gradient HPLC with UV detection (HPLC-UV), based on the function of mutual information (FUMI) theory which can theoretically provide the measurement standard deviation (SD) and detection limits through the stochastic properties of baseline noise with no recourse to repetitive measurements of real samples. The chromatographic determination of terbinafine hydrochloride and enalapril maleate is taken as an example. The best choice of the number of noise data points, inevitable for the theoretical evaluation, is shown to be 512 data points (10.24s at 50 point/s sampling rate of an A/D converter). Coupled with the relative SD (RSD) of sample injection variability in the instrument used, the theoretical evaluation is proved to give identical values of area measurement RSDs to those estimated by the usual repetitive method (n=6) over a wide concentration range of the analytes within the 95% confidence intervals of the latter RSD. The FUMI theory is not a statistical one, but the "statistical" reliability of its SD estimates (n=1) is observed to be as high as that attained by thirty-one measurements of the same samples (n=31). Copyright © 2016 Elsevier B.V. All rights reserved.

Theoretical study of solar combisystems based on bikini tanks and tank-in-tank stores

DEFF Research Database (Denmark)

Yazdanshenas, Eshagh; Furbo, Simon

2012-01-01

. Originality/value - Many different Solar Combisystem designs have been commercialized over the years. In the IEA-SHC Task 26, twenty one solar combisystems have been described and analyzed. Maybe the mantle tank approach also for solar combisystems can be used with advantage? This might be possible...... if the solar heating system is based on a so called bikini tank. Therefore the new developed solar combisystems based on bikini tanks is compared to the tank-in-tank solar combisystems to elucidate which one is suitable for three different houses with low energy heating demand, medium and high heating demand.......Purpose - Low flow bikini solar combisystems and high flow tank-in-tank solar combisystems have been studied theoretically. The aim of the paper is to study which of these two solar combisystem designs is suitable for different houses. The thermal performance of solar combisystems based on the two...

Study on mechanism of photocatalytic performance of La-doped TiO2/Ti photoelectrodes by theoretical and experimental methods

International Nuclear Information System (INIS)

Xin Yanjun; Liu Huiling

2011-01-01

TiO 2 photoelectrodes with various nanostructures have been successfully prepared by the anodization method. The morphology, microstructure and optical properties of as-prepared photoelectrodes were studied by scanning electron microscopy (SEM), X-ray diffraction (XRD), ultraviolet/visible light diffuse reflectance spectra (UV/vis/DRS), surface photovoltage spectroscopy (SPS) and photocurrent. The electronic structure and optical properties of La doped/undoped TiO 2 photoelectrodes with different crystal structures were calculated by the density function theory. The photocatalytic and photoelectrocatalytic activities of as-prepared photoelectrodes were evaluated. The results showed that the anodization potentials played a crucial role in the surface morphology and microstructure. Both results of theoretical calculations and experimental tests demonstrated that La-doped photoelectrodes were more sensitive to light than undoped one. The difference of photoelectrodes performance was ascribed to the crystal configuration, impurity energy levels and long-range orientation moving of photogenerated carriers. - Graphical abstract: Photophysical chemistry processes in as-prepared TiO 2 photoelectrodes. Overall scheme of TiO 2 photoelectrodes: (A) movement of photoelectrons and holes without bias potentials; (B) movement of photoelectrons and holes at applied bias potentials; (a) and (b) were the transmission of photogenerated electrons and holes of local enlargement of (A) (black open circle): (a) photoelectrons movement in P-TiO 2 photoelectrodes and La-TiO 2 photoelectrodes, the red dot line denotes the top of valence band (VB) and the bottom of conduction band (CB) of pure photoelectrodes; (b) photoelectrons movement in P-160 and La-160 TiO 2 photoelectrodes (mixed crystal phase). The number refers to as follows: (1) transmission process of photoelectrons and holes; (2) recombination process of photoelectrons and holes. Arrows represent the moving direction of

Hydrodynamic Instability and Dynamic Burnout in Natural Circulation Two-Phase Flow. An Experimental and Theoretical Study

Energy Technology Data Exchange (ETDEWEB)

Becker, Kurt M; Jahnberg, S; Haga, I; Hansson, P T; Mathisen, R P

1964-09-15

A theoretical model for predicting the threshold of instability for two phase flow in a natural circulation loop is presented. The model calculates the flow transient caused by a step disturbance of the heat input, and is based upon the conservation laws of mass, momentum and energy in one dimensional form. Empirical correlations are used in the model for estimating the void fractions and the two-phase flow pressure drops. The equations are solved numerically in a finite difference approximation coded for a digital computer. An experimental study of the hydrodynamic instability and dynamic burnout in two-phase flow has been performed in a natural circulation loop in the pressure range from 10 to 70 atg. The test sections were round ducts of 20, 30 and 36 mm inner diameter and 4890 mm heated length. The experimental results showed that within the ranges tested, the stability of the flow increases with increasing pressure and increasing throttling before the test section, but decreases with increasing Inlet subcooling and increasing throttling after the test section. Comparing the natural circulation burnout steam qualities with corresponding forced circulation data shoved that the former data were low by a factor up to 2.5. However, by applying inlet throttling of the flow the burnout values approached and finally coincided with the forced circulation data. The present experimental results as well as data available from other sources have been compared with the stability thresholds obtained with the theoretical model. The comparisons included circular, annular and rod cluster geometries, and the agreement between the experimental and theoretical stability limits was good. Finally the application of the experimental and theoretical results on the assessment of boiling heavy water reactor design is discussed.

Hydrodynamic Instability and Dynamic Burnout in Natural Circulation Two-Phase Flow. An Experimental and Theoretical Study

International Nuclear Information System (INIS)

Becker, Kurt M.; Jahnberg, S.; Haga, I.; Hansson, P.T.; Mathisen, R.P.

1964-09-01

A theoretical model for predicting the threshold of instability for two phase flow in a natural circulation loop is presented. The model calculates the flow transient caused by a step disturbance of the heat input, and is based upon the conservation laws of mass, momentum and energy in one dimensional form. Empirical correlations are used in the model for estimating the void fractions and the two-phase flow pressure drops. The equations are solved numerically in a finite difference approximation coded for a digital computer. An experimental study of the hydrodynamic instability and dynamic burnout in two-phase flow has been performed in a natural circulation loop in the pressure range from 10 to 70 atg. The test sections were round ducts of 20, 30 and 36 mm inner diameter and 4890 mm heated length. The experimental results showed that within the ranges tested, the stability of the flow increases with increasing pressure and increasing throttling before the test section, but decreases with increasing Inlet subcooling and increasing throttling after the test section. Comparing the natural circulation burnout steam qualities with corresponding forced circulation data shoved that the former data were low by a factor up to 2.5. However, by applying inlet throttling of the flow the burnout values approached and finally coincided with the forced circulation data. The present experimental results as well as data available from other sources have been compared with the stability thresholds obtained with the theoretical model. The comparisons included circular, annular and rod cluster geometries, and the agreement between the experimental and theoretical stability limits was good. Finally the application of the experimental and theoretical results on the assessment of boiling heavy water reactor design is discussed

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

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.

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)

A critical perspective on the measurement of performance in the empirical multinationality and performance literature

DEFF Research Database (Denmark)

Richter, Nicole Franziska; Schmidt, Robert; Ladwig, Tina J.

2017-01-01

used in empirical studies and the underlying theoretical streams that explain the effects on benefits and costs of multinationality. Our findings indicate that authors still largely rely on overall financial performance measures. Theoretical arguments, in contrast, refer to specific benefit and cost......This paper contributes to the core research in international business (IB), namely the relation between multinationality and performance, and is concerned with the quality of past empirical research designs. On the basis of 49 studies, we critically evaluate the match between performance measures...... positions that are better reflected in operational performance indicators. In our view, the idiosyncratic choice of the performance measures contributes to the varying results in past studies. We offer suggestions for improving future research designs....

Exercise and Early-Onset Alzheimer’s Disease: Theoretical Considerations

Directory of Open Access Journals (Sweden)

Astrid M. Hooghiemstra

2012-04-01

Full Text Available Background/Aims: Although studies show a negative relationship between physical activity and the risk for cognitive impairment and late-onset Alzheimer’s disease, studies concerning early-onset Alzheimer’s disease (EOAD are lacking. This review aims to justify the value of exercise interventions in EOAD by providing theoretical considerations that include neurobiological processes. Methods: A literature search on key words related to early-onset dementia, exercise, imaging, neurobiological mechanisms, and cognitive reserve was performed. Results/Conclusion: Brain regions and neurobiological processes contributing to the positive effects of exercise are affected in EOAD and, thus, provide theoretical support for exercise interventions in EOAD. Finally, we present the design of a randomized controlled trial currently being conducted in early-onset dementia patients.

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)

Theoretical predictions and experimental studies of self-organized C{sub 60} nanoparticles in water solution and on the support

Energy Technology Data Exchange (ETDEWEB)

Prilutski, Yu.I.; Durov, S.S.; Yashchuk, V.N.; Ogul' chansky, T.Yu.; Pogorelov, V.E.; Astashkin, Yu.A. [Kievskij Gosudarstvennyj Univ. (Ukraine). Radiofizicheskij Fakul' tet; Buzaneva, E.V.; Kirghisov, Yu.D. [Department of Radiophysics, Kiev Shevchenko University, Vladimirskaya Str., 64, 252033 Kiev (Ukraine); Andrievsky, G.V. [Institute for Therapy of the Academy of Medical Sciences of Ukraine, Postysheva Str. 2a, 310116 Kharkov (Ukraine); Scharff, P. [Institut fuer Anorganische und Analytische Chemie, TU Clausthal, Paul-Ernst-Strasse 4, D-38670 Clausthal-Zellerfeld (Germany)

1999-12-01

The formation in water of highly stable hydrated clusters (I{sub h} symmetry group) and microcrystals (T{sub h} symmetry group) from C{sub 60} fullerenes is theoretically predicted using a molecular dynamics calculation. The proposed models are confirmed by the experiments on the Raman and absorption spectra of the fullerene aqueous solution. The additional study of the structure of C{sub 60} fullerene aggregates in the dry layer on the support (dielectric/semiconductor) is also performed. (orig.)

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.

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)

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)

Performance Measurement, Expectancy and Agency Theory: An Experimental Study

OpenAIRE

Randolph Sloof; Mirjam van Praag

2007-01-01

Theoretical analyses of (optimal) performance measures are typically performed within the realm of the linear agency model. An important implication of this model is that, for a given compensation scheme, the agent's optimal effort choice is unrelated to the amount of noise in the performance measure. In contrast, expectancy theory as developed by psychologists predicts that effort levels are increasing in the signal-to-noise ratio. We conduct a real effort laboratory experiment to assess the...

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.

EEC-sponsored theoretical studies of gas cloud explosion pressure loadings

International Nuclear Information System (INIS)

Briscoe, F.; Curtress, N.; Farmer, C.L.; Fogg, G.J.; Vaughan, G.J.

1979-01-01

Estimates of the pressure loadings produced by unconfined gas cloud explosions on the surface of structures are required to assist the design of strong secondary containments in countries where the protection of nuclear installations against these events is considered to be necessary. At the present time, one difficulty in the specification of occurate pressure loadings arises from our lack of knowledge concerning the interaction between the incident pressure waves produced by unconfined gas cloud explosions and large structures. Preliminary theoretical studies include (i) general theoretical considerations, especially with regard to scaling (ii) investigations of the deflagration wave interaction with a wall based on an analytic solution for situations with planar symmetry and the application of an SRD gas cloud explosion code (GASEX 1) for situations with planar and spherical symmetry, and (iii) investigations of the interaction between shock waves and structures for situations with two-dimensional symmetry based on the application of another SRD gas cloud explosion code (GASEX 2)

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

Energy Technology Data Exchange (ETDEWEB)

Fazleev, N. G. [Department of Physics, Box 19059, University of Texas at Arlington, Arlington Texas 76019 (United States) and Institute of Physics, Kazan Federal University, Kremlevskaya18, Kazan 420008 (Russian Federation); Weiss, A. H. [Department of Physics, Box 19059, University of Texas at Arlington, Arlington Texas 76019 (United States)

2013-04-19

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sites of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.

Deception studies manipulating centrally acting performance modifiers: a review.

Science.gov (United States)

Williams, Emily L; Jones, Hollie S; Sparks, Sandy; Marchant, David C; Micklewright, Dominic; McNaughton, Lars R

2014-07-01

Athletes anticipatorily set and continuously adjust pacing strategies before and during events to produce optimal performance. Self-regulation ensures maximal effort is exerted in correspondence with the end point of exercise, while preventing physiological changes that are detrimental and disruptive to homeostatic control. The integration of feedforward and feedback information, together with the proposed brain's performance modifiers is said to be fundamental to this anticipatory and continuous regulation of exercise. The manipulation of central, regulatory internal and external stimuli has been a key focus within deception research, attempting to influence the self-regulation of exercise and induce improvements in performance. Methods of manipulating performance modifiers such as unknown task end point, deceived duration or intensity feedback, self-belief, or previous experience create a challenge within research, as although they contextualize theoretical propositions, there are few ecological and practical approaches which integrate theory with practice. In addition, the different methods and measures demonstrated in manipulation studies have produced inconsistent results. This review examines and critically evaluates the current methods of how specific centrally controlled performance modifiers have been manipulated, within previous deception studies. From the 31 studies reviewed, 10 reported positive effects on performance, encouraging future investigations to explore the mechanisms responsible for influencing pacing and consequently how deceptive approaches can further facilitate performance. The review acts to discuss the use of expectation manipulation not only to examine which methods of deception are successful in facilitating performance but also to understand further the key components used in the regulation of exercise and performance.

A study of insider threat in nuclear security analysis using game theoretic modeling

International Nuclear Information System (INIS)

Kim, Kyo-Nam; Yim, Man-Sung; Schneider, Erich

2017-01-01

Highlights: • Implications of an insider threat in nuclear security were quantitatively analyzed. • The analysis was based on of a hypothetical nuclear facility and using game theoretic approach. • Through a sensitivity analysis, vulnerable paths and important parameters were identified. • The methodology can be utilized to prioritize the implementation of PPS improvements in a facility. - Abstract: An Insider poses a greater threat to the security system of a nuclear power plant (NPP) because of their ability to take advantage of their access rights and knowledge of a facility, to bypass dedicated security measures. If an insider colludes with an external terrorist group, this poses a key threat to the safety-security interface. However, despite the importance of the insider threat, few studies have been conducted to quantitatively analyze an insider threat. This research examines the quantitative framework for investigating the implications of insider threat, taking a novel approach. Conventional tools assessing the security threats to nuclear facilities focus on a limited number of attack pathways. These are defined by the modeler and are based on simple probabilistic calculations. They do not capture the adversary’s intentions nor do they account for their response and adaptation to defensive investments. As an alternative way of performing physical protection analysis, this research explores the use of game theoretic modeling of Physical Protection Systems (PPS) analysis by incorporating the implications of an insider threat, to address the issues of intentionality and interactions. The game theoretic approach has the advantage of modeling an intelligent adversary and insider who has an intention to do harm and complete knowledge of the facility. Through a quantitative assessment and sensitivity analysis, vulnerable but important parameters in this model were identified. This made it possible to determine which insider threat is more important. The

Spectroscopic and theoretical study of the o-vanillin hydrazone of the mycobactericidal drug isoniazid

Science.gov (United States)

González-Baró, Ana C.; Pis-Diez, Reinaldo; Parajón-Costa, Beatriz S.; Rey, Nicolás A.

2012-01-01

A complete and detailed study of the hydrazone obtained from condensation of antituberculous isoniazid (hydrazide of the isonicotinic acid, INH) and o-vanillin (2-hydroxy-3-methoxybenzaldehyde, o-HVa) is performed. It includes structural and spectroscopic analyses, comparing experimental and theoretical results. The compound was obtained as a chloride of the pyridinic salt (INHOVA +Cl -) but it will be referred as INHOVA for the sake of simplicity. The conformational space was searched and optimized geometries were determined both in gas phase and including solvent effects. Vibrational (IR and Raman), electronic and NMR spectra were registered and assigned with the help of computational methods based on the Density Functional Theory. Isoniazid hydrazones are good candidates for therapeutic agents against tuberculosis with conserved efficiency and lower toxicity and resistance than parent INH.

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.

Theoretical study of fluidized solar collector performance

Energy Technology Data Exchange (ETDEWEB)

Adulla, S. H; Kassem, M A; El-Refaie, M. F. [Cairo University, Giza (Egypt)

2000-07-01

This work presents a proposed novel design aiming to increasing the absorber-to-fluid heat transfer coefficient. This is accomplished by introducing small solid particles inside the collector tubes. When the collector liquid flows, it causes the particles to be fluidized and spread in the tubes. The particles material, size and total number should be turned together with the fluid mass flow rate to keep the bed, or particle dispersion, length within the physical length of collector tubes. Thus, the particles would be confined in the collector only; and not carried over to other parts of the circulation loop. While moving, the particles erode the thermal boundary layer formed on the tube inner surface, hence increasing the heat transfer coefficient. [Spanish] Este articulo presenta un diseno novedoso destinado a aumentar el coeficiente de trasferencia de calor de absorbedor a fluido. Esto se lleva a cabo mediante la introduccion de particulas solidas dentro de los tubos del colector. Cuando fluye el liquido del colector origina que las particulas se fluidicen y se diseminen en los tubos. El material de las particulas, tamano y numero total debera de ser puesto en movimiento junto con el regimen de flujo de masa de fluido para mantener el lecho o la dispersion de particulas por largo tiempo dentro de la longitud fisica de los tubos de colector. De esta manera las particulas seran confinadas solamente en el colector y no seran arrastradas a otras partes del anillo de circulacion. Al moverse, las particulas erosionan la capa de frontera termica formada en la superficie interior del tubo, aumentando por tanto el coeficiente de transmision de calor.

Theoretical and experimental study of image formation in scanning transmission electron microscopy

International Nuclear Information System (INIS)

Prunier epouse Mory, Claudie

1985-01-01

This thesis contains a theoretical and experimental study of image formation in a dedicated scanning transmission electron microscope (STEM). Using a detailed description of the different optical elements between the field emission source and the specimen, one calculates the shape and size of the primary probe of electrons impinging on the sample. This modelization enables to estimate the spatial resolution in the different imaging or microanalytical modes. The influence of the specimen and the role of the various detectors are taken into account to calculate the point spread function of the instrument in STEM imaging modes. An experimental study of the characteristic properties of phase contrast bright field micrographs and incoherent dark field ones is performed by comparison of digitally recorded images in similar conditions. Spatial resolution, contrast and signal/noise ratio are assessed by correlation methods, Fourier analysis and statistical considerations; one can deduce the optimum focusing conditions. Limits such as the point resolution on quasi-atomic metallic clusters are determined and an analysis of the capabilities of signal mixing concludes this work. Applications are offered in various domains such as the visualisation of small metallic particles, biomolecules and unstained biological sections. (author) [fr

Theoretical and numerical study of thermo-hydro-mechanical damage in unsaturated porous media

International Nuclear Information System (INIS)

Arson, Ch.

2009-09-01

Nuclear waste disposals are designed in multi-phase porous media. A new damage model, formulated in independent state variables (net stress, suction and thermal stress), is proposed for such geo-materials. The damage variable is a second-order tensor, which principal values grow with tensile strains. The stress/strain relations are derived from a postulated expression of the free energy. The degraded rigidities are computed by applying the Principle of Equivalent Elastic Energy for each stress state variable. Cracking effects are taken into account in transfers by introducing internal length parameters in the expressions of moisture conductivities. The damage model has been implemented in Θ-Stock Finite Element code. The mechanical model has been validated by comparing numerical results to experimental data and theoretical predictions. The qualitative evolutions given by the model in the parametric studies performed on realistic complex configurations show good trends. (author)

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

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.

Theoretical and testing performance of an innovative indirect evaporative chiller

Energy Technology Data Exchange (ETDEWEB)

Jiang, Yi; Xie, Xiaoyun [Department of Building Science and Technology, Tsinghua University, Beijing (China)

2010-12-15

An indirect evaporative chiller is a device used to produce chilled water at a temperature between the wet bulb temperature and dew point of the outdoor air, which can be used in building HVAC systems. This article presents a theoretical analysis and practical performance of an innovative indirect evaporative chiller. First, the process of the indirect evaporative chiller is introduced; then, the matching characteristics of the process are presented and analyzed. It can be shown that the process that produces cold water by using dry air is a nearly-reversible process, so the ideal produced chilled water temperature of the indirect evaporative chiller can be set close to the dew point temperature of the chiller's inlet air. After the indirect evaporative chiller was designed, simulations were done to analyze the output water temperature, the cooling efficiency relative to the inlet dew point temperature, and the COP that the chiller can performance. The first installation of the indirect evaporative chiller of this kind has been run for 5 years in a building in the city of Shihezi. The tested output water temperature of the chiller is around 14-20 C, which is just in between of the outdoor wet bulb temperature and dew point. The tested COP{sub r,s} of the developed indirect evaporative chiller reaches 9.1. Compared with ordinary air conditioning systems, the indirect evaporative chiller can save more than 40% in energy consumption due to the fact that the only energy consumed is from pumps and fans. An added bonus is that the indirect evaporative chiller uses no CFCs that pollute to the aerosphere. The tested internal parameters, such as the water-air flow rate ratio and heat transfer area for each heat transfer process inside the chiller, were analyzed and compared with designed values. The tested indoor air conditions, with a room temperature of 23-27 C and relative humidity of 50-70%, proved that the developed practical indirect evaporative chiller

Theoretical study of the self-assembly of Janus Bottlebrush Polymers from A-Branch-B Diblock Macromonomers

Science.gov (United States)

Gadelrab, Karim; Alexander-Katz, Alfredo; LaboratoryTheoretical Soft Materials Team

The self-assembly of block copolymers BCP has provided an impressive control over the nanoscale structure of soft matter. While the main focus of the research in the field has been directed towards simple linear diblocks, the development of advanced polymer architecture provided improved performance and access to new structures. In particular, bottlebrush BCPs (BBCPs) have interesting characteristics due to their dense functionality, high molecular weight, low levels of entanglement, and tendency to efficiently undergo rapid bulk phase separation. In this work, we are interested in theoretically studying the self-assembly of Janus-type ``A-branch-B'' BBCPs where A and B blocks can phase separate with the bottlebrush polymer backbone serving as the interface between the two blocks. Hence, the polymer backbone adds an extra constraint on the equilibrium spacing between neighboring linear diblock chains. In this regard, the segment length of the backbone separating the AB junctions has a direct effect of the observed domain spacing and effective segregation strength of the AB blocks. We employ self-consistent field theoretic SCFT simulations to capture the effect of volume fraction of different constituents and construct a phase diagram of the accessible morphologies of these BBCPs.

Theoretical Studies of the Electronic Structure of the Compounds of the Actinide Elements

International Nuclear Information System (INIS)

Kaltsoyannis, Nikolas; Hay, P.J.; Li, Jun; Blaudeau, Jean-Philippe; Bursten, Bruce E.

2006-01-01

studies, and have been greatly facilitated by the extraordinary recent advances in high-performance computational technology. We will focus on computational studies of the electronic structure of discrete (molecular or ionic) actinide-containing systems. We begin by discussing some of the general tenets of bonding that are relevant to the actinide elements and some of the challenges that are unique to this field. We then present the results of computational electronic structure studies on a variety of molecular actinide systems. The literature of molecular electronic structure of actinide systems has been compiled by Pyykko (1986, 1993, 2001), as well as being available as a database on the web (http://www.csc.fi/rtam). Pepper and Bursten (1991) reviewed the methodology and applications in the field in 1991. The reader is referred to those reviews for some of the details on earlier studies in this field. We restrict our discussion in this chapter to molecular actinide systems and do not discuss the extensive body of research in the use of theoretical electronic structure methods to model solid-state actinide chemistry. The reader is referred to Chapter 21 and some recent review articles (Lander et al., 1994; Soderlind, 1998; Wills and Eriksson, 2000) for discussions of theoretical electronic structure methods applied to the metallic actinide elements and solid-state actinide compounds. We will also have minimal discussion of compounds of the transactinide elements in this chapter. The electronic structure of compounds of the transactinides is discussed in Chapter 14 and in the excellent review by Pershina (1996)

Experimental and theoretical study on spray behaviors of modified bio-ethanol fuel employing direct injection system

Directory of Open Access Journals (Sweden)

Ghahremani Amirreza

2017-01-01

Full Text Available One of the key solutions to improve engine performance and reduce exhaust emissions of internal combustion engines is direct injection of bio-fuels. A new modified bio-ethanol is produced to be substituted by fossil fuels in gasoline direct injection engines. The key advantages of modified bio-ethanol fuel as an alternative fuel are higher octane number and oxygen content, a long-chain hydro-carbon fuel, and lower emissions compared to fossil fuels. In the present study spray properties of a modified bio-ethanol and its atomization behaviors have been studied experimentally and theoretically. Based on atomization physics of droplets dimensional analysis has been performed to develop a new non-dimensional number namely atomization index. This number determines the atomization level of the spray. Applying quasi-steady jet theory, air entrainment and fuel-air mixing studies have been performed. The spray atomization behaviors such as atomization index number, Ohnesorge number, and Sauter mean diameter have been investigated employing atomization model. The influences of injection and ambient conditions on spray properties of different blends of modified bio-ethanol and gasoline fuels have been investigated performing high-speed visualization technique. Results indicate that decreasing the difference of injection and ambient pressures increases spray cone angle and projected area, and decreases spray tip penetration length. As expected, increasing injection pressure improves atomization behaviors of the spray. Increasing percentage of modified bio-ethanol in the blend, increases spray tip penetration and decreases the projected area as well.

Experimental and theoretical study of the onset of the growth of an irregular metal electrodeposit

Energy Technology Data Exchange (ETDEWEB)

Gonzalez, Graciela [Laboratoire de Physique de la Matiere Condensee, CNRS-Ecole Polytechnique, F91128 Palaiseau Cedex (France); Laboratorio de Sistemas Complejos, Departamento de Computacion, Facultad de Ciencias, Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Rosso, Michel; Chazalviel, Jean-Noel [Laboratoire de Physique de la Matiere Condensee, CNRS-Ecole Polytechnique, F91128 Palaiseau Cedex (France); Chassaing, Elisabeth [IRDEP, EDF R and D, 6 Quai Watier, 78401 Chatou (France)

2007-11-20

Electrodeposition of a metal can produce aggregates with very irregular morphologies, in particular dendrites. In order to better understand these phenomena, we studied the preliminary stage of copper growth from copper sulfate by in situ optical experiments and impedance spectroscopy. Experiments were performed in a thin layer cell put in a vertical position, with cathode on top. Using a vertical cell instead of a horizontal one tends to stabilize the electrochemical system. The concentration measured by optical absorption is in agreement with theoretical prediction at the onset of polarization. Close to the limiting current density, oscillations were observed in the cell voltage. Impedance spectra could be fitted either using a simple equivalent circuit at low current density, or more complex calculations at high current density. (author)

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)

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

Theoretical and experimental study of collectrons for epithermal neutron flux in reactors

International Nuclear Information System (INIS)

Agu, M.N.

1986-01-01

A theoretical study of nuclear reactions and electric charge displacements arising in sensitivity to thermal and epithermal neutrons in collectrons allowed a computer code conception. Collectrons in Rhodium, Silver, Cobalt, Hafnium, Erbium, Gadolinium and Holmium have been tested in different radiation fields given by neutron or gamma filters irradiated in different places of Melusine and Siloe reactors. Some emitters were covered with different steel, nickel or zircaloy thicknesses. Theoretical and experimental results are consistent; that validate the computer code and show possibilities and necessity of covering collectron emitters to reduce or cancel the gamma sensitivity and to improve response instantaneity. A selective measurement of epithermal neutron flux can by this way, made by associating two types of collectrons [fr

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

Study on the influence of X-ray tube spectral distribution on the analysis of bulk samples and thin films: Fundamental parameters method and theoretical coefficient algorithms

International Nuclear Information System (INIS)

Sitko, Rafal

2008-01-01

Knowledge of X-ray tube spectral distribution is necessary in theoretical methods of matrix correction, i.e. in both fundamental parameter (FP) methods and theoretical influence coefficient algorithms. Thus, the influence of X-ray tube distribution on the accuracy of the analysis of thin films and bulk samples is presented. The calculations are performed using experimental X-ray tube spectra taken from the literature and theoretical X-ray tube spectra evaluated by three different algorithms proposed by Pella et al. (X-Ray Spectrom. 14 (1985) 125-135), Ebel (X-Ray Spectrom. 28 (1999) 255-266), and Finkelshtein and Pavlova (X-Ray Spectrom. 28 (1999) 27-32). In this study, Fe-Cr-Ni system is selected as an example and the calculations are performed for X-ray tubes commonly applied in X-ray fluorescence analysis (XRF), i.e., Cr, Mo, Rh and W. The influence of X-ray tube spectra on FP analysis is evaluated when quantification is performed using various types of calibration samples. FP analysis of bulk samples is performed using pure-element bulk standards and multielement bulk standards similar to the analyzed material, whereas for FP analysis of thin films, the bulk and thin pure-element standards are used. For the evaluation of the influence of X-ray tube spectra on XRF analysis performed by theoretical influence coefficient methods, two algorithms for bulk samples are selected, i.e. Claisse-Quintin (Can. Spectrosc. 12 (1967) 129-134) and COLA algorithms (G.R. Lachance, Paper Presented at the International Conference on Industrial Inorganic Elemental Analysis, Metz, France, June 3, 1981) and two algorithms (constant and linear coefficients) for thin films recently proposed by Sitko (X-Ray Spectrom. 37 (2008) 265-272)

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...

A theoretical study on Love wave sensors in a structure with multiple viscoelastic layers on a piezoelectric substrate

International Nuclear Information System (INIS)

Liu, Jiansheng

2014-01-01

A theoretical method is used to analyze the performance of Love wave sensors with multiple viscoelastic guiding layers on a piezoelectric substrate. The method is based upon the theoretical model for multi-elastic-layer piezoelectric Love waves and the Maxwell–Weichert model for viscoelastic materials. The relationship between sensor performance and the characteristics of Love waves is discussed. Numerical calculation is completed for a Love wave delay line consisting of a viscoelastic SU-8 layer, an elastic SiO 2 layer, an ST-90°X quartz substrate and two interdigital transducers (IDTs) with a period of 40 μm deposited on the substrate surface. The calculated results prove that a Love wave sensor with such a two-layer structure can achieve better performance than a Love wave sensor with only one (visco)elastic or elastic guiding layer. Some interesting abnormal phenomena, such as an oscillation in mass velocity sensitivity (S mv ), are predicted at the area where tail-raising occurs in the propagation velocity. The method and the numerical results presented in this work may help in the development of a high-performing Love wave sensor with multiple layers. (papers)

Hash functions and information theoretic security

DEFF Research Database (Denmark)

Bagheri, Nasoor; Knudsen, Lars Ramkilde; Naderi, Majid

2009-01-01

Information theoretic security is an important security notion in cryptography as it provides a true lower bound for attack complexities. However, in practice attacks often have a higher cost than the information theoretic bound. In this paper we study the relationship between information theoretic...

Theoretical study of the effect of probe shape on adhesion force between probe and substrate in atomic force microscope experiment

OpenAIRE

Yang, Li; Hu, Junhui; Kong, Lingjiang

2017-01-01

The quantitative description of adhesion force dependence on the probe shapes are of importance in many scientific and industrial fields. In order to elucidate how the adhesion force varied with the probe shape in atomic force microscope manipulation experiment, we performed a theoretical study of the influences of the probe shape (the sphere and parabolic probe) on the adhesion force at different humidity. We found that the combined action of the triple point and the Kelvin radius guiding th...

Theoretical and Experimental Studies of Functionalized Carbon Nanotubes for Improved Thermal Conductivity

Science.gov (United States)

Kerr, Alexander; Burt, Timothy; Mullen, Kieran; Glatzhofer, Daniel; Houck, Matthew; Huang, Paul

The use of carbon nanotubes (CNTs) to improve the thermal conductivity of composite materials is thwarted by their large thermal boundary resistance. We study how to overcome this Kapitza resistance by functionalizing CNTs with mixed molecular chains. Certain configurations of chains improve the transmission of thermal vibrations through our systems by decreasing phonon mismatch between the CNTs and their surrounding matrix. Through the calculation of vibrational normal modes and Green's functions, we develop a variety of computational metrics to compare the thermal conductivity (κ) of our systems. We show how different configurations of attached chains affect the samples' κ values by varying chain identity, chain length, number of chains, and heat driver behavior. We vary the parameters to maximize κ. To validate and optimize these metrics, we perform molecular dynamics simulations for comparison. We also present experimental results of composites enhanced with CNTs and make comparisons to the theory. We observe that some composites are thermally improved with the inclusion of CNTs, while others are scarcely changed, in agreement with theoretical models. This work was supported by NSF Grant DMR-1310407.

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

Scaffold microstructure effects on functional and mechanical performance: Integration of theoretical and experimental approaches for bone tissue engineering applications.

Science.gov (United States)

Cavo, Marta; Scaglione, Silvia

2016-11-01

The really nontrivial goal of tissue engineering is combining all scaffold micro-architectural features, affecting both fluid-dynamical and mechanical performance, to obtain a fully functional implant. In this work we identified an optimal geometrical pattern for bone tissue engineering applications, best balancing several graft needs which correspond to competing design goals. In particular, we investigated the occurred changes in graft behavior by varying pore size (300μm, 600μm, 900μm), interpore distance (equal to pore size or 300μm fixed) and pores interconnection (absent, 45°-oriented, 90°-oriented). Mathematical considerations and Computational Fluid Dynamics (CFD) tools, here combined in a complete theoretical model, were carried out to this aim. Poly-lactic acid (PLA) based samples were realized by 3D printing, basing on the modeled architectures. A collagen (COL) coating was also realized on grafts surface and the interaction between PLA and COL, besides the protein contribution to graft bioactivity, was evaluated. Scaffolds were extensively characterized; human articular cells were used to test their biocompatibility and to evaluate the theoretical model predictions. Grafts fulfilled both the chemical and physical requirements. Finally, a good agreement was found between the theoretical model predictions and the experimental data, making these prototypes good candidates for bone graft replacements. Copyright © 2016 Elsevier B.V. All rights reserved.

TMX tandem-mirror experiments and thermal-barrier theoretical studies

International Nuclear Information System (INIS)

Simonen, T.C.; Baldwin, D.E.; Allen, S.L.

1982-01-01

This paper describes recent analysis of energy confinement in the Tandem Mirror Experiment (TMX). TMX data also indicates that warm plasma limits the amplitude of the anisotropy driven Alfven ion cyclotron (AIC) mode. Theoretical calculations show strong AIC stabilization with off-normal beam injection as planned in TMX-U and MFTF-B. This paper reports results of theoretical analysis of hot electrons in thermal barriers including electron heating calculations by Monte Carlo and Fokker-Planck codes and analysis of hot electron MHD and microinstability. Initial results from the TMX-U experiment are presented which show the presence of sloshing ions

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.

Theoretical study of effect of working fluid on the performance of 77–100 K adsorption cryocooler

International Nuclear Information System (INIS)

Luo, B.J.; Wang, Z.L.; Yan, T.; Hong, G.T.; Li, Y.L.; Liang, J.T.

2015-01-01

Highlights: • Investigate the effects of nitrogen, argon and oxygen on the performance of adsorption cryocooler in the range 77–100 K. • A model of adsorption compressor with a two-stage adsorption compressor is constructed and optimized with genetic algorithm. • Working fluid has larger effects on the adsorption compressor than on the cold stage. • The best selection of working fluid depends on the operating parameters. - Abstract: The aim of this study is to investigate the effects of working fluid (nitrogen, argon and oxygen) on the performance of adsorption cryocooler in the range 77–100 K. A thermodynamic model of adsorption cryocooler with two-stage compressor has been constructed. The model is based on quasi-static conditions without considering the temperature profiles and pressure drops across the compressor. It is then analyzed with an optimization toolbox to determine the optimum operating conditions to obtain the optimum performance of adsorption cryocooler. The Coefficient of Performance (COP) for each working fluid in the range 77–100 K is obtained and compared. It is found that working fluid has larger effects on adsorption compressor than on cold stage, and the optimum selection of working fluid depends on the operating parameters

Theoretical modelling and experimental study of air thermal conditioning process of a heat pump assisted solid desiccant cooling system

DEFF Research Database (Denmark)

Nie, Jinzhe; Li, Zan; Hu, Wenju

2017-01-01

purification aimed at improving indoor air quality and reducing building energy consumption. The heat and moisture transfer in adsorption desiccant rotor was theoretical modelled with one-dimensional partial differential equations. The theoretical model was validated with experimental measurements...... system, the energy performance of HP-SDC was more efficient mainly due to high efficient air purification capacity, reduction of cooling load and raised evaporation temperature. The energy performance of HP-SDC was sensitive to outdoor humidity ratio. Further improvements of HP-SDC energy efficiency......Taking the integrated gaseous contaminants and moisture adsorption potential of desiccant material, a new heat pump assisted solid desiccant cooling system (HP-SDC) was proposed based on the combination of desiccant rotor with heat pump. The HP-SDC was designed for dehumidification, cooling and air...

Mechanical Behaviour of 3D Multi-layer Braided Composites: Experimental, Numerical and Theoretical Study

Science.gov (United States)

Deng, Jian; Zhou, Guangming; Ji, Le; Wang, Xiaopei

2017-12-01

Mechanical properties and failure mechanisms of a newly designed 3D multi-layer braided composites are evaluated by experimental, numerical and theoretical studies. The microstructure of the composites is introduced. The unit cell technique is employed to address the periodic arrangement of the structure. The volume averaging method is used in theoretical solutions while FEM with reasonable periodic boundary conditions and meshing technique in numerical simulations. Experimental studies are also conducted to verify the feasibility of the proposed models. Predicted elastic properties agree well with the experimental data, indicating the feasibility of the proposed models. Numerical evaluation is more accurate than theoretical assessment. Deformations and stress distributions of the unit cell under tension shows displacement and traction continuity, guaranteeing the rationality of the applied periodic boundary conditions. Although compression and tension modulus are close, the compressive strength only reaches 70% of the tension strength. This indicates that the composites can be weakened in compressive loading. Additionally, by analysing the micrograph of fracture faces and strain-stress curves, a brittle failure mechanism is observed both in composites under tension and compression.

Transverse tripolar spinal cord stimulation: theoretical performance of a dual channel system

NARCIS (Netherlands)

Struijk, J.J.; Struijk, J.J.; Holsheimer, J.

1996-01-01

A new approach to spinal cord stimulation is presented, by which several serious problems of conventional methods can be solved. A transverse tripolar electrode with a dual-channel voltage stimulator is evaluated theoretically by means of a volume conductor model, combined with nerve fibre models.

Theoretical and experimental NMR studies on muscimol from fly agaric mushroom (Amanita muscaria)

Science.gov (United States)

Kupka, Teobald; Wieczorek, Piotr P.

2016-01-01

In this article we report results of combined theoretical and experimental NMR studies on muscimol, the bioactive alkaloid from fly agaric mushroom (Amanita muscaria). The assignment of 1H and 13C NMR spectra of muscimol in DMSO-d6 was supported by additional two-dimensional heteronuclear correlated spectra (2D NMR) and gauge independent atomic orbital (GIAO) NMR calculations using density functional theory (DFT). The effect of solvent in theoretical calculations was included via polarized continuum model (PCM) and the hybrid three-parameter B3LYP density functional in combination with 6-311++G(3df,2pd) basis set enabled calculation of reliable structures of non-ionized (neutral) molecule and its NH and zwitterionic forms in the gas phase, chloroform, DMSO and water. GIAO NMR calculations, using equilibrium and rovibrationally averaged geometry, at B3LYP/6-31G* and B3LYP/aug-cc-pVTZ-J levels of theory provided muscimol nuclear magnetic shieldings. The theoretical proton and carbon chemical shifts were critically compared with experimental NMR spectra measured in DMSO. Our results provide useful information on its structure in solution. We believe that such data could improve the understanding of basic features of muscimol at atomistic level and provide another tool in studies related to GABA analogs.

Multi-scale theoretical investigation of hydrogen storage in covalent organic frameworks.

Science.gov (United States)

Tylianakis, Emmanuel; Klontzas, Emmanouel; Froudakis, George E

2011-03-01

The quest for efficient hydrogen storage materials has been the limiting step towards the commercialization of hydrogen as an energy carrier and has attracted a lot of attention from the scientific community. Sophisticated multi-scale theoretical techniques have been considered as a valuable tool for the prediction of materials storage properties. Such techniques have also been used for the investigation of hydrogen storage in a novel category of porous materials known as Covalent Organic Frameworks (COFs). These framework materials are consisted of light elements and are characterized by exceptional physicochemical properties such as large surface areas and pore volumes. Combinations of ab initio, Molecular Dynamics (MD) and Grand Canonical Monte-Carlo (GCMC) calculations have been performed to investigate the hydrogen adsorption in these ultra-light materials. The purpose of the present review is to summarize the theoretical hydrogen storage studies that have been published after the discovery of COFs. Experimental and theoretical studies have proven that COFs have comparable or better hydrogen storage abilities than other competitive materials such as MOF. The key factors that can lead to the improvement of the hydrogen storage properties of COFs are highlighted, accompanied with some recently presented theoretical multi-scale studies concerning these factors.

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…

PBE-DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

Science.gov (United States)

Saïl, K.; Bassou, G.; Gafour, M. H.; Miloua, F.

2015-12-01

Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units ( n = 1-11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6-31 G( d, p) level of theory and the Perdew-Burke-Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E gap, V oc, and V bi) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies ( E ex), the maximal absorption wavelength (λmax), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.

Set-theoretic methods in control

CERN Document Server

Blanchini, Franco

2015-01-01

The second edition of this monograph describes the set-theoretic approach for the control and analysis of dynamic systems, both from a theoretical and practical standpoint.  This approach is linked to fundamental control problems, such as Lyapunov stability analysis and stabilization, optimal control, control under constraints, persistent disturbance rejection, and uncertain systems analysis and synthesis.  Completely self-contained, this book provides a solid foundation of mathematical techniques and applications, extensive references to the relevant literature, and numerous avenues for further theoretical study. All the material from the first edition has been updated to reflect the most recent developments in the field, and a new chapter on switching systems has been added.  Each chapter contains examples, case studies, and exercises to allow for a better understanding of theoretical concepts by practical application. The mathematical language is kept to the minimum level necessary for the adequate for...

Dynamic tracking performance of indoor global positioning system: An experimental and theoretical study

Directory of Open Access Journals (Sweden)

Gang Zhao

2015-10-01

Full Text Available The automation level has been improved rapidly with the introduction of large-scale measurement technologies, such as indoor global positioning system, into the production process among the fields of car, ship, and aerospace due to their excellent measurement characteristics. In fact, the objects are usually in motion during the real measurement process; however, the dynamic measurement characteristics of indoor global positioning system are much limited and still in exploration. In this research, we focused on the dynamic tracking performance of indoor global positioning system and then successfully built a mathematical model based on its measurement principles. We first built single and double station system models with the consideration of measurement objects’ movement. Using MATLAB simulation, we realized the dynamic measurement characteristics of indoor global positioning system. In the real measurement process, the experimental results also support the mathematical model that we built, which proves a great success in dynamic measurement characteristics. We envision that this dynamic tracking performance of indoor global positioning system would shed light on the dynamic measurement of a motion object and therefore make contribution to the automation production.

Theoretical physics division

International Nuclear Information System (INIS)

Anon.

The studies in 1977 are reviewed. In theoretical nuclear physics: nuclear structure, nuclear reactions, intermediate energy physics; in elementary particle physics: field theory, strong interactions dynamics, nucleon-nucleon interactions, new particles, current algebra, symmetries and quarks are studied [fr

Adsorption of uranium composites onto saltrock oxides - experimental and theoretical study.

Science.gov (United States)

Ivanova, Bojidarka; Spiteller, Michael

2014-09-01

The study encompassed experimental mass spectrometric and theoretical quantum chemical studies on adsorption of uranium species in different oxidation states of the metal ion, and oxides of UxOy(n+) type, where x = 1 or 3, y = 2 or 8, and n = 0, 1 or 2 onto nanosize-particles of saltrock oxides MO (M = Mg(II), Ca(II), Ni(II), Co(II), Sr(II) or Ba(II)), M2Oy (M = Au(III) or Ag(I), y = 3 or 1) silicates 3Al2O3.2SiO2, natural kaolinite (Al2O2·2SiO2·2H2O), illite (K0.78Ca0.02Na0.02(Mg0.34Al1.69Fe(III)0.02)[Si3.35Al0.65]O10(OH)2·nH2O), CaSiO3, 3MgO·4SiO2,H2O, and M(1)M(2)(SiO4)X2 (M(1) = M(2) = Al or M(1) = K, M(2) = Al, X = F or Cl), respectively. The UV-MALDI-Orbitrap mass spectrometry was utilized in solid-state and semi-liquid colloidal state, involving the laser ablation at λex = 337.2 nm. The theoretical modeling and experimental design was based on chemical-, physico-chemical, physical and biological processes involving uranium species under environmental conditions. Therefore, the results reported are crucial for quality control and monitoring programs for assessment of radionuclide migration. They impact significantly the methodology for evaluation of human health risk from radioactive contamination. The study has importance for understanding the coordination and red-ox chemistry of uranium compounds as well. Due to the double nature of uranium between rare element and superconductivity like materials as well as variety of oxidation states ∈ (+1)-(+6), the there remain challenging areas for theoretical and experimental research, which are of significant importance for management of nuclear fuel cycles and waste storage. Copyright © 2014 Elsevier Ltd. All rights reserved.

Electronic properties and optical absorption of graphene-polyvinylidene fluoride nanocomposites: A theoretical study

Energy Technology Data Exchange (ETDEWEB)

Chopra, Siddheshwar, E-mail: schopra1@amity.edu

2017-01-15

Graphene/polyvinylidene fluoride (graphene/PVDF) nanocomposites were studied using Density functional theory (DFT)/Time dependent density functional theory (TDDFT) calculations. Five nanocomposite configurations were constructed. Electronic properties like binding energy, electronic gap and work function were calculated. The most stable structure was determined. The electronic gap of graphene shifts from semiconducting to conducting, on nanocomposite formation. Workfunction of the most stable nanocomposite was 4.34eV ± 0.05eV, close to that of the pristine graphene (4.33eV ± 0.05eV). Thermochemical analysis showed that the adsorption is spontaneous above ∼870 K, and endothermic in nature. TDDFT calculations were performed for B3LYP, LSDA, BHHLYP and PBE0 functionals. B3LYP and PBE0 are suitable in describing optical absorption. Optical gap of graphene shrinks, and light absorption gets enhanced on nanocomposite formation. - Highlights: • Various properties of graphene-PVDF nanocomposites were studied theoretically. • Electronic gap of graphene shifts to conducting nature, on composite formation. • Adsorption is spontaneous above ∼870 K, and endothermic in nature. • B3LYP and PBE0 functionals are suitable in describing absorption. • Optical absorption gets enhanced on nanocomposite formation.

Electronic properties and optical absorption of graphene-polyvinylidene fluoride nanocomposites: A theoretical study

International Nuclear Information System (INIS)

Chopra, Siddheshwar

2017-01-01

Graphene/polyvinylidene fluoride (graphene/PVDF) nanocomposites were studied using Density functional theory (DFT)/Time dependent density functional theory (TDDFT) calculations. Five nanocomposite configurations were constructed. Electronic properties like binding energy, electronic gap and work function were calculated. The most stable structure was determined. The electronic gap of graphene shifts from semiconducting to conducting, on nanocomposite formation. Workfunction of the most stable nanocomposite was 4.34eV ± 0.05eV, close to that of the pristine graphene (4.33eV ± 0.05eV). Thermochemical analysis showed that the adsorption is spontaneous above ∼870 K, and endothermic in nature. TDDFT calculations were performed for B3LYP, LSDA, BHHLYP and PBE0 functionals. B3LYP and PBE0 are suitable in describing optical absorption. Optical gap of graphene shrinks, and light absorption gets enhanced on nanocomposite formation. - Highlights: • Various properties of graphene-PVDF nanocomposites were studied theoretically. • Electronic gap of graphene shifts to conducting nature, on composite formation. • Adsorption is spontaneous above ∼870 K, and endothermic in nature. • B3LYP and PBE0 functionals are suitable in describing absorption. • Optical absorption gets enhanced on nanocomposite formation.

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…

Theoretical and Numerical Study of Heat Transfer Deterioration in High Performance Light Water Reactor

Directory of Open Access Journals (Sweden)

David Palko

2008-01-01

Full Text Available 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 (International Association for the Properties of Water and Steam 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 of simulating 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.

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.

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.

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.

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

Theoretical and Experimental Impact Analysis of Decision Support Systems for Advanced MCR Operators

International Nuclear Information System (INIS)

Lee, Seung Jun; Seong, Poong Hyun

2008-01-01

Human error is recognized as one of the main causes of nuclear power plant (NPP) accidents, and there have been efforts to reduce and prevent human errors by developing various operator support systems. Before adapting these support systems to actual NPPs, it is necessary to validate their reliability and to evaluate their effect on operator performance. Particularly for safety-critical systems such as NPPs, the validation and evaluation of support systems is as important as the design of good systems. Such evaluations may be carried out through a theoretical modelling or experimentation. The objective of this study is to investigate the effects of decision support systems on operator performance by both theoretical and experimental methods. The target system is an integrated decision support system including four decision support sub-systems. In the results of both the theoretical and experimental evaluations, the decision support systems revealed positive effects, and several trends were observed. (authors)

Theoretical and Experimental Impact Analysis of Decision Support Systems for Advanced MCR Operators

Energy Technology Data Exchange (ETDEWEB)

Lee, Seung Jun [Korea Atomic Energy Research Institute, 1045 Daedeok-daero, Yuseong-gu, Daejeon, 305-353 (Korea, Republic of); Seong, Poong Hyun [Korea Advanced Institute of Science and Technology, Guseong-dong, Yuseong-gu, Daejeon, 305-703 (Korea, Republic of)

2008-07-01

Human error is recognized as one of the main causes of nuclear power plant (NPP) accidents, and there have been efforts to reduce and prevent human errors by developing various operator support systems. Before adapting these support systems to actual NPPs, it is necessary to validate their reliability and to evaluate their effect on operator performance. Particularly for safety-critical systems such as NPPs, the validation and evaluation of support systems is as important as the design of good systems. Such evaluations may be carried out through a theoretical modelling or experimentation. The objective of this study is to investigate the effects of decision support systems on operator performance by both theoretical and experimental methods. The target system is an integrated decision support system including four decision support sub-systems. In the results of both the theoretical and experimental evaluations, the decision support systems revealed positive effects, and several trends were observed. (authors)

LPI Optimization Framework for Target Tracking in Radar Network Architectures Using Information-Theoretic Criteria

Directory of Open Access Journals (Sweden)

Chenguang Shi

2014-01-01

Full Text Available Widely distributed radar network architectures can provide significant performance improvement for target detection and localization. For a fixed radar network, the achievable target detection performance may go beyond a predetermined threshold with full transmitted power allocation, which is extremely vulnerable in modern electronic warfare. In this paper, we study the problem of low probability of intercept (LPI design for radar network and propose two novel LPI optimization schemes based on information-theoretic criteria. For a predefined threshold of target detection, Schleher intercept factor is minimized by optimizing transmission power allocation among netted radars in the network. Due to the lack of analytical closed-form expression for receiver operation characteristics (ROC, we employ two information-theoretic criteria, namely, Bhattacharyya distance and J-divergence as the metrics for target detection performance. The resulting nonconvex and nonlinear LPI optimization problems associated with different information-theoretic criteria are cast under a unified framework, and the nonlinear programming based genetic algorithm (NPGA is used to tackle the optimization problems in the framework. Numerical simulations demonstrate that our proposed LPI strategies are effective in enhancing the LPI performance for radar network.

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.

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-.

Structural, vibrational and theoretical studies of anilinium trichloroacetate: New hydrogen bonded molecular crystal with nonlinear optical properties

Science.gov (United States)

Tanak, H.; Pawlus, K.; Marchewka, M. K.; Pietraszko, A.

2014-01-01

In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of the potential nonlinear optical (NLO) material anilinium trichloroacetate. The FT-IR and FT-Raman spectra of the compound have been recorded together between 4000-80 cm-1 and 3600-80 cm-1 regions, respectively. The compound crystallizes in the noncentrosymmetric space group of monoclinic system. The optimized molecular structure, vibrational wavenumbers, IR intensities and Raman activities have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as higher basis set. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. DSC measurements on powder samples do not indicate clearly on the occurrence of phase transitions in the temperature 113-293 K. The Kurtz and Perry powder reflection technique appeared to be very effective in studies of second-order nonlinear optical properties of the molecule. The non-linear optical properties are also addressed theoretically. The predicted NLO properties of the title compound are much greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential, frontier orbitals and thermodynamic properties were also performed at 6-311++G(d,p) level of theory. For title crystal the SHG efficiency was estimated by Kurtz-Perry method to be deff = 0.70 deff (KDP).

Theoretical and Experimental Study on Electromechanical Coupling Properties of Multihammer Synchronous Vibration System

Directory of Open Access Journals (Sweden)

Xin Lai

2016-01-01

Full Text Available Industrial simulation of real external load using multiple exciting points or increasing exciting force by synchronizing multiple exciting forces requires multiple vibration hammers to be coordinated and work together. Multihammer vibration system which consists of several hammers is a complex electromechanical system with complex electromechanical coupling. In this paper, electromechanical coupling properties of such a multihammer vibration system were studied in detail using theoretical derivation, numerical simulation, and experiment. A kinetic model of multihammer synchronous vibration system was established, and approximate expressions for electromechanical coupling strength were solved using a small parameter periodic averaging method. Basic coupling rules and reasons were obtained. Self-synchronization and frequency hopping phenomenon were also analyzed. Subsequently, numerical simulations were carried out and electromechanical coupling process was obtained for different parameters. Simulation results verify correctness of the proposed model and results. Finally, experiments were carried out, self-synchronization and frequency hopping phenomenon were both observed, and results agree well with theoretical deduction and simulation results. These results provide theoretical foundations for multihammer synchronous vibration system and its synchronous control.

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).

Environmental Performance

DEFF Research Database (Denmark)

Lindelof, Anja Mølle; Schmidt, Ulrik; Svabo, Connie

2017-01-01

Do ants and grasshoppers perform? Do clouds, plants and melting ice? Do skyscrapers, traffic jams and computer vira? And what happens to our understanding of liveness if that is the case? This chapter takes ongoing theoretical disputes about the nature of live performance in performance studies...... as its starting point to investigate liveness within a specific kind of contemporary performance: ‘environmental performances’. Environmental performances are arts practices that take environmental processes as their focus by framing activities of non-human performers such as clouds, wind and weeds - key...

Emotion-Work Performance among Dual-Earner Couples: Testing Four Theoretical Perspectives

Science.gov (United States)

Minnotte, Krista Lynn; Stevens, Daphne Pedersen; Minnotte, Michael C.; Kiger, Gary

2007-01-01

This study compares four theories of domestic labor in their ability to predict relative emotion-work performance among dual-earner couples. Specifically, the authors investigate the effects of gender ideology, time availability, relative resources, and crossover factors on the dependent variable of relative emotion-work performance using…

External Validity in the Study of Human Development: Theoretical and Methodological Issues

Science.gov (United States)

Hultsch, David F.; Hickey, Tom

1978-01-01

An examination of the concept of external validity from two theoretical perspectives: a traditional mechanistic approach and a dialectical organismic approach. Examines the theoretical and methodological implications of these perspectives. (BD)

Theoretical performance of hydrogen-bromine rechargeable SPE fuel cell. [Solid Polymer Electrolyte

Science.gov (United States)

Savinell, R. F.; Fritts, S. D.

1988-01-01

A mathematical model was formulated to describe the performance of a hydrogen-bromine fuel cell. Porous electrode theory was applied to the carbon felt flow-by electrode and was coupled to theory describing the solid polymer electrolyte (SPE) system. Parametric studies using the numerical solution to this model were performed to determine the effect of kinetic, mass transfer, and design parameters on the performance of the fuel cell. The results indicate that the cell performance is most sensitive to the transport properties of the SPE membrane. The model was also shown to be a useful tool for scale-up studies.

Theoretical and Experimental Analysis of Formability of Explosive Welded Mg/Al Bimetallic Bars

Directory of Open Access Journals (Sweden)

Mróz S.

2017-06-01

Full Text Available The paper has presented the results of theoretical studies and experimental tests of the plastic deformation of Mg/Al bimetallic specimens. Theoretical studies were carried out using the Forge2011® computer program. Physical modeling, on the other hand, was performed using the Gleeble3800 simulator. Bimetallic bars of an outer diameter of 22.5 mm and a cladding layer thickness of 1.7 mm were obtained by the explosive welding method. Samples for formability tests, characterized by a diameter-to-length ratio of 1, were taken from the bars. The theoretical studies and experimental tests were carried out for the temperature range from 300 to 400°C and for different strain rates. Based on the obtained investigation results it has been found that the main parameters influencing the formability of Mg/Al bimetallic bars are strain rate than the process temperature.

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

Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study

Science.gov (United States)

Katariya, Santosh B.; Patil, Dinesh; Rhyman, Lydia; Alswaidan, Ibrahim A.; Ramasami, Ponnadurai; Sekar, Nagaiyan

2017-12-01

The static first and second hyperpolarizability and their related properties were calculated for triphenylamine-based "push-pull" dyes using the B3LYP, CAM-B3LYP and BHHLYP functionals in conjunction with the 6-311+G(d,p) basis set. The electronic coupling for the electron transfer reaction of the dyes were calculated with the generalized Mulliken-Hush method. The results obtained were correlated with the polarizability parameter αCT , first hyperpolarizability parameter βCT, and the solvatochromic descriptor of 〈 γ〉 SD obtained by the solvatochromic method. The dyes studied show a high total first order hyperpolarizability (70-238 times) and second order hyperpolarizability (412-778 times) compared to urea. Among the three functionals, the CAM-B3LYP and BHHLYP functionals show hyperpolarizability values closer to experimental values. Experimental absorption and emission wavelengths measured for all the synthesized dyes are in good agreement with those predicted using the time-dependent density functional theory. The theoretical examination on non-linear optical properties was performed on the key parameters of polarizability and hyperpolarizability. A remarkable increase in non-linear optical response is observed on insertion of benzothiazole unit compared to benzimidazole unit.

Theoretical study of steam condensation induced water hammer phenomena in horizontal pipelines

Energy Technology Data Exchange (ETDEWEB)

Barna, Imre Ferenc [Hungarian Academy of Sciences, Budapest (Hungary). Wigner Research Center; ELI-HU Nonprofit Kft., Szeged (Hungary); Pocsai, Mihaly Andras [Hungarian Academy of Sciences, Budapest (Hungary). Wigner Research Center; Pecs Univ. (Hungary). Inst. of Physics; Guba, Attila [Hungarian Academy of Sciences, Budapest (Hungary). Energy Research Center; Imre, Attila Rikard [Hungarian Academy of Sciences, Budapest (Hungary). Energy Research Center; Budapest University of Technology and Economics (Hungary). Dept. of Energy Engineering

2015-11-15

Steam condensation induced water hammer (CIWH) phenomena are investigated and new theoretical results are presented. We use the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shock-capturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to RELAP5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. This model was validated with different CIWH experiments which were performed in the PMK-2 facility, which is a full-pressure thermohydraulic model of the nuclear power plant of VVER-440/312 type in the Energy Research Center of the Hungarian Academy of Sciences and in the Rosa facility of the Japan Atomic Energy Agency. In our present study we show the first part of a planned large database which will give us the upper and lower flooding mass flow rates for various pipe geometries where CIWH can happen. Such a reliable database would be a great help for future reactor constructions and scheming.

Theoretical study of steam condensation induced water hammer phenomena in horizontal pipelines

International Nuclear Information System (INIS)

Barna, Imre Ferenc; Pocsai, Mihaly Andras; Pecs Univ.; Guba, Attila; Imre, Attila Rikard; Budapest University of Technology and Economics

2015-01-01

Steam condensation induced water hammer (CIWH) phenomena are investigated and new theoretical results are presented. We use the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shock-capturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to RELAP5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. This model was validated with different CIWH experiments which were performed in the PMK-2 facility, which is a full-pressure thermohydraulic model of the nuclear power plant of VVER-440/312 type in the Energy Research Center of the Hungarian Academy of Sciences and in the Rosa facility of the Japan Atomic Energy Agency. In our present study we show the first part of a planned large database which will give us the upper and lower flooding mass flow rates for various pipe geometries where CIWH can happen. Such a reliable database would be a great help for future reactor constructions and scheming.

Experimental and theoretical studies on radiation protective effect of a lighter non-lead protective apron

International Nuclear Information System (INIS)

Takano, Yoshihisa; Ono, Koji; Okazaki, Keiichiro

2005-01-01

Non-lead aprons using composite materials are often used for radiation protective aprons instead of heavy lead aprons. However, the protective effect of the lighter, non-lead aprons has not been well evaluated, and it is not yet clear how they compare with lead aprons. Therefore, we investigated the protective performance of non-lead aprons theoretically and experimentally by comparing them with lead aprons under clinical conditions. We measured the energy spectra for direct and scattered-rays passing through protective aprons or not, and measured doses with glass dosimeters for validation of theoretical calculations based on the energy spectra. We found that the protective effect of non-lead aprons was higher than that of lead aprons at X-ray of tube voltages of 70-100 kV, which are often used for radiography and fluorography. This demonstrated that the non-lead aprons are more useful in many situations than heavy lead aprons. (author)

One-dimensional barcode reading: an information theoretic approach

Science.gov (United States)

Houni, Karim; Sawaya, Wadih; Delignon, Yves

2008-03-01

In the convergence context of identification technology and information-data transmission, the barcode found its place as the simplest and the most pervasive solution for new uses, especially within mobile commerce, bringing youth to this long-lived technology. From a communication theory point of view, a barcode is a singular coding based on a graphical representation of the information to be transmitted. We present an information theoretic approach for 1D image-based barcode reading analysis. With a barcode facing the camera, distortions and acquisition are modeled as a communication channel. The performance of the system is evaluated by means of the average mutual information quantity. On the basis of this theoretical criterion for a reliable transmission, we introduce two new measures: the theoretical depth of field and the theoretical resolution. Simulations illustrate the gain of this approach.

E-Commerce Performance. Shopping Cart Key Performance Indicators

Directory of Open Access Journals (Sweden)

Mihaela I. MUNTEAN

2016-01-01

Full Text Available In an e-commerce performance framework is important to identify the key performance indicators that measure success and together provide the greatest context into the business perfor-mance. Shopping carts are an essential part of ecommerce, a minimal set of key performance indicators being the subject of our debate. The theoretical approach is sustained by a case study, an e-shop implemented using PHP and MySQL, for simulating main business processes within the considered performance framework. Our approach opens a perspective for future research using additional indicators in order to properly evaluate the global performance of any e-shop.

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

Theoretical Outline about Cooperative Entrepreneurial Management System

Directory of Open Access Journals (Sweden)

Angie Fernández Lorenzo

2015-12-01

Full Text Available The essence of Cooperativism prints some particular characters to the cooperatives management process, especially the need to integrate the technical, economic and social edges in shaping and improving its. Considering that documented precedent studies have not led to analyze the whole process of cooperative management, but only to solve problems in specific subsystems, in this paper we the theoretical fundaments of Cooperatives Business Management System, under the criteria of integrity and balance between these edges, which is the basis for the proposal of functional subsystems to ensure the whole cooperatives performance.

Theoretical study of the structure and the reactivity of lanthanides and actinides complexes: Activation of small molecules

International Nuclear Information System (INIS)

Castro, Ludovic

2012-01-01

This PhD thesis presents a theoretical study of the structure and the reactivity of organometallic complexes of lanthanides and actinides at the DFT level. After a general introduction of the methods of theoretical chemistry used for the modelling of organometallic reactivity, a study of the participation of 5f electrons in uranium(IV) reactivity is presented. The results show that the large core ECP can be used safely in order to treat the actinide and so that 5f electrons can be treated implicitly. Then, the reactivity of uranium(III) complexes with CO 2 and other analogous molecules is studied via multiple examples from the literature. These studies show that the steric nature of the ligands is very important and controls the reactivity. This study is then extended to samarium(II) complex. Eventually, the reactivity of a hydride complex of cerium(III) with MeOSO 2 Me is investigated and theoretical results are compared with experimental observations. (author) [fr

Theoretical studies of hadronic calorimetry for high luminosity, high energy colliders

Energy Technology Data Exchange (ETDEWEB)

Brau, J.E.; Gabriel, T.A.

1989-01-01

Experiments at the high luminosity, high energy colliders of the future are going to demand optimization of the state of the art of calorimetry design and construction. During the past few years, the understanding of the basic phenomenology of hadron calorimeters has advanced through paralleled theoretical and experimental investigations. The important underlying processes are reviewed to set the framework for the presentation of recent calculations of the expected performance of silicon detector based hadron calorimeters. Such devices employing uranium are expected to achieve the compensation condition (that is, e/h approx. 1.0) based on the understanding that has been derived from the uranium-liquid argon and uranium-plastic scintillator systems. In fact, even lead-silicon calorimeters are found to achieve the attractive value for the e/h ratio of 1.16 at 10 GeV. 62 refs., 22 figs., 3 tabs.

Theoretical studies of hadronic calorimetry for high luminosity, high energy colliders

International Nuclear Information System (INIS)

Brau, J.E.; Gabriel, T.A.

1989-01-01

Experiments at the high luminosity, high energy colliders of the future are going to demand optimization of the state of the art of calorimetry design and construction. During the past few years, the understanding of the basic phenomenology of hadron calorimeters has advanced through paralleled theoretical and experimental investigations. The important underlying processes are reviewed to set the framework for the presentation of recent calculations of the expected performance of silicon detector based hadron calorimeters. Such devices employing uranium are expected to achieve the compensation condition (that is, e/h ∼ 1.0) based on the understanding that has been derived from the uranium-liquid argon and uranium-plastic scintillator systems. In fact, even lead-silicon calorimeters are found to achieve the attractive value for the e/h ratio of 1.16 at 10 GeV. 62 refs., 22 figs., 3 tabs

Theoretical studies of the electronic structure of the ions KCs+ and RbCs+

International Nuclear Information System (INIS)

Abdul Al, Saleh Nabhan

2000-01-01

Author.the theoretical investigation of the electronic structure of the molecular ions KCs + and RbCs + , by using ab initio calculation, is being considered. Some of the approximation methods may form a theoretical model; with which many physical properties of molecular systems can be explored by once a mathematical procedure has been implanted through a computer program. This theoretical structure is referred to as ab initio electronic structure. The Hamiltonian for a multi-electron system cannot be separated into one-electron parts without making the independent electron approximation. The one-electron molecular wave function is referred to as molecular orbital (MO). The MOs may be expressed as linear combinations of atomic orbitals. Making the Born-Oppenheimer approximation, we seek to solve for the electronic eigenfunctions and eigenvalues with the nuclei fixed at various separation distances. A rigorous variational calculation on a system involves the following steps: write down the Hamiltonian operator for the system; Select some mathematical functional form ψ as the trial wave function. This form should have variable parameters (we take ψto be made up of Slater determinants containing molecular-spin orbitals); Minimize the average value of the energy (E) with respect to variations in the parameters. We describe an approach in the ab initio calculations, called the self-consistent field (SCF) method. The Hartree-Fock equation is obtained by requiring E to be stationary with respect to variations in ψ. The best MOs are eigenfunctions of the Fock operator. The instantaneous part of the interaction that SCF neglects is referred to as electron correlation. One general technique, for including the effects of correlation, is called configuration interaction (CI). Moeller-Plesset perturbation theory is an alternative approach to the correlation problem. The calculation has been performed for the two molecular ions, through the CI PSI (Configuration Interaction

ONIOM DFT/PM3 calculations on the interaction between dapivirine and HIV-1 reverse transcriptase, a theoretical study.

Science.gov (United States)

Liang, Y H; Chen, F E

2007-08-01

Theoretical investigations of the interaction between dapivirine and the HIV-1 RT binding site have been performed by the ONIOM2 (B3LYP/6-31G (d,p): PM3) and B3LYP/6-31G (d,p) methods. The results derived from this study indicate that this inhibitor dapivirine forms two hydrogen bonds with Lys101 and exhibits strong π-π stacking or H…π interaction with Tyr181 and Tyr188. These interactions play a vital role in stabilizing the NNIBP/dapivirine complex. Additionally, the predicted binding energy of the BBF optimized structure for this complex system is -18.20 kcal/mol.

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.

Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications.

Science.gov (United States)

Atahan-Evrenk, Sule; Aspuru-Guzik, Alán

2014-01-01

The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials. To date, the theoretical analysis mostly relied on the availability of crystal structures obtained through X-ray diffraction. However, the theoretical prediction of the crystal structures of organic semiconductor molecules remains a challenge. This review highlights some of the recent advances in the determination of structure-property relationships of the known organic semiconductor single-crystals and summarizes a few available studies on the prediction of the crystal structures of p-type organic semiconductors for transistor applications.

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)

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

A theoretical study on the photoionization of the valence orbitals of phosphine

Directory of Open Access Journals (Sweden)

Nascimento Edmar M.

2006-01-01

Full Text Available We report a theoretical study on the photoionization of phosphine in the static-exchange level and frozen core approximation, using the method of continued fractions. The main subject of the present study is to investigate in which extent the Hartree-Fock description of the target applied to molecular photoionization is valid. Also, the role played by multichannel coupling is analysed. Our study shows that single-channel Hartree-Fock calculations can provide reliable results except for photon energies near the photoionization threshold.

Systematic study on the performance of elliptic focusing neutron guides

International Nuclear Information System (INIS)

Martin Rodriguez, D.; DiJulio, D.D.; Bentley, P.M.

2016-01-01

In neutron scattering experiments there is an increasing trend towards the study of smaller volume samples, which make the use of focusing optics more important. Focusing guide geometries based on conic-sections, such as those with parabolic and elliptic shapes, have been extensively used in both recently built neutron instruments and upgrades of existing hardware. A large fraction of proposed instruments at the European Spallation Source feature the requirement of good performance when measuring on small samples. The optimised design of a focusing system comes after time consuming Monte-Carlo (MC) simulations. Therefore, in order to help reduce the time needed to design such focusing systems, it is necessary to study systematically the performance of focusing guides. In the present work, we perform a theoretical analysis of the focusing properties of neutron beams, and validate them using a combination of Monte-Carlo simulations and Particle Swarm Optimisations (PSOs), where there is a close correspondence between the maximum divergence of the beam and the shape of the guide. The analytical results show that two limits can be considered, which bound a range of conic section shapes that provide optimum performance. Finally, we analyse a more realistic guide example and we give an assessment of the importance of the contribution from multiple reflections in different systems.

Expectancy-Violation and Information-Theoretic Models of Melodic Complexity

Directory of Open Access Journals (Sweden)

Tuomas Eerola

2016-07-01

Full Text Available The present study assesses two types of models for melodic complexity: one based on expectancy violations and the other one related to an information-theoretic account of redundancy in music. Seven different datasets spanning artificial sequences, folk and pop songs were used to refine and assess the models. The refinement eliminated unnecessary components from both types of models. The final analysis pitted three variants of the two model types against each other and could explain from 46-74% of the variance in the ratings across the datasets. The most parsimonious models were identified with an information-theoretic criterion. This suggested that the simplified expectancy-violation models were the most efficient for these sets of data. However, the differences between all optimized models were subtle in terms both of performance and simplicity.

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

Theoretical and experimental investigations of thickness- stretch modes in 1-3 piezoelectric composites

International Nuclear Information System (INIS)

Yang, Z T; Zeng, D P; He, M; Wang, H

2015-01-01

Bulk piezoelectric ceramics operating in thickness-stretch (TSt) modes have been widely used in acoustic-related devices. However, the fundamental TSt waves are always coupled with other modes, and the occurrence of these spurious modes in bulk piezoelectric ceramics affects its performance. To suppress the spurious modes, 1-3 piezoelectric composites are promising candidates. However, theoretical modeling of multiphase ceramic composite objects is very complex. In this study, a 1-3 piezoelectric composite sample and a bulk piezoelectric sample are fabricated. The electrical impedance of these two samples are compared. A simple analytical TSt vibration mode from the three dimensional equations of linear piezoelectricity is used to model the performance of 1-3 piezoelectric composites. The theoretical results agree well with the experimental results. (paper)

Theoretical study of electronic absorption spectroscopy of propadienylidene molecule vis-â-vis the observed diffuse interstellar bands

International Nuclear Information System (INIS)

Reddy, Samala Nagaprasad; Mahapatra, S.

2012-01-01

Highlights: ► Theoretical study of spectroscopy and dynamics of electronically excited l-C 3 H 2 . ► Construction of ab initio electronic potential energy and diabatic coupling surfaces. ► First principles study of nuclear dynamics on excited electronic states. ► Findings reveal l-C 3 H 2 is a potential molecular carrier of diffuse interstellar bands. ► Electronically excited l-C 3 H 2 decays by ultrafast nonradiative internal conversion. -- Abstract: Observation of broad and diffuse interstellar bands (DIBs) at 4881 Å and 5440 Å assigned to the optical absorption spectrum of Y-shaped propadienylidene (H 2 C=C=C:) molecule is theoretically examined in this paper. This molecule apparently absorbs in the same wavelength region as the observed DIBs and was suggested to be a potential carrier of these DIBs. This assignment mostly relied on the experimental data from radioastronomy and laboratory measurements. Motivated by these available experimental data we attempt here a theoretical study and investigate the detailed electronic structure and nuclear dynamics underlying the electronic absorption bands of propadienylidene molecule. Our results show that this molecule indeed absorbs in the wavelength region of the recorded DIBs. Strong nonadiabatic coupling between its energetically low-lying electronic states plays major role, initiates ultrafast internal conversion and contributes to the spectral broadening. Theoretical findings are finally compared with the available experimental and theoretical data and discussed in connection with the recorded DIBs.

Theoretical study on the inverse modeling of deep body temperature measurement

International Nuclear Information System (INIS)

Huang, Ming; Chen, Wenxi

2012-01-01

We evaluated the theoretical aspects of monitoring the deep body temperature distribution with the inverse modeling method. A two-dimensional model was built based on anatomical structure to simulate the human abdomen. By integrating biophysical and physiological information, the deep body temperature distribution was estimated from cutaneous surface temperature measurements using an inverse quasilinear method. Simulations were conducted with and without the heat effect of blood perfusion in the muscle and skin layers. The results of the simulations showed consistently that the noise characteristics and arrangement of the temperature sensors were the major factors affecting the accuracy of the inverse solution. With temperature sensors of 0.05 °C systematic error and an optimized 16-sensor arrangement, the inverse method could estimate the deep body temperature distribution with an average absolute error of less than 0.20 °C. The results of this theoretical study suggest that it is possible to reconstruct the deep body temperature distribution with the inverse method and that this approach merits further investigation. (paper)

High-throughput theoretical design of lithium battery materials

International Nuclear Information System (INIS)

Ling Shi-Gang; Gao Jian; Xiao Rui-Juan; Chen Li-Quan

2016-01-01

The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is reviewed, including high-capacity cathodes, low-strain cathodes, anodes, solid state electrolytes, and electrolyte additives. With the development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new materials. With the help of automatic simulation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve performance, and some representative criteria are: higher energy density, better safety, and faster charge/discharge speed. (topical review)

Simulation of a spintronic transistor: A study of its performance

International Nuclear Information System (INIS)

Pela, R.R.; Teles, L.K.

2009-01-01

We study theoretically the magnetic bipolar transistor, and compare its performance with common bipolar transistor. We present not only the simulation results for the characteristic curves, but also other relevant parameters related with its performance, such as: the current amplification factor, the open-loop gain, the hybrid parameters and the cutoff frequency. We noted that the spin-charge coupling introduces new phenomena that enrich the functionality characteristics of the magnetic bipolar transistor. Among other things, it has an adjustable band structure, which may be modified during the device operation; it exhibits the already known spin-voltaic effect. On the other hand, we observed that it is necessary a large g-factor to analyze the influence of the field B over the transistor. Nevertheless, we consider the magnetic bipolar transistor as a promising device for spintronic applications

Theoretical framework of integrated strategic performance management system

OpenAIRE

Mitrović, Zorica; Todorović, Marija; Bjelica, Dragan

2015-01-01

The aim of this paper is to present a conceptual model of the integrated strategic performance management system. This model is conceptual framework designed as a result of research that shows significant benefits of integrated application of strategic management and performance management in organizations. The framework consists of five steps: establishing a planning system, establishing of performance measurement system, establishing an accountability system, establishing of the knowledge m...

Theoretical foundations of international migration process studies: analysis of key migration theories development

Directory of Open Access Journals (Sweden)

Shymanska K.V.

2017-03-01

Full Text Available The need for transformation of Ukraine's migration policy based on globalized world development trends and in response to the challenges of European integration transformations causes the need of researching the theoretical and methodological basis of migration studies, and the regulations of existing theories of international migration. The bibliometric analysis of scientific publications on international migration in cites indexes found that the recent researches on these problems acquire interdisciplinary character. It necessitates the transformation of migration study approaches basing on economic, social, institutional theories and concepts synthesis. The article is devoted to the study of theoretical regulations of existing international migration theories in the context of the evolution of scientists’ views on this phenomenon. The author found that the existing theories of international migration should be divided into three categories (microeconomic, macroeconomic, globalizational that contributes to their understanding in the context of implementation possibilities in migrational public administration practice. It allows to determine the theories which should be used for Ukrainian state migration policy constructing and eliminating or reducing the external migration negative effects.

Annual Report 2013-2014: Theoretical Studies of Nerve Agents Adsorbed on Surfaces

Science.gov (United States)

2014-07-08

magnesium oxide. Journal of Physical Chemistry B 2004, 108, 5294-5303. 7. Michalkova, A.; Paukku, Y.; Majumdar, D.; Leszczynski, J., Theoretical study...M.; Hyre, A. M., Ultraviolet Raman Spectra and Cross-Sections of the G-series Nerve Agents. Applied Spectroscopy 2008, 62, 1078-1083. 12. DaBell...mol) 24 2.3 Raman and DFT study of pyrocarbonate 2.3.1 In-situ Raman spectroscopic investigation The Li2CO3 and Na2CO3 eutectic mixture (52:48

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.

A review of theoretical and experimental studies underlying the thermal-hydraulic design of fast reactor fuel elements

International Nuclear Information System (INIS)

McAreavey, C.G.; Betts, C.

1979-01-01

The economic performance of fast reactors is closely linked to the achievable burn-up of heavy atoms, that is to the endurance life of the fuel pins. The safety case must also be concerned with the integrity of the cladding, since this is the primary containment envelope for fission products. It is thus important to ensure that cladding temperatures during reactor operation are limited to levels which incur no serious impairment of mechanical properties. The function of thermal-hydraulic analysis is to provide fuel element designers with the means of achieving this objective. This paper reviews the theoretical approaches which have been developed and applied in the UK in the design of LMFBR fuel and breeder sub-assemblies, control rods and experimental clusters. It also presents results of experimental studies undertaken to develop a better understanding of coolant flow distribution and mixing problems in these components, and to provide essential data for computer codes. Problem areas in this field are highlighted, particularly the difficulties arising due to irradiation induced distortions. Reference is made to the experimental and theoretical developments which are in progress, or may be required, to provide adequate predictions of fuel pin temperatures at high burn-up. (author)

A comparative study on dynamic mechanical performance of concrete and rock

Directory of Open Access Journals (Sweden)

Xia Zhengbing

2015-10-01

Full Text Available of underground cavities and field-leveling excavation. Dynamic mechanical performance of rocks has been gradually attached importance both in China and abroad. Concrete and rock are two kinds of the most frequently used engineering materials and also frequently used as experimental objects currently. To compare dynamic mechanical performance of these two materials, this study performed dynamic compression test with five different strain rates on concrete and rock using Split Hopkinson Pressure Bar (SHPB to obtain basic dynamic mechanical parameters of them and then summarized the relationship of dynamic compressive strength, peak strain and strain rate of two materials. Moreover, specific energy absorption is introduced to confirm dynamic damage mechanisms of concrete and rock materials. This work can not only help to improve working efficiency to the largest extent but also ensure the smooth development of engineering, providing rich theoretical guidance for development of related engineering in the future

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 ...

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

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

PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

International Nuclear Information System (INIS)

Saïl, K.; Bassou, G.; Gafour, M. H.; Miloua, F.

2015-01-01

Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E gap , V oc , and V bi ) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E ex ), the maximal absorption wavelength (λ max ), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs

PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

Energy Technology Data Exchange (ETDEWEB)

Saïl, K., E-mail: sailkari7@yahoo.com; Bassou, G. [Université Djillali Liabès, Laboratoire de Microscopie, Microanalyse de la Matière et Spectroscopie Moléculaire (L2MSM), Faculté des Sciences Exactes (Algeria); Gafour, M. H. [Centre Universitaire Ahmed Zabana de Rélizane, Institut des Sciences Exactes et Sciences de la Nature et de la Vie, Département de Chimie (Algeria); Miloua, F. [Université Djillali Liabès, Laboratoire de Microscopie, Microanalyse de la Matière et Spectroscopie Moléculaire (L2MSM), Faculté des Sciences Exactes (Algeria)

2015-12-15

Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E{sub gap}, V{sub oc}, and V{sub bi}) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E{sub ex}), the maximal absorption wavelength (λ{sub max}), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.

The social embeddedness of media use - Action theoretical contributions to the study of TV use in everyday life

NARCIS (Netherlands)

Westerik, H.

2009-01-01

Scholars in the field of communication research have extensively studied television viewing in general and watching television news in particular. The book looks at the subject from an integrative theoretical perspective. Based on Schutzean sociology and action theoretical approaches to media use,

Theoretical study of structure of electric field in helical toroidal plasmas

International Nuclear Information System (INIS)

Toda, S.; Itoh, K.

2001-06-01

A set of transport equations is analyzed, including the bifurcation of the electric field. The structure of the electric field is studied by use of the theoretical model for the anomalous transport diffusivities. The steep gradient of the electric field is obtained at the electric domain. The suppression of the anomalous transport diffusivity is studied in the presence of the strong shear of the electric field. The hard transition with the multiple ambipolar solutions is examined in the structure of the radial electric field. The details of the structure of the electric domain interface are investigated. (author)

Optimal pacing strategy: from theoretical modelling to reality in 1500-m speed skating.

Science.gov (United States)

Hettinga, F J; De Koning, J J; Schmidt, L J I; Wind, N A C; Macintosh, B R; Foster, C

2011-01-01

Athletes are trained to choose the pace which is perceived to be correct during a specific effort, such as the 1500-m speed skating competition. The purpose of the present study was to "override" self-paced (SP) performance by instructing athletes to execute a theoretically optimal pacing profile. Seven national-level speed-skaters performed a SP 1500-m which was analysed by obtaining velocity (every 100 m) and body position (every 200 m) with video to calculate total mechanical power output. Together with gross efficiency and aerobic kinetics, obtained in separate trials, data were used to calculate aerobic and anaerobic power output profiles. An energy flow model was applied to SP, simulating a range of pacing strategies, and a theoretically optimal pacing profile was imposed in a second race (IM). Final time for IM was ∼2 s slower than SP. Total power distribution per lap differed, with a higher power over the first 300 m for IM (637.0 (49.4) vs 612.5 (50.0) W). Anaerobic parameters did not differ. The faster first lap resulted in a higher aerodynamic drag coefficient and perhaps a less effective push-off. Experienced athletes have a well-developed performance template, and changing pacing strategy towards a theoretically optimal fast start protocol had negative consequences on speed-skating technique and did not result in better performance.

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

New tools and technology for the study of human performance in simulator experiments

International Nuclear Information System (INIS)

Droeivoldsmo, Asgeir

2004-04-01

The Halden Virtual Reality Centre has for the last four years reported a number of experiments in the area of real world application of virtual and augmented reality technology. The insights from these studies have been reviewed and reported as part of a PhD-thesis submitted at the Norwegian University of Science and Technology. This report is based on the thesis and contains a theoretical discussion of how the virtual and augmented reality technology could be used to extend human operator performance in control rooms to include co-operation with plant floor personnel and interaction with not already built equipment. This thesis suggests that new tools and technology can be used for production of relevant data and insights from the study of human performance in simulator and field experiments. It examines some of the theoretical perspectives behind data collection and human performance assessment, and argues for a high resemblance of the real world and use of subject matter expertise in simulator studies. A model is proposed, suggesting that human performance measurement should be tightly coupled to the topic of study and have a close connection to the time line. This coupling requires new techniques for continuous data collection, and eye movement tracking has been identified as a promising basis for this type of measures. One way of improving realism is to create virtual environments allowing for controlling more of the environment surrounding the test subjects. New application areas for virtual environments are discussed for use in control room and field studies. The combination of wearable computing, virtual and augmented (the use of computers to overlay virtual information onto the real world) reality provides many new possibilities to present information to operators. In two experiments, virtual and augmented reality techniques were used to visualise radiation fields for operators in a contaminated nuclear environment. This way the operators could train for

An experimental and theoretical kinetic study of the reaction of OH radicals with tetrahydrofuran

KAUST Repository

Giri, Binod

2016-06-24

Tetrahydrofuran (CHO, THF) and its alkylated derivatives of the cyclic ether family are considered to be promising future biofuels. They appear as important intermediates during the low-temperature oxidation of conventional hydrocarbon fuels and of heavy biofuels such as long-chain fatty acid methyl esters. The reaction of tetrahydrofuran with OH radicals was investigated in a shock tube, over a temperature range of 800-1340 K and at pressures near 1.5 bar. Hydroxyl radicals were generated by the rapid thermal decomposition of tert-butyl hydroperoxide, and a UV laser absorption technique was used to monitor the mole fraction of OH radicals. High-level CCSD(T)/cc-pV(D,T)Z//MP2/aug-cc-pVDZ quantum chemical calculations were performed to explore the chemistry of the THF+OH reaction system. Our calculations reveal that the THF+OH (R1) reaction proceeds via either direct or indirect H-abstraction from various sites, leading to the formation of tetrahydrofuran-2-yl (THF-R2) or tetrahydrofuran-3-yl (THF-R3) radicals and water. Theoretical kinetic analysis revealed that both channels are important under conditions relevant to combustion. To our knowledge, this is the first direct experimental and theoretical kinetic study of the reaction of tetrahydrofuran with OH radicals at high temperatures. The following theoretical rate expressions (in units of cmmols) are recommended for combustion modeling in the temperature range 800-1350 K: . k1(T)=4.11×1040.16em0ex(TK)2.69exp(1316.80.16em0exKT)2.em0ex0.16em0ex(THF+OH→Products) . k2(T)=6.930.16em0ex×10110.16em0ex(TK)0.41exp(-106.80.16em0exKT)2.em0ex0.16em0ex(THF+OH→THF-R20.16em0ex+H2O) . k3(T)=4.120.16em0ex×1030.16em0ex(TK)3.02exp(456.90.16em0exKT)2.em0ex0.16em0ex(THF+OH→THF-R30.16em0ex+H2O) . .

Performative studies in the actor-network theory (“technological performativity” in works of G. Kien

Directory of Open Access Journals (Sweden)

E A Goryacheva

2013-12-01

Full Text Available The article considers some theoretical and methodological prerequisites of shaping the concept of «technological performativity» in the works of modern researcher G. Kien whose approach can be characterized as interdisciplinary. Among the numerous existing preconditions of this concept, the author focuses primarily on G. Austin`s theory of speech acts, as well as G. Butler`s gender studies.

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.

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.)

Information theoretic learning Renyi's entropy and Kernel perspectives

CERN Document Server

Principe, Jose C

2010-01-01

This book presents the first cohesive treatment of Information Theoretic Learning (ITL) algorithms to adapt linear or nonlinear learning machines both in supervised or unsupervised paradigms. ITL is a framework where the conventional concepts of second order statistics (covariance, L2 distances, correlation functions) are substituted by scalars and functions with information theoretic underpinnings, respectively entropy, mutual information and correntropy. ITL quantifies the stochastic structure of the data beyond second order statistics for improved performance without using full-blown Bayesi

Pragmatic impact of workplace ostracism: toward a theoretical model

Directory of Open Access Journals (Sweden)

Amer Ali Al-Atwi

2017-07-01

Full Text Available Purpose - The purpose of this paper is to extend the ostracism literature by exploring the pragmatic impact of ostracism on performance. Design/methodology/approach - Ostracism workplace, social relations and empowerment structures are discussed. The paper then develops a theoretical framework that explains why and under what conditions workplace ostracism undermines employees’ performance. The author proposes that empowerment structures mediate the link between ostracism and in-role and extra-role performance. In addition, it was proposed that relational links buffer the negative relationship between ostracism and empowerment structures on performance and weaken the negative indirect effect of ostracism on performance. Findings - The theoretical arguments provide support for the model showing that empowerment structures mediate the relationship between ostracism and performance, and the mediation effect only occurred when external links were high but not when external links were low. Originality/value - The author has expanded the extant literature by answering recent calls for research exploring the pragmatic impact of workplace ostracism where past research has typically focused solely on the psychological impacts such as psychological needs.

Theoretical and experimental study of a small unit for solar desalination using flashing process

International Nuclear Information System (INIS)

Nafey, A. Safwat; Mohamad, M.A.; El-Helaby, S.O.; Sharaf, M.A.

2007-01-01

A small unit for water desalination by solar energy and a flash evaporation process is investigated. The system is built at the Faculty of Petroleum and Mining Engineering at Suez, Egypt. The system consists of a solar water heater (flat plate solar collector) working as a brine heater and a vertical flash unit that is attached with a condenser/preheater unit. In this work, the system is investigated theoretically and experimentally at different real environmental conditions along Julian days of one year (2005). A mathematical model is developed to calculate the productivity of the system under different operating conditions. The BIRD's model for the calculation of solar insolation is used to predict the solar insolation instantaneously. Also, the solar insolation is measured by a highly sensitive digital pyranometer. Comparison between the theoretical and experimental results is performed. The average accumulative productivity of the system in November, December and January ranged between 1.04 to 1.45 kg/day/m 2 . The average summer productivity ranged between 5.44 to 7 kg/day/m 2 in July and August and 4.2 to 5 kg/day/m 2 in June

Theoretical and experimental study of a small unit for solar desalination using flashing process

Energy Technology Data Exchange (ETDEWEB)

Nafey, A. Safwat; El-Helaby, S.O.; Sharaf, M.A. [Department of Engineering Science, Faculty of Petroleum and Mining Engineering, Suez Canal University, Suez 43522 (Egypt); Mohamad, M.A. [Solar Energy Department, National Research Center, Cairo (Egypt)

2007-02-15

A small unit for water desalination by solar energy and a flash evaporation process is investigated. The system is built at the Faculty of Petroleum and Mining Engineering at Suez, Egypt. The system consists of a solar water heater (flat plate solar collector) working as a brine heater and a vertical flash unit that is attached with a condenser/preheater unit. In this work, the system is investigated theoretically and experimentally at different real environmental conditions along Julian days of one year (2005). A mathematical model is developed to calculate the productivity of the system under different operating conditions. The BIRD's model for the calculation of solar insolation is used to predict the solar insolation instantaneously. Also, the solar insolation is measured by a highly sensitive digital pyranometer. Comparison between the theoretical and experimental results is performed. The average accumulative productivity of the system in November, December and January ranged between 1.04 to 1.45 kg/day/m{sup 2}. The average summer productivity ranged between 5.44 to 7 kg/day/m{sup 2} in July and August and 4.2 to 5 kg/day/m{sup 2} in June. (author)

[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.

Theoretical and experimental analysis of daylight performance for various shading systems

Energy Technology Data Exchange (ETDEWEB)

Tsangrassoulis, A [Group Building Enviromental Studies, Lab. of Meteorology, Dept. of Applied Physics, Univ. of Athens (Greece); Santamouris, M [Group Building Enviromental Studies, Lab. of Meteorology, Dept. of Applied Physics, Univ. of Athens (Greece); Asimakopoulos, D [Group Building Enviromental Studies, Lab. of Meteorology, Dept. of Applied Physics, Univ. of Athens (Greece)

1997-12-31

The daylight coefficient approach is used for the theoretical analysis of various shading systems. Once a set of these coefficients has been calculated, it is very easy to calculate illuminance in the interior of a room under various sky luminance distributions. The present paper examines a method based on daylight coefficients to evaluate daylight in the interior of a room. The method is compared with existing radiosity and ray-tracing methods. The examined method is experimentaly validated using measurements obtained in a PASSYS test-cell equipped with shading devices. (orig.)

A combined theoretical and experimental study on the oxygenated graphitic carbon nitride as a promising sulfur host for lithium-sulfur batteries

Science.gov (United States)

He, Feng; Li, Kai; Yin, Cong; Ding, Yingchun; Tang, Hao; Wang, Ying; Wu, Zhijian

2018-01-01

To effectively restrain the dissolution of soluble polysulfides and fully utilize the active sulfur materials in lithium-sulfur (Li-S) batteries, host materials with unique compositions and porous structures have been pursued. Herein, we have investigated the mechanism of the excellent activity of oxygenated g-C3N4 for Li-S batteries from theoretical perspective, and the further experiment confirms that our O-g-C3N4-S cathode exhibits much better electrochemical performance compared with those in previous reports. Our DFT calculations reveal that the oxygenated material has better electrical conductivity and stronger adsorption ability with the Li2Sx species compared with the pristine g-C3N4 and other two-dimensional (2D) materials. Furthermore, we have confirmed experimentally that the O-g-C3N4-S composite cathode exhibits excellent electrochemical performance in Li-S batteries with high reversible discharge capacity of 1030 mAh g-1 after 100 cycles at 0.2 C, great rate capability with the discharge capacity of 364 mAh g-1 even at 5.0 C, and outstanding long-term cyclic stability with the discharge capacity of 465 mAh g-1 after 1000 cycles at 1.0 C (capacity decay was only 0.046% per cycle). Our results also suggest that theoretical study will play a significant role in predicting and screening novel materials with better performance.

A generalized theoretical framework for the description of spin decoupling in solid-state MAS NMR: Offset effect on decoupling performance

Energy Technology Data Exchange (ETDEWEB)

Tan, Kong Ooi; Meier, Beat H., E-mail: beme@ethz.ch, E-mail: maer@ethz.ch; Ernst, Matthias, E-mail: beme@ethz.ch, E-mail: maer@ethz.ch [Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland); Agarwal, Vipin [Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland); TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsinghi, Hyderabad 500 075 (India)

2016-09-07

We present a generalized theoretical framework that allows the approximate but rapid analysis of residual couplings of arbitrary decoupling sequences in solid-state NMR under magic-angle spinning conditions. It is a generalization of the tri-modal Floquet analysis of TPPM decoupling [Scholz et al., J. Chem. Phys. 130, 114510 (2009)] where three characteristic frequencies are used to describe the pulse sequence. Such an approach can be used to describe arbitrary periodic decoupling sequences that differ only in the magnitude of the Fourier coefficients of the interaction-frame transformation. It allows a ∼100 times faster calculation of second-order residual couplings as a function of pulse sequence parameters than full spin-dynamics simulations. By comparing the theoretical calculations with full numerical simulations, we show the potential of the new approach to examine the performance of decoupling sequences. We exemplify the usefulness of this framework by analyzing the performance of commonly used high-power decoupling sequences and low-power decoupling sequences such as amplitude-modulated XiX (AM-XiX) and its super-cycled variant SC-AM-XiX. In addition, the effect of chemical-shift offset is examined for both high- and low-power decoupling sequences. The results show that the cross-terms between the dipolar couplings are the main contributions to the line broadening when offset is present. We also show that the SC-AM-XIX shows a better offset compensation.

A generalized theoretical framework for the description of spin decoupling in solid-state MAS NMR: Offset effect on decoupling performance.

Science.gov (United States)

Tan, Kong Ooi; Agarwal, Vipin; Meier, Beat H; Ernst, Matthias

2016-09-07

We present a generalized theoretical framework that allows the approximate but rapid analysis of residual couplings of arbitrary decoupling sequences in solid-state NMR under magic-angle spinning conditions. It is a generalization of the tri-modal Floquet analysis of TPPM decoupling [Scholz et al., J. Chem. Phys. 130, 114510 (2009)] where three characteristic frequencies are used to describe the pulse sequence. Such an approach can be used to describe arbitrary periodic decoupling sequences that differ only in the magnitude of the Fourier coefficients of the interaction-frame transformation. It allows a ∼100 times faster calculation of second-order residual couplings as a function of pulse sequence parameters than full spin-dynamics simulations. By comparing the theoretical calculations with full numerical simulations, we show the potential of the new approach to examine the performance of decoupling sequences. We exemplify the usefulness of this framework by analyzing the performance of commonly used high-power decoupling sequences and low-power decoupling sequences such as amplitude-modulated XiX (AM-XiX) and its super-cycled variant SC-AM-XiX. In addition, the effect of chemical-shift offset is examined for both high- and low-power decoupling sequences. The results show that the cross-terms between the dipolar couplings are the main contributions to the line broadening when offset is present. We also show that the SC-AM-XIX shows a better offset compensation.

Natural Carbonized Sugar as a Low-Temperature Ammonia Sensor Material: Experimental, Theoretical, and Computational Studies.

Science.gov (United States)

Ghule, Balaji G; Shaikh, Shoyebmohamad; Ekar, Satish U; Nakate, Umesh T; Gunturu, Krishna Chaitanya; Shinde, Nanasaheb M; Naushad, Mu; Kim, Kwang Ho; O'Dwyer, Colm; Mane, Rajaram S

2017-12-13

Carbonized sugar (CS) has been synthesized via microwave-assisted carbonization of market-quality tabletop sugar bearing in mind the advantages of this synthesis method, such as being useful, cost-effective, and eco-friendly. The as-prepared CS has been characterized for its morphology, phase purity, type of porosity, pore-size distribution, and so on. The gas-sensing properties of CS for various oxidizing and reducing gases are demonstrated at ambient temperature, where we observe good selectivity toward liquid ammonia among other gases. The highest ammonia response (50%) of a CS-based sensor was noted at 80 °C for 100 ppm concentration. The response and recovery times of the CS sensor are 180 and 216 s, respectively. This unveiling ammonia-sensing study is explored through a plausible theoretical mechanism, which is further well-supported by computational modeling performed using density function theory. The effect of relative humidity on the CS sensor has also been studied at ambient temperature, which demonstrated that the minimum and maximum (20-100%) relative humidity values revealed 16 and 62% response, respectively.

Performance study of solar cell arrays based on a Trough Concentrating Photovoltaic/Thermal system

International Nuclear Information System (INIS)

Li, Ming; Ji, Xu; Li, Guoliang; Wei, Shengxian; Li, YingFeng; Shi, Feng

2011-01-01

Highlights: → The performances of solar cell arrays based on a Trough Concentrating Photovoltaic/Thermal (TCPV/T) system have been studied. → The optimum concentration ratios for the single crystalline silicon cell, the Super cells and the GaAs cells were studied by experiments. → The influences between the solar cell's performance and the series resistances, the working temperature, solar irradiation intensity were explored. - Abstract: The performances of solar cell arrays based on a Trough Concentrating Photovoltaic/Thermal (TCPV/T) system have been studied via both experiment and theoretical calculation. The I-V characteristics of the solar cell arrays and the output performances of the TCPV/T system demonstrated that among the investigated four types of solar cell arrays, the triple junction GaAs cells possessed good performance characteristics and the polysilicon cells exhibited poor performance characteristics under concentrating conditions. The optimum concentration ratios for the single crystalline silicon cell, the Super cells and the GaAs cells were also studied by experiments. The optimum concentration ratios for the single crystalline silicon cells and Super cells were 4.23 and 8.46 respectively, and the triple junction GaAs cells could work well at higher concentration ratio. Besides, some theoretical calculations and experiments were performed to explore the influences of the series resistances and the working temperature. When the series resistances R s changed from 0 Ω to 1 Ω, the maximum power P m of the single crystalline silicon, the polycrystalline silicon, the Super cell and the GaAs cell arrays decreased by 67.78%, 74.93%, 77.30% and 58.07% respectively. When the cell temperature increased by 1 K, the short circuit current of the four types of solar cell arrays decreased by 0.11818 A, 0.05364 A, 0.01387 A and 0.00215 A respectively. The research results demonstrated that the output performance of the solar cell arrays with lower

Theoretical concepts of X-ray nanoscale analysis theory and applications

CERN Document Server

Benediktovitch, Andrei; Ulyanenkov, Alexander

2013-01-01

This book provides a concise survey of modern theoretical concepts of X-ray materials analysis. The principle features of the book are: basics of X-ray scattering, interaction between X-rays and matter and new theoretical concepts of X-ray scattering. The various X-ray techniques are considered in detail: high-resolution X-ray diffraction, X-ray reflectivity, grazing-incidence small-angle X-ray scattering and X-ray residual stress analysis. All the theoretical methods presented use the unified physical approach. This makes the book especially useful for readers learning and performing data ana

An experimental and theoretical study of reaction mechanisms between nitriles and hydroxylamine.

Science.gov (United States)

Vörös, Attila; Mucsi, Zoltán; Baán, Zoltán; Timári, Géza; Hermecz, István; Mizsey, Péter; Finta, Zoltán

2014-10-28

The industrially relevant reaction between nitriles and hydroxylamine yielding amidoximes was studied in different molecular solvents and in ionic liquids. In industry, this procedure is carried out on the ton scale in alcohol solutions and the above transformation produces a significant amount of unexpected amide by-product, depending on the nature of the nitrile, which can cause further analytical and purification issues. Although there were earlier attempts to propose mechanisms for this transformation, the real reaction pathway is still under discussion. A new detailed reaction mechanistic explanation, based on theoretical and experimental proof, is given to augment the former mechanisms, which allowed us to find a more efficient, side-product free procedure. Interpreting the theoretical results obtained, it was shown that the application of specific imidazolium, phosphonium and quaternary ammonium based ionic liquids could decrease simultaneously the reaction time while eliminating the amide side-product, leading to the targeted product selectively. This robust and economic procedure now affords a fast, selective amide free synthesis of amidoximes.

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.

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

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.

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

Theoretical investigation of solar humidification-dehumidification desalination system using parabolic trough concentrators

International Nuclear Information System (INIS)

Mohamed, A.M.I.; El-Minshawy, N.A.

2011-01-01

Highlights: → We evaluated the performance of sea water HDD system powered by solar PTC. → The proposed design to the expected desalination plant performance was introduced. → The collector thermal efficiency was a function of solar radiation value. → The highest fresh water productivity is found to be in the summer season. → The production time reaches 42% of the day time in the summer season. - Abstract: This paper deals with the status of solar energy as a clean and renewable energy applications in desalination. The object of this research is to theoretically investigate the principal operating parameters of a proposed desalination system based on air humidification-dehumidification principles. A parabolic trough solar collector is adapted to drive and optimize the considered desalination system. A test set-up of the desalination system was designed and a theoretical simulation model was constructed to evaluate the performance and productivity of the proposed solar humidification-dehumidification desalination system. The theoretical simulation model was developed in which the thermodynamic models of each component of the considered were set up respectively. The study showed that, parabolic trough solar collector is the suitable to drive the proposed desalination system. A comparison study had been presented to show the effect of the different parameters on the performance and the productivity of the system. The productivity of the proposed system showed also an increase with the increase of the day time till an optimum value and then decreased. The highest fresh water productivity is found to be in the summer season, when high direct solar radiation and long solar time are always expected. The production time reaches a maximum value in the summer season, which is 42% of the day.

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.

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

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.

Theoretical storage capacity for solar air pretreatment liquid collector/regenerator

Energy Technology Data Exchange (ETDEWEB)

Peng, Donggen; Zhang, Xiaosong; Yin, Yonggao [School of Energy and Environment, Southeast University, Nanjing 210096 (China)

2008-08-15

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}. At T{sub r} = 60{sup o}C and X{sub in} 2.33 kg/kg, theoretical calculation discovers when Y{sub in} drops from 29 to 14 g/kg, the SC{sub max} increase 50% compared with ASMR{sup *} being around 26-27. 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.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. (author)

Comparative evaluation of HD 2D/3D laparoscopic monitors and benchmarking to a theoretically ideal 3D pseudodisplay: even well-experienced laparoscopists perform better with 3D.

Science.gov (United States)

Wilhelm, D; Reiser, S; Kohn, N; Witte, M; Leiner, U; Mühlbach, L; Ruschin, D; Reiner, W; Feussner, H

2014-08-01

Though theoretically superior to standard 2D visualization, 3D video systems have not yet achieved a breakthrough in laparoscopy. The latest 3D monitors, including autostereoscopic displays and high-definition (HD) resolution, are designed to overcome the existing limitations. We performed a randomized study on 48 individuals with different experience levels in laparoscopy. Three different 3D displays (glasses-based 3D monitor, autostereoscopic display, and a mirror-based theoretically ideal 3D display) were compared to a 2D HD display by assessing multiple performance and mental workload parameters and rating the subjects during a laparoscopic suturing task. Electromagnetic tracking provided information on the instruments' pathlength, movement velocity, and economy. The usability, the perception of visual discomfort, and the quality of image transmission of each monitor were subjectively rated. Almost all performance parameters were superior with the conventional glasses-based 3D display compared to the 2D display and the autostereoscopic display, but were often significantly exceeded by the mirror-based 3D display. Subjects performed a task faster and with greater precision when visualization was achieved with the 3D and the mirror-based display. Instrument pathlength was shortened by improved depth perception. Workload parameters (NASA TLX) did not show significant differences. Test persons complained of impaired vision while using the autostereoscopic monitor. The 3D and 2D displays were rated user-friendly and applicable in daily work. Experienced and inexperienced laparoscopists profited equally from using a 3D display, with an improvement in task performance about 20%. Novel 3D displays improve laparoscopic interventions as a result of faster performance and higher precision without causing a higher mental workload. Therefore, they have the potential to significantly impact the further development of minimally invasive surgery. However, as shown by the

Theoretical solid state physics

International Nuclear Information System (INIS)

Anon.

1977-01-01

Research activities at ORNL in theoretical solid state physics are described. Topics covered include: surface studies; particle-solid interactions; electronic and magnetic properties; and lattice dynamics

Experimental and theoretical study of particle transport in the TCV Tokamak

International Nuclear Information System (INIS)

Fable, E.

2009-06-01

The main scope of this thesis work is to compare theoretical models with experimental observations on particle transport in particular regimes of plasma operation from the Tokamak à Configuration Variable (TCV) located at CRPP–EPFL in Lausanne. We introduce the main topics in Tokamak fusion research and the challenging problems in the first Chapter. A particular attention is devoted to the modelling of heat and particle transport. In the second Chapter the experimental part is presented, including an overview of TCV capabilities, a brief review of the relevant diagnostic systems, and a discussion of the numerical tools used to analyze the experimental data. In addition, the numerical codes that are used to interpret the experimental data and to compare them with theoretical predictions are introduced. The third Chapter deals with the problem of understanding the mechanisms that regulate the transport of energy in TCV plasmas, in particular in the electron Internal Transport Barrier (eITB) scenario. A radial transport code, integrated with an external module for the calculation of the turbulence-induced transport coefficients, is employed to reproduce the experimental scenario and to understand the physics at play. It is shown how the sustainment of an improved confinement regime is linked to the presence of a reversed safety factor profile. The improvement of confinement in the eITB regime is visible in the energy channel and in the particle channel as well. The density profile shows strong correlation with the temperature profile and has a large local logarithmic gradient. This is an important result obtained from the TCV eITB scenario analysis and is presented in the fourth Chapter. In the same chapter we present the estimate of the particle diffusion and convection coefficients obtained from density transient experiments performed in the eITB scenario. The theoretical understanding of the strong correlation between density and temperature observed in the e

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.

[Social determinants of odontalgia in epidemiological studies: theoretical review and proposed conceptual model].

Science.gov (United States)

Bastos, João Luiz Dornelles; Gigante, Denise Petrucci; Peres, Karen Glazer; Nedel, Fúlvio Borges

2007-01-01

The epidemiological literature has been limited by the absence of a theoretical framework reflecting the complexity of causal mechanisms for the occurrence of health phenomena / disease conditions. In the field of oral epidemiology, such lack of theory also prevails, since dental caries the leading topic in oral research has been often studied through a biological and reductionist viewpoint. One of the most important consequences of dental caries is dental pain (odontalgia), which has received little attention in studies with sophisticated theoretical models and powerful designs to establish causal relationships. The purpose of this study is to review the scientific literature on the determinants of odontalgia and to discuss theories proposed for the explanation of the phenomenon. Conceptual models and emerging theories on the social determinants of oral health are revised, in an attempt to build up links with the bio-psychosocial pain model, proposing a more elaborate causal model for odontalgia. The framework suggests causal pathways between social structure and oral health through material, psychosocial and behavioral pathways. Aspects of the social structure are highlighted in order to relate them to odontalgia, stressing their importance in discussions of causal relationships in oral health research.

Characterizing the paramagnetic behavior of Cu{sup 2+} doped nickel(II) dipicolinato by using theoretical and experimental EPR and UV–vis studies

Energy Technology Data Exchange (ETDEWEB)

Yıldırım, İlkay [Department of Radiotherapy, Vocational School of Health Services, Biruni University, Topkapı, 34010 Istanbul (Turkey); Çelik, Yunus [Department of Physics, Faculty of Arts and Science, Ondokuz Mayıs University, Atakum, 55139 Samsun (Turkey); Karabulut, Bünyamin, E-mail: bbulut@omu.edu.tr [Department of Computer Engineering, Faculty of Engineering, Ondokuz Mayıs University, Atakum, 55139 Samsun (Turkey)

2016-02-15

In this study, the paramagnetism in bis(hydrogeno pyridine-2,6-dicarboxylato) nickel(II) trihydrate, [Ni(Hdpc){sub 2}]·3H{sub 2}O, has been investigated after doping the sample with Cu{sup 2+} ions. The g and hyperfine parameters were obtained by electron paramagnetic resonance (EPR) experiments performed at ambient temperature. The study shows that Cu{sup 2+} ion defects the structure and exists interstitially in the lattice having a distorted local environment. It also shows the existence of two magnetically inequivalent Cu{sup 2+} sites. Experimental values for both EPR and optical spectrum studies were verified by using the appropriate theoretical approaches.

Explaining the Evolution of Performance Measures - A Dual Case-Study Approach

Directory of Open Access Journals (Sweden)

Mohammed Salloum

2013-07-01

Full Text Available Few empirical studies have examined how performance measures change in practice and the driving forces behind this change. The existing body of literature has taken a prescriptive approach to how managers and organisations ought to manage change in performance measures without any concern for studying the phenomenon itself and thus a theoretical gap exists. With this gap in mind, the purpose of this paper is to outline how and why the performance measures have changed at two case companies over the time period 2008-2011. In order to fulfil the purpose of this paper two case studies at two different case companies have been conducted. The choice of data collection method is justified by the ambition to attain an in-depth and holistic understanding of the phenomenon. For each case, the data collection was based on four components: an interview study, analysis of archived data, documentation and direct observations. In total, 28 interviews were conducted, 14 at each case company. The empirical findings exhibit that the performance measures are exposed to continuous and considerable change from several perspectives. The measurement scopes at both case companies are steadily expanding, the individual performance measures are constantly replaced and their characteristics are continuously altered. An array of change triggers has been identified in the empirical findings. In contrast to what is advocated in literature, the findings illustrate that the most frequent reason for change is the will to improve the performance measures, the measurement process and the overall performance rather than changing internal and external environments. There are several challenges that need to be addressed in the future research agenda.

Theoretical and experimental studies on the daily accumulative heat gain from cool roofs

International Nuclear Information System (INIS)

Qin, Yinghong; Zhang, Mingyi; Hiller, Jacob E.

2017-01-01

Cool roofs are gaining popularity as passive building cooling techniques, but the correlation between energy savings and rooftop albedo has not been understood completely. Here we theoretically model the daily accumulative inward heat (DAIH) from building roofs with different albedo values, correlating the heat gain of the building roof to both the rooftop albedo and the incident solar radiation. According to this model, the DAIH increases linearly with the daily zenith solar radiation, but decreases linearly with the rooftop albedo. A small building cell was constructed to monitor the heat gain of the building under the conditions of non-insulated and insulated roofs. The observational DAIH is highly coincident with the theoretical one, validating the theoretical model. It was found that insulating the roof, increasing the rooftop albedo, or both options can effectively curtail the heat gain in buildings during the summer season. The proposed theoretical model would be a powerful tool for evaluating the heat gain of the buildings and estimating the energy savings potential of high-reflective cool roofs. - Highlights: • Daily accumulative heat gain from a building roof is theoretically modeled. • Daily accumulative heat gain from a building roof increases linearly with rooftop absorptivity. • Increasing the roof insulation tapers the effect of the rooftop absorptivity. • The theoretical model is powerful for estimating energy savings of reflective roofs.

A theoretical and shock tube kinetic study on hydrogen abstraction from phenyl formate.

Science.gov (United States)

Ning, Hongbo; Liu, Dapeng; Wu, Junjun; Ma, Liuhao; Ren, Wei; Farooq, Aamir

2018-06-12

The hydrogen abstraction reactions of phenyl formate (PF) by different radicals (H/O(3P)/OH/HO2) were theoretically investigated. We calculated the reaction energetics for PF + H/O/OH using the composite method ROCBS-QB3//M06-2X/cc-pVTZ and that for PF + HO2 at the M06-2X/cc-pVTZ level of theory. The high-pressure limit rate constants were calculated using the transition state theory in conjunction with the 1-D hindered rotor approximation and tunneling correction. Three-parameter Arrhenius expressions of rate constants were provided over the temperature range of 500-2000 K. To validate the theoretical calculations, the overall rate constants of PF + OH → Products were measured in shock tube experiments at 968-1128 K and 1.16-1.25 atm using OH laser absorption. The predicted overall rate constants agree well with the shock tube data (within 15%) over the entire experimental conditions. Rate constant analysis indicates that the H-abstraction at the formic acid site dominates the PF consumption, whereas the contribution of H-abstractions at the aromatic ring increases with temperature. Additionally, comparisons of site-specific H-abstractions from PF with methyl formate, ethyl formate, benzene, and toluene were performed to understand the effects of the aromatic ring and side-chain substituent on H-abstraction rate constants.

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.

Optimal pacing strategy: From theoretical modeling to reality in 1500m speed skating

NARCIS (Netherlands)

Hettinga, F.J.; de Koning, J.J.; Schmidt, L.J.I.; Wind, N.A.C.; McIntosh, B.; Foster, C.

2011-01-01

Purpose: Athletes are trained to choose the pace which is perceived to be correct during a specific effort, such as the 1500-m speed skating competition. The purpose of the present study was to "override" self-paced (SP) performance by instructing athletes to execute a theoretically optimal pacing

Optimal pacing strategy : from theoretical modelling to reality in 1500-m speed skating

NARCIS (Netherlands)

Hettinga, F. J.; De Koning, J. J.; Schmidt, L. J. I.; Wind, N. A. C.; MacIntosh, B. R.; Foster, C.

Purpose Athletes are trained to choose the pace which is perceived to be correct during a specific effort, such as the 1500-m speed skating competition. The purpose of the present study was to "override" self-paced (SP) performance by instructing athletes to execute a theoretically optimal pacing

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

Theoretical study of the pressure dependent rate constants of the thermal decomposition of β-propiolactone

Directory of Open Access Journals (Sweden)

Abolfazl Shiroudi

2015-09-01

Full Text Available A theoretical study of the thermal decomposition of β-propiolactone is carried out using ab initio molecular orbital (MO methods at the MP2/6-311+G∗∗ level and Rice–Ramsperger–Kassel–Marcus (RRKM theory. The reported experimental results showed that decomposition of β-propiolactone occurred by three competing homogeneous and first order reactions. For the three reactions, the calculation was also performed at the MP2/6-311+G∗∗ level of theory, as well as by single-point calculations at the B3LYP/6-311+G∗∗//MP2/6-311+G∗∗, and MP4/6-311+G∗∗//MP2/6-311+G∗∗ levels of theory. The fall-off pressures for the decomposition in these reactions are found to be 2.415, 9.423 × 10−2 and 3.676 × 10−3 mmHg, respectively.

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.

Theoretical analysis of recirculation zone and buffer zone in the ADS windowless spallation target

International Nuclear Information System (INIS)

Liu, Jie; Pan, Chang-zhao; Tong, Jian-fei; Lu, Wen-qiang

2015-01-01

Highlights: • Height of recirculation zone is very important in windowless target design. • A theoretical formula for the height is derived based on the Bernoulli equation. • Numerical simulation for the LBE is performed and the height of recirculation zone is also obtained. • The theoretically-derived simulation-predicted recirculation zone heights agree with each other very well and the theoretical derivation is proved to be correct. - Abstract: The thermo-hydraulic analysis including reduction of the height of recirculation zone and stability of the free surface is very important in the design and optimization of ADS windowless spallation targets. In the present study, the Bernoulli equation is used to analyze the entire flow process in the target. Formulae for the height of the recirculation zone and the buffer zone are both obtained explicitly. Furthermore, numerical simulation for the heavy metal lead–bismuth eutectic liquid and vapor with cavitation phase change is also performed, and a novel method to calculate the height of the recirculation zone is put forward. By comparison of the theoretical formulae and numerical results, it is clearly shown that they agree with each other very well, and the heights predicted by the two methods are both determined by their own upstream flow parameters

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

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.

Overview. Department of Theoretical Physics. Section 4

Energy Technology Data Exchange (ETDEWEB)

Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)

1995-12-31

Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy {pi}{pi} and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S{sub p}(6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars.

Overview. Department of Theoretical Physics. Section 4

Energy Technology Data Exchange (ETDEWEB)

Kwiecinski, J [Institute of Nuclear Physics, Cracow (Poland)

1996-12-31

Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy {pi}{pi} and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S{sub p}(6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars.

Overview. Department of Theoretical Physics. Section 4

International Nuclear Information System (INIS)

Kwiecinski, J.

1995-01-01

Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy ππ and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S p (6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars

Corruption and Economic Development in Nigeria: A Theoretical ...

African Journals Online (AJOL)

Corruption and Economic Development in Nigeria: A Theoretical Review. ... By using a theoretical method of analysis, the study reveals that corruption has been a deterrent to economic development in Nigeria. ... Section two discusses the theoretical and conceptual issues in corruption and economic development. Section ...

Synthesis, X-Ray diffraction, theoretical and anti-bacterial studies of bis-thiourea secondary amine

Science.gov (United States)

Fakhar, Imran; Hussien, Nasry Jassim; Sapari, Suhaila; Bloh, Anmar Hameed; Yusoff, Siti Fairus Mohd; Hasbullah, Siti Aishah; Yamin, Bohari Mohammad; Mutalib, Sahilah Abdul; Shihab, Mehdi Salih; Yousif, Emad

2018-05-01

N1,N4-Bis{(2-hydroxyethyl)(methyl)carbamothioyl}terephthalamide (1A) was synthesized by reacting terephthaloyl chloride and ammonium thiocyanate and the product was reacted with 2-Methyl amino ethanol to afford the final product. The product was characterized by Infra Red, Nuclear Magnetic Resonance and Electrospray Ionization mass Spectrometric techniques. The crystal was obtained by recrystallization from DMSO by slow evaporation technique. The X-ray studies reveal that (1A) is crystallized in monoclinic system with space group P 21/n, a = 6.9727(9), b = 17.649(2), c = 8.2629(11), α = 90, β = 112.329(4), γ = 90. Z = 2 and V = 940.6(2). In the crystal structure, the molecules are linked by O(1) … H(1) … S(1), and O(1) … H(1) … O(2) intermolecular H-bonds forming a 3-D network. In addition, the antibacterial activities against four different strains of bacteria and theoretical evaluation for the stable geometries for (1A) has been performed using semi-empirical calculations of PM3 method.

Study on Effects of Incentive Factors on supply chain Performance in E-commerce Environment

Directory of Open Access Journals (Sweden)

Mu Huiping

2017-01-01

Full Text Available The past studies aimed at the effects which related incentive factors of supply chain mad-e on supply chain performance are mostly concentrated on the manufacturing sector,Few literature regards the e-commerce system leading enterprise as the core enterprise of supply chain. In the e-commerce environment, supply contract, trust, relationship commitment is regarded as a motivating factor in Inter-enterprise supply chain and the operating conditions with suppliers, financial situation of enterprises in two dimensions are used to measure the performance of the supply chain, and then construct the theoretical model assumptions .Using structural equation modeling empirical analysis,the results show that the supply contract, trust, relationship commitment have significant positive effects on suppliers operating performance and supply contracts have a significant positive impact on corporate financial performance; Effects of trust, relationship commitment and supplier operational performance on corporate financial performance are not significant.

Studies of the effects of control bandwidth and dark-hole size on the HCIT contrast performance

Science.gov (United States)

Sidick, Erkin; Shaklan, Stuart; Balasubramanian, Kunjithapatham; Cady, Eric

2015-09-01

We have carried out both theoretical and experimental studies of the sensitivity of dark hole contrast to the control bandwidth and dark-hole dimensions in high-contrast broadband stellar coronagraphy. We have evaluated the performance of DM actuator solutions in the presence of occulting mask defects using one to five 2%-wide bands spanning a 10% bandpass. We have also investigated the dependence of the HCIT contrast performance on the size of dark-hole area including large dark holes formed at the Nyquist limit of the DM.

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.

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

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.

Theoretical study of hydrogen adsorption of graphene and carbon nanotubes decorated with palladium

International Nuclear Information System (INIS)

Lopez Corral, Ignacio; German, Estefania; Volpe, Maria A; Brizuela, Graciela; Juan, Alfredo

2008-01-01

Since their discovery in 1991, carbon nanotubes (CNT) have awakened great interest in materials science thanks to their extraordinary structural, electronic and mechanical properties which facilitate their application in many different areas. One of the most promising applications is the possibility of using CNT to store hydrogen for use in small scale fuel cells. Unfortunately, experimental studies performed some years ago have often led to controversial conclusions, causing a continuing debate that has still not been resolved. The most recent work suggests that the storage of hydrogen for practical purposes can be achieved with CNT decorated with transition metals, for example Pd. In this context, theoretical modeling methods have to be used for a detailed understanding of the influence and scope of this type of modification in the interaction of the nanotubes with atomic or molecular hydrogen. This work studied hydrogen adsorption in single-walled carbon nanotubes (SWCNT) doped with Pd atoms, using density functional theory (DFT) and semi-empirical methods. As a preliminary approximation to the system a graphene sheet was used, modeled with a 190 atom cluster of C in a hexagonal arrangement, on which a single Pd atom was placed in adsorption sites. Then C 190 clusters were used to simulate two different types of SWCNT: the zigzag SWCNT of quirality (10.0) and the armchair SWCNT of quirality (5.5), both decorated similarly on the graphene. Geometric optimization procedures for the system's different components were carried out with these models, and then the changes produced during the adsorption process in the electronic occupation of atomic orbitals and unions, for which crystal orbital overlap population (COOP) curves and overlap population (OP) values were evaluated. The results obtained with the graphene and nanotube approximations are in agreement and show that the SWCNT modified with Pd have more capacity to trap hydrogen than the non doped SWCNT. The

[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.

A theoretical framework for holistic hospital management in the Japanese healthcare context.

Science.gov (United States)

Liu, Hu-Chen

2013-11-01

This paper develops a conceptual framework for performance measurement as a pilot study on holistic hospital management in the Japanese healthcare context. We primarily used two data sources as well as expert statements obtained through interviews: a systematic review of literature and a questionnaire survey to healthcare experts. The systematic survey searched PubMed and PubMed Central, and 24 relevant papers were elicited. The expert questionnaire asked respondents to rate the degree of "usefulness" for each of 66 indicators on a three-point scale. Applying the theoretical framework, a minimum set of performance indicators was selected for holistic hospital management, which well fit the healthcare context in Japan. This indicator set comprised 35 individual indicators and several factors measured through questionnaire surveys. The indicators were confirmed by expert judgments from viewpoints of face, content and construct validities as well as their usefulness. A theoretical framework of performance measurement was established from primary healthcare stakeholders' perspectives. Performance indicators were largely divided into healthcare outcomes and performance shaping factors. Indicators in the former category may be applied for the detection of operational problems, while their latent causes can be effectively addressed by the latter category in terms of process, structure and culture/climate within the organization. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

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

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

Development and validation of a theoretical test of proficiency for video-assisted thoracoscopic surgery (VATS) lobectomy

DEFF Research Database (Denmark)

Savran, Mona M; Hansen, Henrik Jessen; Horsleben Petersen, René

2015-01-01

BACKGROUND: Testing stimulates learning, improves long-term retention, and promotes technical performance. No purpose-orientated test of competence in the theoretical aspects of VATS lobectomy has previously been presented. The purpose of this study was, therefore, to develop and gather validity...... performed significantly better than the novices (p better than the novices (p

A Simple theoretical model for 63Ni betavoltaic battery

International Nuclear Information System (INIS)

ZUO, Guoping; ZHOU, Jianliang; KE, Guotu

2013-01-01

A numerical simulation of the energy deposition distribution in semiconductors is performed for 63 Ni beta particles. Results show that the energy deposition distribution exhibits an approximate exponential decay law. A simple theoretical model is developed for 63 Ni betavoltaic battery based on the distribution characteristics. The correctness of the model is validated by two literature experiments. Results show that the theoretical short-circuit current agrees well with the experimental results, and the open-circuit voltage deviates from the experimental results in terms of the influence of the PN junction defects and the simplification of the source. The theoretical model can be applied to 63 Ni and 147 Pm betavoltaic batteries. - Highlights: • The energy deposition distribution is found following an approximate exponential decay law when beta particles emitted from 63 Ni pass through a semiconductor. • A simple theoretical model for 63 Ni betavoltaic battery is constructed based on the exponential decay law. • Theoretical model can be applied to the betavoltaic batteries which radioactive source has a similar energy spectrum with 63 Ni, such as 147 Pm

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.

Performance Study of optical Modulator based on electrooptic effect

International Nuclear Information System (INIS)

Palodiya, V; Raghuwanshi, S K

2016-01-01

In this paper, we have studied and derive performance parameter of highly integrated Lithium Niobate optical modulator. This is a chirp free modulator having low switching voltage and large bandwidth. For an external modulator in which travelling-wave electrodes length L imposed the modulating switching voltage, the product of V_π and L is fixed for a given electro optic material Lithium Niobate. We investigate to achieve a low V_π by both magnitude of the electro-optic coefficient for a wide variety of electro-optic materials. A Sellmeier equation for the extraordinary index of congruent lithium niobate is derived. For phase-matching, predictions are accmate for temperature between room temperature 250°C and wavelength ranging from 0.4 to 5µm. The Sellmeier equations predict more accmately refractive indices at long wavelengths. Theoretical result is confirmed by simulated results. We have analysed the various parameters such as switching voltage, device performance index, time constant, transmittance, cut-off frequency, 3-dB bandwidth, power absorption coefficient and transmission bit rate of Lithium Niobate optical Modulator based on electro -optic effect. (paper)

Information-Theoretic Performance Analysis of Sensor Networks via Markov Modeling of Time Series Data.

Science.gov (United States)

Li, Yue; Jha, Devesh K; Ray, Asok; Wettergren, Thomas A; Yue Li; Jha, Devesh K; Ray, Asok; Wettergren, Thomas A; Wettergren, Thomas A; Li, Yue; Ray, Asok; Jha, Devesh K

2018-06-01

This paper presents information-theoretic performance analysis of passive sensor networks for detection of moving targets. The proposed method falls largely under the category of data-level information fusion in sensor networks. To this end, a measure of information contribution for sensors is formulated in a symbolic dynamics framework. The network information state is approximately represented as the largest principal component of the time series collected across the network. To quantify each sensor's contribution for generation of the information content, Markov machine models as well as x-Markov (pronounced as cross-Markov) machine models, conditioned on the network information state, are constructed; the difference between the conditional entropies of these machines is then treated as an approximate measure of information contribution by the respective sensors. The x-Markov models represent the conditional temporal statistics given the network information state. The proposed method has been validated on experimental data collected from a local area network of passive sensors for target detection, where the statistical characteristics of environmental disturbances are similar to those of the target signal in the sense of time scale and texture. A distinctive feature of the proposed algorithm is that the network decisions are independent of the behavior and identity of the individual sensors, which is desirable from computational perspectives. Results are presented to demonstrate the proposed method's efficacy to correctly identify the presence of a target with very low false-alarm rates. The performance of the underlying algorithm is compared with that of a recent data-driven, feature-level information fusion algorithm. It is shown that the proposed algorithm outperforms the other algorithm.

Experimental, theoretical, and numerical studies of small scale combustion

Science.gov (United States)

Xu, Bo

Recently, the demand increased for the development of microdevices such as microsatellites, microaerial vehicles, micro reactors, and micro power generators. To meet those demands the biggest challenge is obtaining stable and complete combustion at relatively small scale. To gain a fundamental understanding of small scale combustion in this thesis, thermal and kinetic coupling between the gas phase and the structure at meso and micro scales were theoretically, experimentally, and numerically studied; new stabilization and instability phenomena were identified; and new theories for the dynamic mechanisms of small scale combustion were developed. The reduction of thermal inertia at small scale significantly reduces the response time of the wall and leads to a strong flame-wall coupling and extension of burning limits. Mesoscale flame propagation and extinction in small quartz tubes were theoretically, experimentally and numerically studied. It was found that wall-flame interaction in mesoscale combustion led to two different flame regimes, a heat-loss dominant fast flame regime and a wall-flame coupling slow flame regime. The nonlinear transition between the two flame regimes was strongly dependent on the channel width and flow velocity. It is concluded that the existence of multiple flame regimes is an inherent phenomenon in mesoscale combustion. In addition, all practical combustors have variable channel width in the direction of flame propagation. Quasi-steady and unsteady propagations of methane and propane-air premixed flames in a mesoscale divergent channel were investigated experimentally and theoretically. The emphasis was the impact of variable cross-section area and the flame-wall coupling on the flame transition between different regimes and the onset of flame instability. For the first time, spinning flames were experimentally observed for both lean and rich methane and propane-air mixtures in a broad range of equivalence ratios. An effective Lewis number

Using leg muscles as shock absorbers: theoretical predictions and experimental results of drop landing performance.

Science.gov (United States)

Minetti, A E; Ardigò, L P; Susta, D; Cotelli, F

1998-12-01

The use of muscles as power dissipators is investigated in this study, both from the modellistic and the experimental points of view. Theoretical predictions of the drop landing manoeuvre for a range of initial conditions have been obtained by accounting for the mechanical characteristics of knee extensor muscles, the limb geometry and assuming maximum neural activation. Resulting dynamics have been represented in the phase plane (vertical displacement versus speed) to better classify the damping performance. Predictions of safe landing in sedentary subjects were associated to dropping from a maximum (feet) height of 1.6-2.0 m (about 11 m on the moon). Athletes can extend up to 2.6-3.0 m, while for obese males (m = 100 kg, standard stature) the limit should reduce to 0.9-1.3 m. These results have been calculated by including in the model the estimated stiffness of the 'global elastic elements' acting below the squat position. Experimental landings from a height of 0.4, 0.7, 1.1 m (sedentary males (SM) and male (AM) and female (AF) athletes from the alpine ski national team) showed dynamics similar to the model predictions. While the peak power (for a drop height of about 0.7 m) was similar in SM and AF (AM shows a +40% increase, about 33 W/kg), AF stopped the downward movement after a time interval (0.219 +/- 0.030 s) from touch-down 20% significantly shorter than SM. Landing strategy and the effect of anatomical constraints are discussed in the paper.

Pressure effects on the vibrational properties of α-Bi2O3: an experimental and theoretical study

International Nuclear Information System (INIS)

Pereira, A L J; Sans, J A; Manjón, F J; Gomis, O; Pellicer-Porres, J; Beltran, A; Rodríguez-Hernández, P; Muñoz, A

2014-01-01

We report an experimental and theoretical high-pressure study of the vibrational properties of synthetic monoclinic bismuth oxide (α-Bi 2 O 3 ), also known as mineral bismite. The comparison of Raman scattering measurements and theoretical lattice-dynamics ab initio calculations is key to understanding the complex vibrational properties of bismite. On one hand, calculations help in the symmetry assignment of phonons and to discover the phonon interactions taking place in this low-symmetry compound, which shows considerable phonon anticrossings; and, on the other hand, measurements help to validate the accuracy of first-principles calculations relating to this compound. We have also studied the pressure-induced amorphization (PIA) of synthetic bismite occurring around 20 GPa and showed that it is reversible below 25 GPa. Furthermore, a partial temperature-induced recrystallization (TIR) of the amorphous sample can be observed above 20 GPa upon heating to 200°C, thus evidencing that PIA at room temperature occurs because of the inability of the α phase to undergo a phase transition to a high-pressure phase. Raman scattering measurements of the TIR sample at room temperature during pressure release have been performed. The interpretation of these results in the light of ab initio calculations of the candidate phases at high pressures has allowed us to tentatively attribute the TIR phase to the recently found high-pressure hexagonal HPC phase and to discuss its lattice dynamics. (paper)

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…

Theoretical XANES Study of the Activated Nickel (t-Amylisocyanide) Molecule

International Nuclear Information System (INIS)

Glover, J. L.; Chantler, C. T.; Soldatov, A. V.; Smolentsev, G.; Feiters, M. C.

2007-01-01

XANES is one of the most powerful techniques for investigating the active centres of non-crystalline systems such as synthetic catalysts and enzymes. We have investigated XANES for an active species in the Ni-catalyzed polymerization of isocyanides, the activated Ni (t-amylisocyanide) complex, using two of the most popular theoretical approaches. This is a very large cluster for which it is extremely difficult to derive a converged solution using the Finite Difference Method. The cluster has been linked to important chemical developments for catalysts for isocyanide polymerization. Predicted XANES for the nano-cluster are compared with experimental data, providing an important test for different theoretical approaches. Developments of a finite element method gave excellent agreement with the experimental data, while simpler models were relatively unsuccessful

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.

Experiences of using the Theoretical Domains Framework across diverse clinical environments: a qualitative study

Science.gov (United States)

Phillips, Cameron J; Marshall, Andrea P; Chaves, Nadia J; Jankelowitz, Stacey K; Lin, Ivan B; Loy, Clement T; Rees, Gwyneth; Sakzewski, Leanne; Thomas, Susie; To, The-Phung; Wilkinson, Shelley A; Michie, Susan

2015-01-01

Background The Theoretical Domains Framework (TDF) is an integrative framework developed from a synthesis of psychological theories as a vehicle to help apply theoretical approaches to interventions aimed at behavior change. Purpose This study explores experiences of TDF use by professionals from multiple disciplines across diverse clinical settings. Methods Mixed methods were used to examine experiences, attitudes, and perspectives of health professionals in using the TDF in health care implementation projects. Individual interviews were conducted with ten health care professionals from six disciplines who used the TDF in implementation projects. Deductive content and thematic analysis were used. Results Three main themes and associated subthemes were identified including: 1) reasons for use of the TDF (increased confidence, broader perspective, and theoretical underpinnings); 2) challenges using the TDF (time and resources, operationalization of the TDF) and; 3) future use of the TDF. Conclusion The TDF provided a useful, flexible framework for a diverse group of health professionals working across different clinical settings for the assessment of barriers and targeting resources to influence behavior change for implementation projects. The development of practical tools and training or support is likely to aid the utility of TDF. PMID:25834455

Experiences of using the Theoretical Domains Framework across diverse clinical environments: a qualitative study.

Science.gov (United States)

Phillips, Cameron J; Marshall, Andrea P; Chaves, Nadia J; Jankelowitz, Stacey K; Lin, Ivan B; Loy, Clement T; Rees, Gwyneth; Sakzewski, Leanne; Thomas, Susie; To, The-Phung; Wilkinson, Shelley A; Michie, Susan

2015-01-01

The Theoretical Domains Framework (TDF) is an integrative framework developed from a synthesis of psychological theories as a vehicle to help apply theoretical approaches to interventions aimed at behavior change. This study explores experiences of TDF use by professionals from multiple disciplines across diverse clinical settings. Mixed methods were used to examine experiences, attitudes, and perspectives of health professionals in using the TDF in health care implementation projects. Individual interviews were conducted with ten health care professionals from six disciplines who used the TDF in implementation projects. Deductive content and thematic analysis were used. Three main themes and associated subthemes were identified including: 1) reasons for use of the TDF (increased confidence, broader perspective, and theoretical underpinnings); 2) challenges using the TDF (time and resources, operationalization of the TDF) and; 3) future use of the TDF. The TDF provided a useful, flexible framework for a diverse group of health professionals working across different clinical settings for the assessment of barriers and targeting resources to influence behavior change for implementation projects. The development of practical tools and training or support is likely to aid the utility of TDF.

Theoretical and experimental estimation of the lead equivalent for some materials used in finishing of diagnostic x-ray rooms in Syria

International Nuclear Information System (INIS)

Shwekani, R.; Suman, H.; Takeyeddin, M.; Suleiman, J.

2003-11-01

This work aimed at estimating the lead equivalent values for finishing materials, which are frequently used in Syria. These materials are ceramic and marble. In the past, many studies were performed to estimate the lead equivalent values for different types of bricks, which are widely used in Syria. Therefore, this work could be considered as a follow up in order to be able to estimate the structural shielding of diagnostic X-ray rooms and accurately perform the shielding calculations to reduce unnecessary added shields. The work was done in two ways, theoretical using MCNP computer code and experimental in the secondary standard laboratory. The theoretical work was focused on generalizing the results scope to cover the real existing variations in the structure of the materials used in the finishing or the variations in the X-ray machines. Therefore, quantifying different sources of errors were strongly focused on using the methodology of sensitivity analysis. While, the experiment measurements were performed to make sure that their results will be within the error range produced by the theoretical study. The obtained results showed a strong correlation between theoretical and experimental data. (author)

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

Izvođenje umetničko/teorijskog rada u mediju hiperteksta – net art Marka Amerike / Performance of Artistic/Theoretical Work in Medium of Hypertext – Mark Amerika’s Net Art

Directory of Open Access Journals (Sweden)

Sanela Nikolić

2014-10-01

Full Text Available In this study, I focus on the problem of relations between art and theoretical work when they are performed in hypertext/hypermedia Net Art environment. Mark Amerika’s hypermedia practice, produced by digital technologies and focused on the questions of status, functions and modes of art and theory productions in information and biopolitical society, is considered as a case study. Amerika uses hypertext and hypermedia for realization of research art practice and as a media of post-pedagogical and theoretical work which deviate from determined types of scholarly discourses about art and expanding the concept of writing in hypermedia direction. Referring to biopolitical theories, Amerika emphasizes the communication linkage problem between biological organism and networked, hypertextual systems which is always de/regulatory. Remixology, implemented in digital, interactive internet environment, Amerika considers as a critical metaactivity against the manipulation of behavior in mass media of communications space and system of global networking.

Theoretical study of diaquamalonatozinc(II) single crystal for applications in non-linear optical devices

Science.gov (United States)

Chakraborty, Mitesh; Rai, Vineet Kumar

2017-12-01

The aim of the present paper is to employ theoretical methods to investigate the zero field splitting (ZFS) parameter and to investigate the position of the dopant in the host. These theoretical calculations have been compared with the empirical results. The superposition model (SPM) with the microscopic spin-Hamiltonian (MSH) theory and the coefficient of fractional parentage have been employed to investigate the dopant manganese(II) ion substitution in the diaquamalonatozinc(II) (DAMZ) single crystal. The magnetic parameters, viz. g-tensor and D-tensor, has been determined by using the ORCA program package developed by F Neese et al. The unrestricted Kohn-Sham orbitals-based Pederson-Khanna (PK) as the unperturbed wave function is observed to be the most suitable for the computational calculation of spin-orbit tensor (D^{SO}) of the axial ZFS parameter D. The effects of spin-spin dipolar couplings are taken into account. The unrestricted natural orbital (UNO) is used for the calculation of spin-spin dipolar contributions to the ZFS tensor. A comparative study of the quantum mechanical treatment of Pederson-Khanna (PK) with coupled perturbation (CP) is reported in the present study. The unrestricted Kohn-Sham-based natural orbital with Pederson-Khanna-type of perturbation approach validates the experimental results in the evaluation of ZFS parameters. The theoretical results are appropriate with the experimental ones and indicate the interstitial occupancy of Mn^{2+} ion in the host matrix.

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

Theoretical study on the molecular tautomerism of the 3-hydroxy-pyridin-4-one system

Science.gov (United States)

Zborowski, Krzysztof K.; Mohammadpour, Mehrdad; Sadeghi, Amir; Proniewicz, Leonard M.

2013-04-01

3-hydroxy-pyridin-4-one is a parent molecule for the family of hydroxypyridinones that are known in coordination chemistry as efficient metal ions chelators. In this work, relative stabilities of some possible tautomers were investigated using several quantum chemical methods: CBS (complete basis set methods), Gn, DFT (density functional theory), Hartree-Fock and MP2. Performed calculations show that the system under consideration exists as a mixture of two tautomers with comparable energies. Among them, the hydroxypyridinone structure of the studied molecular system seems to be a bit more stable than the o-dihydroxypyridine one, by a few kJ/mol only. Aromaticity and intra-molecular hydrogen bonding are the main effects influencing the stability of the studied tautomeric structures. Consequently, aromatic effects were calculated using several indices of aromaticity: HOMA (harmonic oscillator model of aromaticity), NICS (nucleus independent chemical shift), H, PDI (para delocalisation index), MCI (multi-centre index) and ASE (aromatic stabilisation energy). The strength of possible intra-molecular hydrogen bonds (H-bonds) was determined by means of the AIM (atoms-in-molecules) method and by calculating enthalpies for theoretical reactions that do or do not involve H-bonds. The AIM method was employed to understand how variations in atomic energies influence the stability of different tautomeric structures.

Experimental and theoretical studies on tautomeric structures of a newly synthesized 2,2‧(hydrazine-1,2-diylidenebis(propan-1-yl-1-ylidene))diphenol

Science.gov (United States)

Karakurt, Tuncay; Cukurovali, Alaaddin; Subasi, Nuriye Tuna; Onaran, Abdurrahman; Ece, Abdulilah; Eker, Sıtkı; Kani, Ibrahim

2018-02-01

In the present study, a single crystal of a Schiff base, 2,2‧(hydrazine-1,2-diylidenebis(propan-1-yl-1-ylidene))diphenol, was synthesized. The structure of the synthesized crystal was confirmed by 1H and 13C NMR spectroscopic and X-ray diffraction analysis techniques. Experimental and theoretical studies were carried out on two tautomeric structures. It has been observed that the title compound studied can be in two different tautomeric forms, phenol-imine and keto-amine. Theoretical calculations have been performed to support experimental results. Accordingly, the geometric parameters of the compound were optimized by the density functional theory (DFT) method using the Gaussian 09 and Quantum Espresso (QE) packet program was used for periodic boundary conditions (PBC) studies. Furthermore, the compound was also tested for in vitro antifungal activity against Sclerotinia sclerotiorum, Alternaria solani, Fusarium oxysporum f. sp. lycopersici and Monilinia fructigena plant pathogens. Promising inhibition profiles were observed especially towards A. solani. Finally, molecular docking studies and post-docking procedure based on Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) were also carried out to get insight into the compound's binding interactions with the potential. Although theoretical calculations showed that the phenol-imine form was more stable, keto-amine form was predicted to have better binding affinity which was concluded to result from loss of rotational entropy in phenol-imine upon binding. The results obtained here from both experimental and computational methods might serve as a potential lead in the development of novel anti-fungal agents.

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

Theoretical studies of oxides relevant to the combustion of fossil fuels

Science.gov (United States)

Hicks, Jason Michael

: adsorption isotherms, Gibbs free energy, enthalpy, entropy and desorption free energy. It was found that, when the maximum loading was compared to the regeneration costs, IRMOF-10 had the best performance, followed by IRMOF-8 then IRMOF-1. During the combustion of coal, not only is CO2 produced, but also the trace elements of arsenic and selenium escape into the environment though this process. Both arsenic and selenium are known to have a harmful effects on the environment and human health. Arsenic is also known to poison the catalytic converter used in selective catalytic reduction of NOx . These trace elements have been found on fly ash or in the hot flue gases released into the atmosphere. In flue gases they most often exist as oxides. There have been many experimental and a few theoretical studies on the monomeric oxides, AsOx and SeOx, where x = 1, 2, or 3. However, little is known concerning the corresponding dimeric oxides, As2Ox and Se2Ox, where x = 3 or 5, though these compounds are expected from their similarities to nitrogen and sulfur chemistry, respectively. From an experimental perspective, they are very challenging to study due to the high temperatures, complex environments and low concentrations needed for a direct study of the form and structures of the dimeric oxides. From a theoretical perspective, they can be challenging to study due to their multireference character and the need for both dynamic and non-dynamic electron correlation due to bonds forming and breaking during isomerization. However, high level multireference ab initio methods which account for both dynamic and non-dynamic electron correlation can be used. In the work contained in this thesis, GVVPT2 and CR-CC(2,3) were used to study the relative stabilities of all relevant isomers and transition states of As2Ox and Se2Ox. The structures used where generated through DFT using the B3LYP functional. Not only were plausible stationary points located for all species, it was further confirmed

Theoretical and conceptual density functional theory (DFT) study on selectivity of 4-hydroxyquinazoline electrophilic aromatic nitration

Science.gov (United States)

Makhloufi, A.; Belhadad, O.; Ghemit, R.; Baitiche, M.; Merbah, M.; Benachour, DJ.

2018-01-01

In common with other aza-heterocycles, 4-hydroxyquinazoline and their derivatives are important pharmacophores and versatile lead molecule used in several specific biological activities. The potency of these compounds depends on the nature and/or position of their substituents. In this paper, we report a theoretical study of the most probable nitration reaction centers of 4-hydroxyquinazoline for electrophilic attack, the mono and di-nitration was also discussed. In parallel, a computational study has been performed in gas by using the B3LYP/6311 G(d) level. The stability of the four nitro isomers is rationalized by means of the global index and local reactivity indices. Their molecular electrostatic potential (MEP) and Milliken charge were explored. Molecular geometries and NMR H spectra was examined. In addition, stationary points of reactant, transition state and intermediate were optimized in water condensed phase at the same level. The relative energies of the regioisomeric δ-complexes confirm that the substitution at C6 (6-nitro σ-complexes) is favored in these conditions, what was in agreement with our others calculating results (in gas).

Studying the impact of carbon on device performance for strained-Si MOSFETs

International Nuclear Information System (INIS)

Lee, M.H.; Chang, S.T.; Peng, C.-Y.; Hsieh, B.-F.; Maikap, S.; Liao, S.-H.

2008-01-01

The strained-Si:C long channel MOSFET on a relaxed SiGe buffer is demonstrated in this study. The extracted electron mobility showed an enhancement of ∼40% with the incorporation of 0.25% carbon in strained-Si long channel NMOSFETs. However, no improvement was seen in the output characteristics of the strained-Si:C PMOSFET. The performance enhancement seen is less than the theoretical prediction for increasing carbon content; this is due to the high alloy scattering potential with carbon incorporation, high interface state density (D it ) at the oxide/strained-Si:C interface and interstitial carbon induced Coulomb scattering. However, increased amounts of C may result in degraded device performance. Therefore, a balance must be struck to minimize C-induced extra Coulomb and alloy scattering rates in the fabrication of these devices

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.

Theoretical Fundamentals of Human Factor

OpenAIRE

Nicoleta Maria Ienciu

2012-01-01

The purpose of this paper is to identify the theoretical approaches presented by the literature on the human factor. In order to achieve such objective we have performed a qualitative research by analyzing the content of several papers published in internationally renowned journals, classified according to the list of journals' ranking provided by the Association of Business Schools (UK), in relation to the theories that have been approached within it. Our findings suggest that from all ident...

Theoretical effect of concentration, circulation rate, stages, pressure and temperature of single amine and amine mixture solvents on gas sweetening performance

Directory of Open Access Journals (Sweden)

Nilay Kumar Sarker

2016-09-01

Full Text Available This simulation experiment performed by Aspen Hysys is about theoretical investigation of gas sweetening performance of single amine solvents MEA1, MDEA2, DEA3, DGA4, DIPA5 and mixed amine solvents DGA–MEA, DEA–MDEA and SULFOLANE6–MDEA. Sweet gas having very high percentage of methane is produced by MEA (95.36%, DGA–MEA (95.37%, DEA–MDEA (95.51% and SULFOLANE–MDEA (95.10% and DGA (93.76% shows lowest performance. DGA, SULFOLANE–MDEA, MDEA remove H2S at a lower circulation rate and DEA, DIPA need higher but satisfactory circulation rate. Increasing stage number shows positive effect on DEA, DIPA and SULFOLANE–MDEA. Pressure change has no significant effect. Temperature increase and methane percentage are negatively correlated for all solvents (except low circulating DIPA. With temperature increase H2S composition increases for DEA–MDEA, DGA–MEA; CO2 increases for DEA–MDEA, DGA–MEA and high circulating SULFOLANE–MDEA.

A queer-theoretical approach to community health psychology.

Science.gov (United States)

Easpaig, Bróna R Nic Giolla; Fryer, David M; Linn, Seònaid E; Humphrey, Rhianna H

2014-01-01

Queer-theoretical resources offer ways of productively rethinking how central concepts such as 'person-context', 'identity' and 'difference' may be understood for community health psychologists. This would require going beyond consideration of the problems with which queer theory is popularly associated to cautiously engage with the aspects of this work relevant to the promotion of collective practice and engaging with processes of marginalisation. In this article, we will draw upon and illustrate the queer-theoretical concepts of 'performativity' and 'cultural intelligibility' before moving towards a preliminary mapping of what a queer-informed approach to community health psychology might involve.

A theoretical and experimental investigation of propeller performance methodologies

Science.gov (United States)

Korkan, K. D.; Gregorek, G. M.; Mikkelson, D. C.

1980-01-01

This paper briefly covers aspects related to propeller performance by means of a review of propeller methodologies; presentation of wind tunnel propeller performance data taken in the NASA Lewis Research Center 10 x 10 wind tunnel; discussion of the predominent limitations of existing propeller performance methodologies; and a brief review of airfoil developments appropriate for propeller applications.

Performance analysis and experimental study of heat-source tower solution regeneration

International Nuclear Information System (INIS)

Liang, Caihua; Wen, Xiantai; Liu, Chengxing; Zhang, Xiaosong

2014-01-01

Highlights: • Theoretical analysis is performed on the characteristics of heat-source tower. • Experimental study is performed on various rules of the solution regeneration rate. • The characteristics of solution regeneration vary widely with different demands. • Results are useful for optimizing the process of solution regeneration. - Abstract: By analyzing similarities and difference between the solution regeneration of a heat-source tower and desiccant solution regeneration, this paper points out that solution regeneration of a heat-source tower has the characteristics of small demands and that a regeneration rate is susceptible to outdoor ambient environments. A theoretical analysis is performed on the characteristics of a heat-source tower solution in different outdoor environments and different regeneration modes, and an experimental study is performed on variation rules of the solution regeneration rate of a cross-flow heat-source tower under different inlet parameters and operating parameters. The experimental results show that: in the operating regeneration mode, as the air volume was increased from 123 m 3 h −1 to 550 m 3 h −1 , the system heat transfer amount increased from 0.42 kW to 0.78 kW, and the regeneration rate increased from 0.03 g s −1 to 0.19 g s −1 . Increasing the solution flow may increase the system heat transfer amount; however, the regeneration rate decreased to a certain extent. In the regeneration mode when the system is idle, as the air volume was increased from 136 m 3 h −1 to 541 m 3 h −1 , the regeneration rate increased from 0.03 g s −1 to 0.1 g s −1 . The regeneration rate almost remained unchanged around 0.07 g s −1 as the solution flow is increased. In the regeneration mode with auxiliary heat when the system is idle, increasing the air volume and increasing the solution flow required more auxiliary heat, thereby improving the solution regeneration rate. As the auxiliary heat was increased from 0.33 k

Field-widened Michelson interferometer for spectral discrimination in high-spectral-resolution lidar: theoretical framework.

Science.gov (United States)

Cheng, Zhongtao; Liu, Dong; Luo, Jing; Yang, Yongying; Zhou, Yudi; Zhang, Yupeng; Duan, Lulin; Su, Lin; Yang, Liming; Shen, Yibing; Wang, Kaiwei; Bai, Jian

2015-05-04

A field-widened Michelson interferometer (FWMI) is developed to act as the spectral discriminator in high-spectral-resolution lidar (HSRL). This realization is motivated by the wide-angle Michelson interferometer (WAMI) which has been used broadly in the atmospheric wind and temperature detection. This paper describes an independent theoretical framework about the application of the FWMI in HSRL for the first time. In the framework, the operation principles and application requirements of the FWMI are discussed in comparison with that of the WAMI. Theoretical foundations for designing this type of interferometer are introduced based on these comparisons. Moreover, a general performance estimation model for the FWMI is established, which can provide common guidelines for the performance budget and evaluation of the FWMI in the both design and operation stages. Examples incorporating many practical imperfections or conditions that may degrade the performance of the FWMI are given to illustrate the implementation of the modeling. This theoretical framework presents a complete and powerful tool for solving most of theoretical or engineering problems encountered in the FWMI application, including the designing, parameter calibration, prior performance budget, posterior performance estimation, and so on. It will be a valuable contribution to the lidar community to develop a new generation of HSRLs based on the FWMI spectroscopic filter.

Theoretical study of some aspects of the nucleo-bases reactivity: definition of new theoretical tools for the study of chemical reactivity

International Nuclear Information System (INIS)

Labet, V.

2009-09-01

In this work, three kinds of nucleo-base damages were studied from a theoretical point of view with quantum chemistry methods based on the density-functional theory: the spontaneous deamination of cytosine and its derivatives, the formation of tandem lesion induced by hydroxyl radicals in anaerobic medium and the formation of pyrimidic dimers under exposition to an UV radiation. The complementary use of quantitative static methods allowing the exploration of the potential energy surface of a chemical reaction, and of 'conceptual DFT' principles, leads to information concerning the mechanisms involved and to the rationalization of the differences in the nucleo-bases reactivity towards the formation of a same kind of damage. At the same time, a reflexion was undertaken on the asynchronous concerted mechanism concept, in terms of physical meaning of the transition state, respect of the Maximum Hardness Principle, and determination of the number of primitive processes involved. Finally, a new local reactivity index was developed, relevant to understand the reactivity of a molecular system in an excited state. (author)

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.

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.

Activity systems modeling as a theoretical lens for social exchange studies

Directory of Open Access Journals (Sweden)

Ernest Jones

2016-01-01

Full Text Available The social exchange perspective seeks to acknowledge, understand and predict the dynamics of social interactions. Empirical research involving social exchange constructs have grown to be highly technical including confirmatory factor analysis to assess construct distinctiveness and structural equation modeling to assess construct causality. Each study seemingly strives to assess how underlying social exchange theoretic constructs interrelate. Yet despite this methodological depth and resultant explanatory and predictive power, a significant number of studies report findings that, once synthesized, suggest an underlying persistent threat of conceptual or construct validity brought about by a search for epistemological parsimony. Further, it is argued that a methodological approach that embraces inherent complexity such as activity systems modeling facilitates the search for simplified models while not ignoring contextual factors.

Concept and performance study of turbocharged solid propellant ramjet

Science.gov (United States)

Li, Jiang; Liu, Kai; Liu, Yang; Liu, Shichang

2018-06-01

This study proposes a turbocharged solid propellant ramjet (TSPR) propulsion system that integrates a turbocharged system consisting of a solid propellant (SP) air turbo rocket (ATR) and the fuel-rich gas generator of a solid propellant ramjet (SPR). First, a suitable propellant scheme was determined for the TSPR. A solid hydrocarbon propellant is used to generate gas for driving the turbine, and a boron-based fuel-rich propellant is used to provide fuel-rich gas to the afterburner. An appropriate TSPR structure was also determined. The TSPR's thermodynamic cycle was analysed to prove its theoretical feasibility. The results showed that the TSPR's specific cycle power was larger than those of SP-ATR and SPR and thermal efficiency was slightly less than that of SP-ATR. Overall, TSPR showed optimal performance in a wide flight envelope. The specific impulses and specific thrusts of TSPR, SP-ATR, and SPR in the flight envelope were calculated and compared. TSPR's flight envelope roughly overlapped that of SP-ATR, its specific impulse was larger than that of SP-ATR, and its specific thrust was larger than those of SP-ATR and SPR. Attempts to improve the TSPR off-design performance prompted our proposal of a control plan for off-design codes in which both the turbocharger corrected speed and combustor excess gas coefficient are kept constant. An off-design performance model was established by analysing the TSPR working process. We concluded that TSPR with a constant corrected speed had wider flight envelope, higher thrust, and higher specific impulse than TSPR with a constant physical speed determined by calculating the performance of off-design TSPR codes under different control plans. The results of this study can provide a reference for further studies on TSPRs.

Theoretical comparison of packed bed and fluidized bed membrane reactors for methane reforming

NARCIS (Netherlands)

Gallucci, F.; van Sint Annaland, M.; Kuipers, J.A.M.

2010-01-01

In this theoretical work the performance of different membrane reactor concepts, both fluidized bed and packed bed membrane reactors, has been compared for ultra-pure hydrogen production via methane reforming. Using detailed theoretical models, the required membrane area to reach a given conversion

A Theoretical Assessment on Emotional Intelligence as a Competitive Managerial Skill

Directory of Open Access Journals (Sweden)

Burcu Hacioglu

2016-01-01

Full Text Available Emotion as the main motive underlying the human behaviors is a concept that has been researched by many disciplines in the social sciences. Deriving from behavioral studies on emotions, Emotional Intelligence as a critical concept in organizational behavior studies is attached to the assestment of employee motivation and performance drivers. In this study, a theoretical framework for the emotional intelligence in workplace has been assessed. The major contribution of the concept in competitive business strategies from managerial scope has been evaluated.

Multiple condensation induced water hammer events, experiments and theoretical investigations

International Nuclear Information System (INIS)

Barna, Imre Ferenc; Ezsoel, Gyoergy

2011-01-01

We investigate steam condensation induced water hammer (CIWH) phenomena and present experimental and theoretical results. Some of the experiments were performed in the PMK-2 facility, which is a full-pressure thermalhydraulic model of the nuclear power plant of VVER-440/312 type and located in the Atomic Energy Research Institute Budapest, Hungary. Other experiments were done in the ROSA facility in Japan. On the theoretical side CIWH is studied and analyzed with the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shockcapturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to RELAP5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. New features are the existence of multiple, independent CIWH pressure peaks both in experiments and in simulations. Experimentally measured and theoretically calculated CIWH pressure peaks are in qualitative agreement. However, the computational results are very sensitive against flow velocity. (orig.)

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.

Theoretical and experimental study of Chen chaotic system with notch filter feedback control

International Nuclear Information System (INIS)

Ming, Zhang Xiao; Jian-Hua, Peng; Ju-Fang, Chen

2010-01-01

Since the past two decades, the time delay feedback control method has attracted more and more attention in chaos control studies because of its simplicity and efficiency compared with other chaos control schemes. Recently, it has been proposed to suppress low-dimensional chaos with the notch filter feedback control method, which can be implemented in a laser system. In this work, we have analytically determined the controllable conditions for notch filter feedback controlling of Chen chaotic system in terms of the Hopf bifurcation theory. The conditions for notch filter feedback controlled Chen chaoitc system having a stable limit cycle solution are given. Meanwhile, we also analysed the Hopf bifurcation direction, which is very important for parameter settings in notch filter feedback control applications. Finally, we apply the notch filter feedback control methods to the electronic circuit experiments and numerical simulations based on the theoretical analysis. The controlling results of notch filter feedback control method well prove the feasibility and reliability of the theoretical analysis. (general)

Single-phase and two phase bubbly flow in a T connection: theoretical and experimental study

International Nuclear Information System (INIS)

Hervieu, Eric

1988-01-01

The objective of this research thesis is to highlight the driving factors of the separation of phases of a bubbly flow in a T junction, and to develop a prediction model. In a first part, the author reports the rigorous formulation of equations averaged on the T volume. He shows that it's not possible to solve globally the problem with these equations. Then, he reports a bibliographical study on the modelling of a bubbly flow, and, based upon this study, highlights intrinsic characteristics of the flow, and explains its dynamic mechanisms. He reports the development of the theoretical model, and describes the experimental installation used to validate it. In the third part, he reports the study of the liquid-gas interaction, and presents the adopted approach: study of the behaviour of an isolated bubble within a single-phase flow. Experimentation is used to check theoretical predictions. Results are used to compute phase separation. The obtained results are again compared with experimental results to validate the global relevance of the model [fr

Experimental Study on Revetec Engine Cam Performance

International Nuclear Information System (INIS)

Gasim, Maisara Mohyeldin; Chui, Lee Giok; Anwar, Khirul Azhar bin

2012-01-01

In Revetec engine (three-lobed) cam replaces the crankshaft to convert the reciprocating motion of the engine piston, to a rotating motion in the drive line. Since the cam controls the piston movement, the cam profile has a great effect on engine performance. In this paper an experimental study was done to a (three- lobed) cam with Cycloidal motion profile but with different ratios between the base circle radius of the cam and the radius of the roller follower. DEWESoft was used to find the displacement and the vibration of the piston, and compare the actual results from the test with the theoretical results from the cam profile equation. The results showed that there is a periods of miss contact between the follower and the cam when the ratio between the base circle radius of the cam and the radius of the roller follower is less than a certain value, and also increasing of vibration. The suggested ratio between the cam and follower radius is to be more than 2:1.

A High Temperature Experimental and Theoretical Study of the Unimolecular Dissociation of 1,3,5-Trioxane

KAUST Repository

Alquaity, Awad B. S.; Giri, Binod Raj; Lo, John M.H.; Farooq, Aamir

2015-01-01

Unimolecular dissociation of 1,3,5-trioxane was investigated experimentally and theoretically over a wide range of conditions. Experiments were performed behind reflected shock waves over the temperature range of 775-1082 K and pressures near 900 Torr using a high-repetition rate time of flight mass spectrometer (TOF-MS) coupled to a shock tube (ST). Reaction products were identified directly, and it was found that formaldehyde is the sole product of 1,3,5-trioxane dissociation. Reaction rate coefficients were extracted by the best fit to the experimentally measured concentration-time histories. Additionally, high-level quantum chemical and RRKM calculations were employed to study the falloff behavior of 1,3,5-trioxane dissociation. Molecular geometries and frequencies of all species were obtained at the B3LYP/cc-pVTZ, MP2/cc-pVTZ, and MP2/aug-cc-pVDZ levels of theory, whereas the single-point energies of the stationary points were calculated using coupled cluster with single and double excitations including the perturbative treatment of triple excitation (CCSD(T)) level of theory. It was found that the dissociation occurs via a concerted mechanism requiring an energy barrier of 48.3 kcal/mol to be overcome. The new experimental data and theoretical calculations serve as a validation and extension of kinetic data published earlier by other groups. Calculated values for the pressure limiting rate coefficient can be expressed as log10 k∞ (s-1) = [15.84 - (49.54 (kcal/mol)/2.3RT)] (500-1400 K). © 2015 American Chemical Society.

A High Temperature Experimental and Theoretical Study of the Unimolecular Dissociation of 1,3,5-Trioxane

KAUST Repository

Alquaity, Awad B. S.

2015-05-15

Unimolecular dissociation of 1,3,5-trioxane was investigated experimentally and theoretically over a wide range of conditions. Experiments were performed behind reflected shock waves over the temperature range of 775-1082 K and pressures near 900 Torr using a high-repetition rate time of flight mass spectrometer (TOF-MS) coupled to a shock tube (ST). Reaction products were identified directly, and it was found that formaldehyde is the sole product of 1,3,5-trioxane dissociation. Reaction rate coefficients were extracted by the best fit to the experimentally measured concentration-time histories. Additionally, high-level quantum chemical and RRKM calculations were employed to study the falloff behavior of 1,3,5-trioxane dissociation. Molecular geometries and frequencies of all species were obtained at the B3LYP/cc-pVTZ, MP2/cc-pVTZ, and MP2/aug-cc-pVDZ levels of theory, whereas the single-point energies of the stationary points were calculated using coupled cluster with single and double excitations including the perturbative treatment of triple excitation (CCSD(T)) level of theory. It was found that the dissociation occurs via a concerted mechanism requiring an energy barrier of 48.3 kcal/mol to be overcome. The new experimental data and theoretical calculations serve as a validation and extension of kinetic data published earlier by other groups. Calculated values for the pressure limiting rate coefficient can be expressed as log10 k∞ (s-1) = [15.84 - (49.54 (kcal/mol)/2.3RT)] (500-1400 K). © 2015 American Chemical Society.

Tunneling Splittings in Vibronic Structure of CH_3F^+ ( X^2E): Studied by High Resolution Photoelectron Spectra and AB Initio Theoretical Method

Science.gov (United States)

Mo, Yuxiang; Gao, Shuming; Dai, Zuyang; Li, Hua

2013-06-01

We report a combined experimental and theoretical study on the vibronic structure of CH_3F^+. The results show that the tunneling splittings of vibrational energy levels occur in CH_3F^+ due to the Jahn-Teller effect. Experimentally, we have measured a high resolution ZEKE spectrum of CH_3F up to 3500 cm^-^1 above the ground state. Theoretically, we performed an ab initio calculation based on the diabatic model. The adiabatic potential energy surfaces (APES) of CH_3F^+ have been calculated at the MRCI/CAS/avq(t)z level and expressed by Taylor expansions with normal coordinates as variables. The energy gradients for the lower and upper APES, the derivative couplings between them and also the energies of the APES have been used to determine the coefficients in the Taylor expansion. The spin-vibronic energy levels have been calculated by accounting all six vibrational modes and their couplings. The experimental ZEKE spectra were assigned based on the theoretical calculations. W. Domcke, D. R. Yarkony, and H. Köpple (Eds.), Conical Intersections: Eletronic Structure, Dynamics and Spectroscopy (World Scientific, Singapore, 2004). M. S. Schuurman, D. E. Weinberg, and D. R. Yarkony, J. Chem. Phys. 127, 104309 (2007).

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

Theoretical study on flow-induced vibration of a cylindrical weir due to fluid discharge

International Nuclear Information System (INIS)

Fujita, Katsuhisa; Ito, Tomohiro; Hirota, Kazuo; Kodama, Tetsuhiko

1994-01-01

In a FBR, the inside of the reactor vessel is cooled by liquid sodium. Liquid sodium is supplied to the upper plenum from its bottom and discharges over the top of the cylindrical weir down to the lower plenum. The weir is so thin in order to decrease the thermal stress on it that the fluid--structure interaction becomes predominant. A fluidelastic vibration of the weir due to fluid discharge was discovered in a French FBR. In this study, a theoretical model was developed on the ''fluid--elastic mode'' instability of a cylindrical weir due to fluid discharge from the upper plenum to the lower plenum. In the analysis, the fluctuation of both the discharge flow rate over a weir due to the vibration of the cylindrical shell and the pressure in the lower plenum due to fluid discharge were formulated. Instability criteria was derived from the added damping ratio due to fluid discharge using modal analysis. The natural modes and modal mass of the weir were obtained by the analysis using the FEM code taking the fluid - structure interaction into consideration. The theoretical instability range in terms of the fall height and the flow rate is compared with the experimental results. The theoretical values showed a good agreement with the experimental ones

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.

Theoretical study on the nitration of methane by acyl nitrate catalyzed by H-ZSM5 zeolite.

Science.gov (United States)

Silva, Alexander Martins; Nascimento, Marco Antonio Chaer

2008-09-25

A theoretical study on the nitration of methane by acyl nitrate catalyzed by HZSM-5 zeolite is reported. The zeolite was represented by a "double ring" 20T cluster. The calculations were performed at the DFT/X3LYP/6-31G** and MP2/6-31G** levels. The first step of the mechanism involves the protonation of the acyl nitrate by the zeolite and the formation of a nitronium-like ion. The reaction proceeds through a concerted step with the attack of the methane molecule by the nitronium-like ion and the simultaneous transfer of a proton from the methane molecule to the zeolite, thus reconstructing the acidic site. The activation energies for the first and second steps of this reaction are, respectively, 14.09 and 10.14 kcal/mol at X3LYP/6-31G** level and 16.68 and 13.85 kcal/mol at the MP2/6-31G**.

STUDY REGARDING THE PERFORMANCE OF THE ROMANIAN BANKING SYSTEM

Directory of Open Access Journals (Sweden)

Maria Daciana Rodean Cozma

2014-09-01

Full Text Available Bank performance is an indicator of the quality management and soundness of commercial banks. The systemic role of the commercial banks in the Romanian economy and their role of main creditor determine the supervisors to monitories their performance and their capacity to face the challenges. Taking into account that we are talking about a banking system which has not yet exceeded during turbulence generated by economic and financial crisis, the aim of this study is to identify and analyze the main determinants of bank performance, so any shocks that may impact on this indicator to be identified early and minimized. The financial authorities, in their attempt to avoid new bank failures, because of their negative impact on the entire financial system, have imposed new capital requirements in order to strengthen the banking system’ capacity to absorb shocks. The most used indicators in order to measure the performance of the banking system are return on assets and return on equity. Taking into accounts this consideration the main objective of this study is to analyze the determinants that have a major impact on the banking system performance in an empirical and theoretical manner. To achieve this goal we used a quantitative method, the Pearson’s coefficient. Into the model were involved datas recorded by Romanian banking system in the period 2008-2013, processed by the publications of National Bank, the International Monetary Fund and the National Institute of Statistics. In the model of the correlation coefficient, the regression involved the following indicators: solvency, nonperforming loans as a percentage of total loans, gross domestic product and inflation. The results demonstrated that the factor that have the greatest impact on banking performance is the solvency ratio, followed by the nonperforming loans, the inflation rate and by the gross domestic product. So it can be observe that internal determinants have a biggest impact on the

Theoretical analysis and experimental evaluation of small cyclone separator to remove fine particulate matter

Energy Technology Data Exchange (ETDEWEB)

Ko, Han Gyul; Kim, Hong Seok [Seoul Nat' l Univ., Seoul (Korea, Republic of)

2013-01-15

A cyclone separator has been widely used in various industrial processes for removing fine particulate matter because it is easy to fabricate, cost effective, and adaptable to extremely harsh conditions. However, owing to the complex flow field in cyclones, a complete understanding of the detailed mechanisms of particulate removal has not yet been gained. In this study, a theoretical analysis was performed for calculating the collection efficiency and cut off size in cyclones by taking into account the effects of geometrical and flow parameters. The collection efficiency and cut off size values predicted by the theoretical model showed good agreement with experimental measurements for particles with a diameter of 0.5-30{mu}m. It was also revealed that the surface friction, along with the flow and geometrical parameters, has a significant effect on the cyclone performance.

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

The impact of reinforcement contingencies on AD/HD: a review and theoretical appraisal.

Science.gov (United States)

Luman, Marjolein; Oosterlaan, Jaap; Sergeant, Joseph A

2005-02-01

One of the core deficits in attention deficit/hyperactivity disorder (AD/HD) is thought to be an aberrant sensitivity to reinforcement, such as reward and response cost. Twenty-two studies (N=1181 children) employing AD/HD and reinforcement contingencies are reviewed from vantage points: task performance, motivation, and psychophysiology. Results indicate that reinforcement contingencies have a positive impact on task performance and levels of motivation for both children with AD/HD and normal controls. There is evidence that the effect related to task performance is somewhat more prominent in AD/HD. There is some evidence that a high intensity of reinforcement is highly effective in AD/HD. Children with AD/HD prefer immediate over delayed reward. From a psychophysiological point of view, children with AD/HD seem less sensitive to reinforcement compared to controls. While comorbid disorders are suggested to be confounders of the dependent variables, many studies do not examine the effect of oppositional defiant disorder (ODD) and conduct disorder (CD). We discuss the implications of the findings for five theoretical frameworks, including the model by, the cognitive-energetic model (CEM), the dual-pathway model and the BIS/BAS model. Results show a discrepancy between the theoretical models and the behavioural findings.

Theoretical aspects and the experience of studying spectra of low-frequency microseisms

Science.gov (United States)

Birialtsev, E.; Vildanov, A.; Eronina, E.; Rizhov, D.; Rizhov, V.; Sharapov, I.

2009-04-01

spectral parameters of microseisms and reservoir parameters were investigated on results of subsequent drilling. Dependences of the low-frequency seismic signal from collecting properties of the reservoir which have been identified indicate that the change in the spectrum of microseisms occurs when changing filtration and capacitive properties of the reservoir-collector. Changes of physical properties of oil also affect to spectral anomalies of the microseismic field. Obtained dependencies of the influence of a deposit and fluid parameters on spectral characteristics of microseisms are consistent with theoretical ideas about the nature of this influence. In general, performed the research allows confirming previously expressed hypothesis according the physical model of effect of low-frequency spectral anomalies in natural microseismic noise over oil and gas deposits and significantly refining the approach in the method of interpretation. Since the 2005 year the method of interpretation of microseismic spectrum anomalies which based on the hypothesis of filtering microseisms by geological medium widely are using by «Gradient» JSC on the territory of the Volga-Ural oil province. About 70 wells were drills according to results of our researches. According by results of independent experts the effectiveness of the forecasting is more 80%.