Experimental and Theoretical Investigation of Shock-Induced Reactions in Energetic Materials

Energy Technology Data Exchange (ETDEWEB)

Kay, Jeffrey J. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Park, Samuel [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Kohl, Ian Thomas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Knepper, Robert [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Farrow, Darcie [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tappan, Alexander S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-09-01

In this work, shock-induced reactions in high explosives and their chemical mechanisms were investigated using state-of-the-art experimental and theoretical techniques. Experimentally, ultrafast shock interrogation (USI, an ultrafast interferometry technique) and ultrafast absorption spectroscopy were used to interrogate shock compression and initiation of reaction on the picosecond timescale. The experiments yielded important new data that appear to indicate reaction of high explosives on the timescale of tens of picoseconds in response to shock compression, potentially setting new upper limits on the timescale of reaction. Theoretically, chemical mechanisms of shock-induced reactions were investigated using density functional theory. The calculations generated important insights regarding the ability of several hypothesized mechanisms to account for shock-induced reactions in explosive materials. The results of this work constitute significant advances in our understanding of the fundamental chemical reaction mechanisms that control explosive sensitivity and initiation of detonation.

Comparative experimental and theoretical investigations of the DM neutron moisture probe

DEFF Research Database (Denmark)

Ølgaard, Povl Lebeck; Haahr, Vagner

1967-01-01

Theoretical and experimental investigations of the Danish produced DM subsurface moisture probe have been carried out at the Research Establishment Risö, and the results obtained are presented in this paper. The DM probe contains an Am-Be fast neutron source and has a glass scintillator containing...

Experimental and Theoretical Investigations of a Mechanical Lever System Driven by a DC Motor

Science.gov (United States)

Nana, B.; Fautso Kuiate, G.; Yamgoué, S. B.

This paper presents theoretical and experimental results on the investigation of the dynamics of a nonlinear electromechanical system made of a lever arm actuated by a DC motor and controlled through a repulsive magnetic force. We use the method of harmonic balance to derive oscillatory solutions. Theoretical tools such as, bifurcation diagrams, Lyapunov exponents, phase portraits, are used to unveil the rich nonlinear behavior of the system including chaos and hysteresis. The experimental results are in close accordance with the theoretical predictions.

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.)

Predicting Child Abuse Potential: An Empirical Investigation of Two Theoretical Frameworks

Science.gov (United States)

Begle, Angela Moreland; Dumas, Jean E.; Hanson, Rochelle F.

2010-01-01

This study investigated two theoretical risk models predicting child maltreatment potential: (a) Belsky's (1993) developmental-ecological model and (b) the cumulative risk model in a sample of 610 caregivers (49% African American, 46% European American; 53% single) with a child between 3 and 6 years old. Results extend the literature by using a…

Experimental and theoretical investigation of column - flat slab joint ductility

International Nuclear Information System (INIS)

Iskhakov, I.; Ribakov, Y.; Shah, A.

2009-01-01

Most modern seismic codes use ductility as one of the basic design parameters. Actually, ductility defines the ability of a structure or its elements to absorb energy by plastic deformations. Until the end of the previous century ductility was defined qualitatively. Most research works related to ductility are focused on structural elements' sections. This study was aimed at complex experimental and theoretical investigation of flat slab-column joints ductility. It is one of the first attempts to obtain quantitative values of joint's ductility for the case of high strength concrete columns and normal strength concrete slabs. It was shown that the flat slab-column joint is a three-dimension (3D) element and its ductility in horizontal and vertical directions are different. This is the main difference between ductility of elements and joint ductility. In case of flat slab-column joints, essential contribution to joint's ductility can be obtained due to the slab's confining effect. Based on experimental data, the authors demonstrate that flat slab-column joint's ductility depends on the joint's confining effect in two horizontal and vertical directions. Furthermore, the influence of slab load intensity and slab reinforcement ratio on the joint's ductility is performed in this study. It is also demonstrated that the effect of the ratio between the slab thickness and the column's section dimension on the ductility parameter is significant. Equations for obtaining a quantitative value of a flat slab-column joint's ductility parameter were developed.

Theoretical investigation of the extinction coefficient of magnetic fluid

Energy Technology Data Exchange (ETDEWEB)

Fang Xiaopeng; Xuan Yimin, E-mail: ymxuan@mail.njust.edu.cn; Li Qiang [Nanjing University of Science and Technology, School of Energy and Power Engineering (China)

2013-05-15

A new theoretical approach for calculating the extinction coefficient of magnetic fluid is proposed, which is based on molecular dynamics (MD) simulation and T-matrix method. By means of this approach, the influence of particle diameter, particle volume fraction, and external magnetic filed on the extinction coefficient of magnetic fluid is investigated. The results show that the extinction coefficient of the magnetic fluid linearly increases with increase in the particle volume fraction. For a given particle volume fraction, the extinction coefficient increases with increase in the particle diameter which varies from 5 to 20 nm. When a uniform external magnetic filed is applied to the magnetic fluid, the extinction coefficient of the magnetic fluid presents an anisotropic feature. These results agree well with the reported experimental results. The proposed approach is applicable to investigating the optical properties of magnetic fluids.

Experimental and Theoretical Investigation of Subnanosecond Pulse Propagation in Graded Index Fibers

DEFF Research Database (Denmark)

Nicolaisen, Ejner; Hansen, J. J. Ramskov

1977-01-01

The propagation in a fibre which does not exhibit any mode coupling is investigated by varying the launching conditions. It is shown that for this fibre there exists a trade-off between dispersion and power coupling efficiency. The measurements are compared to theoretical calculations taking leak...

Theoretical Investigations of Novel Materials for Nitrogen Fixation

DEFF Research Database (Denmark)

Howalt, Jakob Geelmuyden

This thesis is dedicated to the investigation and design of new catalyst materials for electrochemical ammonia production and especially the properties of the under-coordinated reaction sites on nanoparticles has been studied in great detail. Additionally, a universal transition state relation...... choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters. Theoretical studies of producing ammonia electrochemically at ambient...... hydrogen and nitrogen. These scaling relations and free energy corrections are used to establish volcanoes describing the onset potential for electrochemical ammonia production and hence describe the potential determining steps for the electrochemical ammonia production. The competing hydrogen evolution...

Intelligence, previous convictions and interrogative suggestibility: a path analysis of alleged false-confession cases.

Science.gov (United States)

Sharrock, R; Gudjonsson, G H

1993-05-01

The main purpose of this study was to investigate the relationship between interrogative suggestibility and previous convictions among 108 defendants in criminal trials, using a path analysis technique. It was hypothesized that previous convictions, which may provide defendants with interrogative experiences, would correlate negatively with 'shift' as measured by the Gudjonsson Suggestibility Scale (Gudjonsson, 1984a), after intelligence and memory had been controlled for. The hypothesis was partially confirmed and the theoretical and practical implications of the findings are discussed.

Mass and Position Determination in MEMS Resonant Mass Sensors: Theoretical and Experimental Investigation

KAUST Repository

Bouchaala, Adam M.

2016-12-05

We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam is modeled as a nonlinear Euler-Bernoulli beam and a perturbation technique is used to develop a closed-form expression for the frequency shift due to an added mass at a specific location on the microbeam surface. The experimental investigation was conducted on a microbeam made of Polyimide with a special lower electrode to excite both of the first and second modes of vibration. Using an ink-jet printer, we deposited droplets of polymers with a defined mass and position on the surface of the microbeam and we measured the shifts in its resonance frequencies. The theoretical predictions of the mass and position of the deposited droplets match well with the experimental measurements.

Mass and Position Determination in MEMS Resonant Mass Sensors: Theoretical and Experimental Investigation

KAUST Repository

Bouchaala, Adam M.; Nayfeh, Ali H.; Jaber, Nizar; Younis, Mohammad I.

2016-01-01

We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam is modeled as a nonlinear Euler-Bernoulli beam and a perturbation technique is used to develop a closed-form expression for the frequency shift due to an added mass at a specific location on the microbeam surface. The experimental investigation was conducted on a microbeam made of Polyimide with a special lower electrode to excite both of the first and second modes of vibration. Using an ink-jet printer, we deposited droplets of polymers with a defined mass and position on the surface of the microbeam and we measured the shifts in its resonance frequencies. The theoretical predictions of the mass and position of the deposited droplets match well with the experimental measurements.

Theoretical Investigation into Spectral Coexistence of CDMA and TDMA Systems

Directory of Open Access Journals (Sweden)

A.M. Abbosh

2008-12-01

Full Text Available The scarcity of available radio spectrum presently limits the extension of modern multimedia systems. This paper presents a theoretical investigation into the possibility of using a frequency overlay of a narrowband Code Division Multiple Access (CDMA System and a Time Division Multiple Access (TDMA System to provide a greater spectral efficiency. This paper shows that under certain conditions the two systems can operate in the same frequency band and in the same area with a considerable improvement in the overall capacity of the whole system.

Theoretical Investigation of CO{sub 2} Adsorption on Graphene

Energy Technology Data Exchange (ETDEWEB)

Lee, Kunjoon; Kim, Seungjoon [Hannam Univ., Daejeon (Korea, Republic of)

2013-10-15

The adsorption of carbon dioxide on graphene sheets was theoretically investigated using density functional theory (DFT) and MP{sub 2} calculations. Geometric parameters and adsorption energies were computed at various levels of theory. The CO{sub 2} chemisorption energies on graphene-C{sub 40} assuming high pressure are predicted to be 71.2-72.1 kcal/mol for the lactone systems depending on various C-O orientations at the UCAM-B3LYP level of theory. Physisorption energies of CO{sub 2} on graphene were predicted to be 2.1 and 3.3 kcal/mol, respectively, at the single-point UMP2/6-31G{sup **} level of theory for perpendicular and parallel orientations.

A game theoretic investigation of deception in network security

Energy Technology Data Exchange (ETDEWEB)

Carroll, Thomas E.; Grosu, Daniel

2010-12-03

We perform a game theoretic investigation of the effects of deception on the interactions between an attacker and a defender of a computer network. The defender can employ camouflage by either disguising a normal system as a honeypot or by disguising a honeypot as a normal system. We model the interactions between defender and attacker using a signaling game, a non-cooperative two player dynamic game of incomplete information. For this model, we determine which strategies admit perfect Bayesian equilibria. These equilibria are refined Nash equilibria in which neither the defender nor the attacker will unilaterally choose to deviate from their strategies. Finally, we discuss the benefits of employing deceptive equilibrium strategies in the defense of a computer network.

Theoretical investigation of radical species formed from L-α-alanine under gamma-irradiation

International Nuclear Information System (INIS)

Simion, C.

2008-01-01

Gamma-irradiated L-α-alanine used in EPR-coupled dosimetry has a complex EPR spectrum at room temperature. Changing the temperature or other conditions of the irradiated samples leads to varied EPR spectrum, i.e., some components disappear and/or new ones are formed. We used both molecular mechanics (MM+) and semiempirical (AM1) methods to perform a theoretical investigation of the seven radical species that have been experimentally detected. We established their order of priority in the given simulation conditions (at 0 K, in vacuo). The formation stages advanced for these long-lived radical species were characterized by a theoretical determination of the reaction enthalpies. (author)

Learning curves, taking instructions, and patient safety: using a theoretical domains framework in an interview study to investigate prescribing errors among trainee doctors

Directory of Open Access Journals (Sweden)

Duncan Eilidh M

2012-09-01

Full Text Available Abstract Background Prescribing errors are a major source of morbidity and mortality and represent a significant patient safety concern. Evidence suggests that trainee doctors are responsible for most prescribing errors. Understanding the factors that influence prescribing behavior may lead to effective interventions to reduce errors. Existing investigations of prescribing errors have been based on Human Error Theory but not on other relevant behavioral theories. The aim of this study was to apply a broad theory-based approach using the Theoretical Domains Framework (TDF to investigate prescribing in the hospital context among a sample of trainee doctors. Method Semistructured interviews, based on 12 theoretical domains, were conducted with 22 trainee doctors to explore views, opinions, and experiences of prescribing and prescribing errors. Content analysis was conducted, followed by applying relevance criteria and a novel stage of critical appraisal, to identify which theoretical domains could be targeted in interventions to improve prescribing. Results Seven theoretical domains met the criteria of relevance: “social professional role and identity,” “environmental context and resources,” “social influences,” “knowledge,” “skills,” “memory, attention, and decision making,” and “behavioral regulation.” From critical appraisal of the interview data, “beliefs about consequences” and “beliefs about capabilities” were also identified as potentially important domains. Interrelationships between domains were evident. Additionally, the data supported theoretical elaboration of the domain behavioral regulation. Conclusions In this investigation of hospital-based prescribing, participants’ attributions about causes of errors were used to identify domains that could be targeted in interventions to improve prescribing. In a departure from previous TDF practice, critical appraisal was used to identify additional domains

Learning curves, taking instructions, and patient safety: using a theoretical domains framework in an interview study to investigate prescribing errors among trainee doctors.

Science.gov (United States)

Duncan, Eilidh M; Francis, Jill J; Johnston, Marie; Davey, Peter; Maxwell, Simon; McKay, Gerard A; McLay, James; Ross, Sarah; Ryan, Cristín; Webb, David J; Bond, Christine

2012-09-11

Prescribing errors are a major source of morbidity and mortality and represent a significant patient safety concern. Evidence suggests that trainee doctors are responsible for most prescribing errors. Understanding the factors that influence prescribing behavior may lead to effective interventions to reduce errors. Existing investigations of prescribing errors have been based on Human Error Theory but not on other relevant behavioral theories. The aim of this study was to apply a broad theory-based approach using the Theoretical Domains Framework (TDF) to investigate prescribing in the hospital context among a sample of trainee doctors. Semistructured interviews, based on 12 theoretical domains, were conducted with 22 trainee doctors to explore views, opinions, and experiences of prescribing and prescribing errors. Content analysis was conducted, followed by applying relevance criteria and a novel stage of critical appraisal, to identify which theoretical domains could be targeted in interventions to improve prescribing. Seven theoretical domains met the criteria of relevance: "social professional role and identity," "environmental context and resources," "social influences," "knowledge," "skills," "memory, attention, and decision making," and "behavioral regulation." From critical appraisal of the interview data, "beliefs about consequences" and "beliefs about capabilities" were also identified as potentially important domains. Interrelationships between domains were evident. Additionally, the data supported theoretical elaboration of the domain behavioral regulation. In this investigation of hospital-based prescribing, participants' attributions about causes of errors were used to identify domains that could be targeted in interventions to improve prescribing. In a departure from previous TDF practice, critical appraisal was used to identify additional domains that should also be targeted, despite participants' perceptions that they were not relevant to

Mass and position determination in MEMS mass sensors: a theoretical and an experimental investigation

KAUST Repository

Bouchaala, Adam M.; Nayfeh, Ali H.; Jaber, Nizar; Younis, Mohammad I.

2016-01-01

We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam

An Experimental and Theoretical Investigation of Electrostatically Coupled Cantilever Microbeams

KAUST Repository

Ilyas, Saad

2016-06-16

We present an experimental and theoretical investigation of the static and dynamic behavior of electrostatically coupled laterally actuated silicon microbeams. The coupled beam resonators are composed of two almost identical flexible cantilever beams forming the two sides of a capacitor. The experimental and theoretical analysis of the coupled system is carried out and compared against the results of beams actuated with fixed electrodes individually. The pull-in characteristics of the electrostatically coupled beams are studied, including the pull-in time. The dynamics of the coupled dual beams are explored via frequency sweeps around the neighborhood of the natural frequencies of the system for different input voltages. Good agreement is reported among the simulation results and the experimental data. The results show considerable drop in the pull-in values as compared to single microbeam resonators. The dynamics of the coupled beam resonators are demonstrated as a way to increase the bandwidth of the resonator near primary resonance as well as a way to introduce increased frequency shift, which can be promising for resonant sensing applications. Moreover the dynamic pull-in characteristics are also studied and proposed as a way to sense the shift in resonance frequency.

Theoretical and experimental investigation of shock wave stressing of metal powders by an explosion

Directory of Open Access Journals (Sweden)

Lukyanov Ya.L.

2011-01-01

Full Text Available Joint theoretical and experimental investigations have allowed to realize an approach with use of mathematical and physical modeling of processes of a shock wave loading of powder materials. Hugoniot adiabats of the investigated powder have been measured with a noncontact electromagnetic method. The mathematical model of elastic-plastic deformation of the powder media used in the investigation has been validated. Numerical simulation of shock wave propagation and experimental assembly deformation has been performed.

A Theoretical Investigation of Composite Overwrapped Pressure Vessel (COPV) Mechanics Applied to NASA Full Scale Tests

Science.gov (United States)

Thesken, John C.; Murthy, Pappu L. N.; Phoenix, S. L.; Greene, N.; Palko, Joseph L.; Eldridge, Jeffrey; Sutter, James; Saulsberry, R.; Beeson, H.

2009-01-01

A theoretical investigation of the factors controlling the stress rupture life of the National Aeronautics and Space Administration's (NASA) composite overwrapped pressure vessels (COPVs) continues. Kevlar (DuPont) fiber overwrapped tanks are of particular concern due to their long usage and the poorly understood stress rupture process in Kevlar filaments. Existing long term data show that the rupture process is a function of stress, temperature and time. However due to the presence of a load sharing liner, the manufacturing induced residual stresses and the complex mechanical response, the state of actual fiber stress in flight hardware and test articles is not clearly known. This paper is a companion to a previously reported experimental investigation and develops a theoretical framework necessary to design full-scale pathfinder experiments and accurately interpret the experimentally observed deformation and failure mechanisms leading up to static burst in COPVs. The fundamental mechanical response of COPVs is described using linear elasticity and thin shell theory and discussed in comparison to existing experimental observations. These comparisons reveal discrepancies between physical data and the current analytical results and suggest that the vessel s residual stress state and the spatial stress distribution as a function of pressure may be completely different from predictions based upon existing linear elastic analyses. The 3D elasticity of transversely isotropic spherical shells demonstrates that an overly compliant transverse stiffness relative to membrane stiffness can account for some of this by shifting a thin shell problem well into the realm of thick shell response. The use of calibration procedures are demonstrated as calibrated thin shell model results and finite element results are shown to be in good agreement with the experimental results. The successes reported here have lead to continuing work with full scale testing of larger NASA COPV

Theoretical and experimental investigations of frustrated pyrochlore magnets

International Nuclear Information System (INIS)

Champion, John Dickon Mathison

2001-01-01

This thesis describes the investigation of frustrated magnetic systems based on the pyrochlore lattice of corner-sharing tetrahedra. Monte Carlo simulations and analytical calculations have been performed on a pyrochlore ferromagnet with local (111) easy-axis anisotropy related to the problem of 'spin ice'. The anisotropy-temperature-magnetic field phase diagram was determined. It contained a tricritical point as well as features related to some real ferroelectrics. A pyrochlore antiferromagnet with local (111) easy-plane anisotropy was studied by Monte Carlo simulation. A general expression for its degenerate ground states was discovered and normal- modes out of the ground states were calculated. Both systems are frustrated yet have a long-range ordered state at low temperature. The degeneracy lifting observed is discussed as well as the reasons for its presence. The rare-earth titanate series Ln 2 Ti 2 O 7 (Ln = rare earth), crystallizes in the Fd3-barm space group, with the magnetic ions situated on the 16c sites which constitute the pyrochlore lattice. Crystal-field effects are known to play a significant role in the frustration observed in these compounds. Powder neutron diffraction was performed on gadolinium and erbium titanate. Both systems are frustrated antiferromagnets yet show long-range magnetic order at ∼ 1 K and ∼ 1.2 K respectively. The magnetic structures of both these compounds have been determined by powder neutron diffraction techniques and related to other theoretical results as well as the theoretical results of the author. Further neutron scattering experiments on the 'spin ice' materials Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 are also described. (author)

Theoretical investigation of the electronic structure of a substituted nickel phthalocyanine

Energy Technology Data Exchange (ETDEWEB)

Kaur, Prabhjot, E-mail: prabhphysics@gmail.com; Sachdeva, Ritika [Department of Physics, Panjab University Chandigarh-160014, Chandigarh (India); Singh, Sukhwinder [Department of Physics, Govt. College for Girls, Ludhiana-141008, Ludhiana (India)

2016-05-23

The optimized geometry and electronic structure of an organic compound nickel phthalocyanine tetrasulfonic acid tetra sodium salt have been investigated using density functional theory. We have also optimized the structure of nickel phthalocyanine tetrasulfonic acid tetra sodium salt in dimethyl sulfoxide to study effects of solvent on the electronic structure and transitions. Experimentally, the electronic transitions have been studied using UV-VIS spectroscopic technique. It is observed that the electronic transitions obtained from the theoretical studies generally agree with the experiment.

Theoretical investigation on the magnetic and electric properties in TbSb compound through an anisotropic microscopic model

Energy Technology Data Exchange (ETDEWEB)

Ranke, P. J. von, E-mail: von.ranke@uol.com.br; Ribeiro, P. O.; Alho, B. P.; Alvarenga, T. S. T.; Nobrega, E. P.; Caldas, A.; Sousa, V. S. R.; Lopes, P. H. O.; Oliveira, N. A. de [Instituto de Física, Universidade do Estado do Rio de Janeiro–UERJ, Rua São Francisco Xavier, 524, 20550-013 Rio de Janeiro (RJ) (Brazil); Carvalho, A. Magnus G. [Laboratório Nacional de Luz Síncrotron, CNPEM, 13083-970 Campinas, São Paulo (Brazil)

2016-05-14

We report the strong correlations between the magnetoresistivity and the magnetic entropy change in the cubic antiferromagnetic TbSb compound. The theoretical investigation was performed through a microscopic model which takes into account the crystalline electrical field anisotropy, exchange coupling interactions between the up and down magnetic sublattices, and the Zeeman interaction. The easy magnetization directions changes from 〈001〉 to 〈110〉 and then to 〈111〉 observed experimentally was successfully theoretically described. Also, the calculation of the temperature dependence of electric resistivity showed good agreement with the experimental data. Theoretical predictions were calculated for the temperature dependence of the magnetic entropy and resistivity changes upon magnetic field variation. Besides, the difference in the spin up and down sublattices resistivity was investigated.

The physics and chemistry of dusty plasmas: A laboratory and theoretical investigation

Science.gov (United States)

Whipple, E. C.

1986-01-01

Theoretical work on dusty plasmas was conducted in three areas: collective effects in a dusty plasma, the role of dusty plasmas in cometary atmospheres, and the role of dusty plasmas in planetary atmospheres (particularly in the ring systems of the giant planets). Laboratory investigations consisted of studies of dust/plasma interactions and stimulated molecular excitation and infrared emission by charged dust grains. Also included is a list of current publications.

Mass and position determination in MEMS mass sensors: a theoretical and an experimental investigation

KAUST Repository

Bouchaala, Adam M.

2016-08-31

We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam is modeled as a nonlinear Euler-Bernoulli beam and a perturbation technique is used to develop a closed-form expression for the frequency shift due to an added mass at a specific location on the microbeam surface. The experimental investigation was conducted on a microbeam made of Polyimide with a special lower electrode to excite both of the first and second modes of vibration. Using an ink-jet printer, we deposited droplets of polymers with a defined mass and position on the surface of the microbeam and we measured the shifts in its resonance frequencies. The theoretical predictions of the mass and position of the deposited droplets match well with the experimental measurements.

Theoretical investigations of grout seal longevity - Final report

International Nuclear Information System (INIS)

Alcorn, S.; Coons, W.; Christian-Frear, T.; Wallace, M.

1992-04-01

Theoretical investigations into the longevity of repository seals have dealt primarily with the development of a methodology to evaluate interactions between portland cement-based grout and groundwater. Evaluation of chemical thermodynamic equilibria between grout and groundwater, and among grout, groundwater, and granitic host rock phases using the geochemical codes EQ3NR/EQ6 suggests that a fracture filled with grout and saturated with groundwater will tend to fill and 'tighten' with time. Results of these investigations suggest that cement grout seals will maintain an acceptable level of performance for tens of thousands to millions of years, provided the repository is sited where groundwater chemistry is compatible with the seals and hydrologic gradients are low. The results of the grout: groundwater: rock calculations suggest that buffering of the fracture seals chemical systems by the granite rock may be important in determining the long-term fate of grout seals and the resulting phase assemblage in the fracture. The similarity of the modelled reaction products to those observed in naturally filled fractures suggests that with time equilibrium will be approached and grouted fractures subject to low hydrologic gradients will continue to seal. If grout injected into fractures materially reduces groundwater flux, the approach to chemical equilibrium will likely be accelerated. In light of this, even very thin or imperfectly grouted fractures would tighten in suitable hydrogeologic environments. (29 refs.) (au)

Investigations on Actuator Dynamics through Theoretical and Finite Element Approach

Directory of Open Access Journals (Sweden)

Somashekhar S. Hiremath

2010-01-01

Full Text Available This paper gives a new approach for modeling the fluid-structure interaction of servovalve component-actuator. The analyzed valve is a precision flow control valve-jet pipe electrohydraulic servovalve. The positioning of an actuator depends upon the flow rate from control ports, in turn depends on the spool position. Theoretical investigation is made for No-load condition and Load condition for an actuator. These are used in finite element modeling of an actuator. The fluid-structure-interaction (FSI is established between the piston and the fluid cavities at the piston end. The fluid cavities were modeled with special purpose hydrostatic fluid elements while the piston is modeled with brick elements. The finite element method is used to simulate the variation of cavity pressure, cavity volume, mass flow rate, and the actuator velocity. The finite element analysis is extended to study the system's linearized response to harmonic excitation using direct solution steady-state dynamics. It was observed from the analysis that the natural frequency of the actuator depends upon the position of the piston in the cylinder. This is a close match with theoretical and simulation results. The effect of bulk modulus is also presented in the paper.

Theoretical Investigation of Trust in Small and Medium Sized Enterprises

Directory of Open Access Journals (Sweden)

Valentinas Navickas

2014-06-01

Full Text Available The hectic pace of competition pushes the sector of small and medium enterprise to adopt sophisticated marketing ideas. In this context, customers are becoming more and more selective. However, expansion possibilities are burdened by the great variety of limitations. The current study paper aims to investigate the academic perception of trust which is treated as competitive advantage for small and medium enterprises. The object of the article is trust in small and medium enterprises. It has three objectives: to analyse small and medium enterprise characteristics through the academic perspective; to consider trust from the theoretical point of view; and to present the models that centre their attention on the trust as a construct that enhances customer satisfaction. Regarding the novelty of the current study, it brings a novel approach on a great variety of collected understandings of trust and puts an important foundation for future theory and practice investigations.

Theoretical investigation of the weak interaction between graphene and alcohol solvents

Science.gov (United States)

Wang, Haining; Chen, Sian; Lu, Shanfu; Xiang, Yan

2017-05-01

The dispersion of graphene in five different alcohol solvents was investigated by evaluating the binding energy between graphene and alcohol molecules using DFT-D method. The calculation showed the most stable binding energy appeared at the distance of ∼3.5 Å between graphene and alcohol molecules and increased linearly as changing the alcohol from methanol to 1-pentanol. The weak interaction was further graphically illustrated using the reduced density gradient method. The theoretical study revealed alcohols with more carbon atoms could be a good starting point for screening suitable solvents for graphene dispersion.

Theoretical investigations of quantum correlations in NMR multiple-pulse spin-locking experiments

Science.gov (United States)

Gerasev, S. A.; Fedorova, A. V.; Fel'dman, E. B.; Kuznetsova, E. I.

2018-04-01

Quantum correlations are investigated theoretically in a two-spin system with the dipole-dipole interactions in the NMR multiple-pulse spin-locking experiments. We consider two schemes of the multiple-pulse spin-locking. The first scheme consists of π /2-pulses only and the delays between the pulses can differ. The second scheme contains φ-pulses (0Quantum discord is obtained for the first scheme of the multiple-pulse spin-locking experiment at different temperatures.

Theoretical Investigation of an Electrogasdynamic Generator

Energy Technology Data Exchange (ETDEWEB)

Palmgren, S

1968-05-15

In an electrogasdynamic generator a portion of the enthalpy of a high velocity gas flow is converted directly into electrical energy through forcing unipolar charge carriers against an electric field. In a first attempt we try to describe this process by use of a one-dimensional mathematical model with an adiabatic flow. An exact analytic equation is derived for this case. Assuming the interaction between the charge carriers and the gas to be a perturbation of the first order this equation can be solved analytically. The zero order perturbation, i. e. constant thermodynamic state of the flow, agrees with previous analyses. It is found that this is an adequate approximation for the linear model. A complete analysis of a cylindrical EGD generator must however take into account the radial electric field due to the space charge and the losses due to radial diffusion and mobility. A tentative investigation of a three dimensional axially symmetric model has therefore been made, including a survey and criticism of some earlier analyses.

Theoretical and numerical investigations of inverse patchy colloids in the fluid phase

International Nuclear Information System (INIS)

Kalyuzhnyi, Yurij V.; Bianchi, Emanuela; Ferrari, Silvano; Kahl, Gerhard

2015-01-01

We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter sized particles with differently charged surface regions. We extend conventional integral equation schemes to this particular class of systems: our approach is based on the so-called multi-density Ornstein-Zernike equation, supplemented with the associative Percus-Yevick approximation (APY). To validate the accuracy of our framework, we compare the obtained results with data extracted from NpT and NVT Monte Carlo simulations. In addition, other theoretical approaches are used to calculate the properties of the system: the reference hypernetted-chain (RHNC) method and the Barker-Henderson thermodynamic perturbation theory. Both APY and RHNC frameworks provide accurate predictions for the pair distribution functions: APY results are in slightly better agreement with MC data, in particular at lower temperatures where the RHNC solution does not converge

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

The water dimer II: Theoretical investigations

Energy Technology Data Exchange (ETDEWEB)

Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J.

2018-03-29

As the archetype of hydrogen bonding between water molecules, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the theoretical advances using electronic structure methods pertaining to the structure, hydrogen bonding and vibrational spectroscopy of the water dimer as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and liquid water.

Conceptual aspects: analyses law, ethical, human, technical, social factors of development ICT, e-learning and intercultural development in different countries setting out the previous new theoretical model and preliminary findings

NARCIS (Netherlands)

Kommers, Petrus A.M.; Smyrnova-Trybulska, Eugenia; Morze, Natalia; Issa, Tomayess; Issa, Theodora

2015-01-01

This paper, prepared by an international team of authors focuses on the conceptual aspects: analyses law, ethical, human, technical, social factors of ICT development, e-learning and intercultural development in different countries, setting out the previous and new theoretical model and preliminary

Theoretical and numerical investigations of sub-wavelength diffractive optical structures

DEFF Research Database (Denmark)

Dridi, Kim

2000-01-01

The work in this thesis concerns theoretical and numerical investigations of sub-wavelength diffractive optical structures, relying on advanced two-dimensional vectorial numerical models that have applications in Optics and Electromagnetics. Integrated Optics is predicted to play a major role......, such as in dielectric waveguides with gratings and periodic media or photonic crystal structures. The vectorial electromagnetic nature of light is therefore taken into account in the modeling of these diffractive structures. An electromagnetic vector-field model for optical components design based on the classical...... finite-difference time domain method and exact radiation integrals is implemented for the polarization where the electric field vector is perpendicular to the two dimentional plane of symmetry. The computational model solves the full vectorial time domain Maxwell equations with general sources...

'Impulsar': Experimental and Theoretical Investigations

International Nuclear Information System (INIS)

Apollonov, V. V.

2008-01-01

The Objective of the 'Impulsar' project is to accomplish a circle of experimental, engineering and technological works on creation of a high efficiency laser rocket engine. The project includes many organizations of the rocket industry and Academy of Sciences of Russia. High repetition rate pulse-periodic CO 2 laser system project for launching will be presented. Optical system for 15 MW laser energy delivery and optical matrix of laser engine receiver will by discussed as well. Basic characteristics of the laser-based engine will be compared with theoretical predictions and important stages of further technology implementation (low frequency resonance). Relying on a wide cooperation of different branches of science and industry organizations it is very possible to use the accumulated potential for launching of nano-vehicles during the upcoming 4-5 years

Audiovisual Rehabilitation in Hemianopia: A Model-Based Theoretical Investigation.

Science.gov (United States)

Magosso, Elisa; Cuppini, Cristiano; Bertini, Caterina

2017-01-01

stimuli into short-latency saccades, possibly moving the stimuli into visual detection regions. The retina-SC-extrastriate circuit is related to restitutive effects: visual stimuli can directly elicit visual detection with no need for eye movements. Model predictions and assumptions are critically discussed in view of existing behavioral and neurophysiological data, forecasting that other oculomotor compensatory mechanisms, beyond short-latency saccades, are likely involved, and stimulating future experimental and theoretical investigations.

An experimental and theoretical investigation of creep buckling

International Nuclear Information System (INIS)

Ohya, H.

1977-01-01

The purpose of the present paper is to investigate creep buckling phenomena and the methods of analysis. Creep buckling experiments were performed on aluminum alloy 2024-T4 cylindrical shells having radius to thickness ratios of 16, 25, 50 and 80, in single, double and triple step axial compression at 250 0 C. It was observed that buckling occurred at one of the edges and the buckling mode depended on the radius to thickness ratio and also on the applied stress level. Thicker cylinders buckled in axisymmetric mode. Thinner ones under higher applied stress levels buckled in the asymmetric mode, whereas they under lower applied stress levels buckled in the axisymmetric mode. Creep buckling times were obtained from end shortening record of the cylinders. Experimental results were compared with theoretical values obtained by the following two methods. One is a simplified method to estimate buckling times, proposed by Gerard et al., Papirno et al. and others. The method is based on the fact that the creep buckling solutions are analogous to those of plastic buckling under a certain assumption. It was found that the bukling times could be reasonably estimated by this simplified method. The other is a finite element computer program for axisymmetric thin shells. This program is based on the incremental theory and can treat thermoelastoplastic creep analysis of axisymmetric thin shells with large deflection. Creep deformation behavior of cylindrical shells under axial compression and buckling times were calculated by the program and the effects of plasticity on buckling times were also investigated

Theoretical investigation of the long-lived metastable AlO{sup 2+} dication in gas phase

Energy Technology Data Exchange (ETDEWEB)

Sghaier, Onsi [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Abdallah, Hassan H. [Computational Nanotechnology Research Lab. CNRL, Salahaddin University, 44001 Erbil (Iraq); Department of Chemistry, College of Education, Salahaddin University, 44001 Erbil (Iraq); Abdullah, Hewa Y. [Computational Nanotechnology Research Lab. CNRL, Salahaddin University, 44001 Erbil (Iraq); Department of Physics, College of Education, Salahaddin University, 44001 Erbil (Iraq); Jaidane, Nejm Eddine [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications – LSAMA, Université de Tunis, Tunis (Tunisia); Al Mogren, Muneerah Mogren [Chemistry Department, Faculty of Science, King Saud University, PO Box 2455, Riyadh 11451 (Saudi Arabia); Hochlaf, Majdi, E-mail: hochlaf@univ-mlv.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France)

2016-09-30

Highlights: • Theoretical investigation of gas-phase molecular species AlO{sup 2+}. • Spectroscopic parameters of this dication in its electronic ground and exited states. • Theoretical double ionization spectrum of AlO. - Abstract: We report the results of a detailed theoretical study of the electronic ground and excited states of the gas-phase doubly charged ion AlO{sup 2+} using high-level ab initio computer calculations. Both standard and explicitly correlated methods were used to calculate their potential energy curves and spectroscopic parameters. These computations show that the ground state of AlO{sup 2+} is X{sup 2}Π. The internuclear equilibrium distance of AlO{sup 2+}(X{sup 2}Π) is computed 1.725 Å. We also deduced the adiabatic double ionization and charge stripping energies of AlO to be about 27.45 eV and 17.80 eV, respectively.

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.

An experimental and theoretical investigation of creep buckling

International Nuclear Information System (INIS)

Ohya, H.

1977-01-01

Creep buckling is one of the failure modes which must be taken into consideration for the design of structures exposed to elevated temperatures. And, rules are provided in ASME Boiler and Pressure Vessel Code Case 1592 to prevent the creep buckling. However, methods of analysis are not provided in Code Case, and selecting the methods of analysis is left to owners and manufacturers. The purpose of the present paper is to investigate creep buckling phenomena and the methods of analysis. Creep buckling experiments were performed on aluminum alloy 2024-T4 cylindrical shells having radius to thickness ratios of 16, 25, 50 and 80, in single, double and triple step axial compression at 250 0 C. It was observed that buckling occurred at one of the edges and the buckling mode depended on the radius to thickness ratio and also on the applied stress level. Thicker cylinders buckled in axisymmetric mode. Thinner ones under higher applied stress levels buckled in the asymmetric mode, whereas under lower applied stress levels they buckled in the axisymmetric mode. Creep buckling times were obtained from end shortening record of the cylinders. Experimental results were compared with theoretical values obtained by two methods. (Auth.)

Theoretical and Experimental Investigation of Heterojunction Interfaces

Science.gov (United States)

1983-11-01

every two surface atoms at the junction. In terms of our theoretical alchemy one proton must be added for every two surface atoms. Note that this...Chye. I. Lindau. P PianetU, C. M. Gamer , and W E Spicer, Phys Rev. B 17, 2682 11978|. "J. R. Waldrop and R W. Grant. Appl. Phys. Lett. 34. 630

An Experimental and Theoretical Investigation of a Micromirror Under Mixed-Frequency Excitation

KAUST Repository

Ilyas, Saad; Ramini, Abdallah; Carreno, Armando Arpys Arevalo; Younis, Mohammad I.

2015-01-01

We present an experimental and theoretical investigation of a micromachined mirror under a mixed-frequency signal composed of two harmonic ac sources. The micromirror is made of polyimide as the main structural layer. The experimental and theoretical dynamics are explored via frequency sweeps in the desired neighborhoods. One frequency is fixed while the other frequency is swept through a wide range to study the dynamic responses. To simulate the behavior of the micromirror, it is modeled as a single degree of freedom system, where the parameters of the model are extracted experimentally. A good agreement is reported among the simulation results and the experimental data. These responses are studied under different frequencies and input voltages. The results show interesting dynamics, where the system exhibits primary resonance and combination resonances of additive and subtractive type. The mixed excitation is demonstrated as a way to increase the bandwidth of the resonator near primary resonance, which can be promising for resonant sensing applications in the effort to increase the signal-noise ratio over extended frequency range.

An Experimental and Theoretical Investigation of a Micromirror Under Mixed-Frequency Excitation

KAUST Repository

Ilyas, Saad

2015-01-12

We present an experimental and theoretical investigation of a micromachined mirror under a mixed-frequency signal composed of two harmonic ac sources. The micromirror is made of polyimide as the main structural layer. The experimental and theoretical dynamics are explored via frequency sweeps in the desired neighborhoods. One frequency is fixed while the other frequency is swept through a wide range to study the dynamic responses. To simulate the behavior of the micromirror, it is modeled as a single degree of freedom system, where the parameters of the model are extracted experimentally. A good agreement is reported among the simulation results and the experimental data. These responses are studied under different frequencies and input voltages. The results show interesting dynamics, where the system exhibits primary resonance and combination resonances of additive and subtractive type. The mixed excitation is demonstrated as a way to increase the bandwidth of the resonator near primary resonance, which can be promising for resonant sensing applications in the effort to increase the signal-noise ratio over extended frequency range.

Prediction and Theoretical Investigation of the Morphology of ...

African Journals Online (AJOL)

Key Laboratory of Food Nutrition and Safety (Tianjin University of Science and ... Keywords: Erythromycin dihydrate, Morphology prediction, Theoretical ... For atomic charge assignments and .... interactions involved in its attachment energy, in.

A multiscale theoretical investigation of electric measurements in living bone : piezoelectricity and electrokinetics.

Science.gov (United States)

Lemaire, T; Capiez-Lernout, E; Kaiser, J; Naili, S; Rohan, E; Sansalone, V

2011-11-01

This paper presents a theoretical investigation of the multiphysical phenomena that govern cortical bone behaviour. Taking into account the piezoelectricity of the collagen-apatite matrix and the electrokinetics governing the interstitial fluid movement, we adopt a multiscale approach to derive a coupled poroelastic model of cortical tissue. Following how the phenomena propagate from the microscale to the tissue scale, we are able to determine the nature of macroscopically observed electric phenomena in bone.

Theoretical and Experimental Investigation of the Nonlinear Behavior of an Electrostatically Actuated In-Plane MEMS Arch

KAUST Repository

Ramini, Abdallah; Al Hennawi, Qais M.; Younis, Mohammad I.

2016-01-01

We present theoretical and experimental investigation of the nonlinear behavior of a clamped-clamped in-plane MEMS arch when excited by a DC electrostatic load superimposed to an AC harmonic load. Experimentally, a case study of in-plane silicon

Preliminary Findings in the Development of a Theoretical Framework for Investigating ICT Integration in Teacher Education

Directory of Open Access Journals (Sweden)

Suthagar Narasuman

2012-06-01

Full Text Available The following report is the result of a preliminary investigation in the development of a theoretical framework for investigating ICT integration, particularly in TESL (Teaching of English as a Second Language teacher training. The study is primarily an empirical effort to develop a theoretical framework for investigating ICT integration in TESL teacher training. In identifying the predictive variables for the framework, the researchers conducted an intensive review of the literature which included a review of various models used in studies on ICT integration. The contributing variables identified in the present study were age, gender, experience, ICT proficiency, attitude, access to ICT infrastructure, support services, and exposure to ICT professional development programmes. In developing the framework, the study sought to determine the extent to which the observed variability in ICT integration could be predicted by these factors. The sample comprised 266 respondents working at the faculty or English Language Unit in various teacher training institutions across the country. The study predominantly employed quantitative methods of data collection. Interview data was used to corroborate information derived from the survey data.

Vacuum ultraviolet photofragmentation of octadecane: photoionization mass spectrometric and theoretical investigation.

Science.gov (United States)

Xu, Jing; Sang, Pengpeng; Zhao, Lianming; Guo, Wenyue; Qi, Fei; Xing, Wei; Yan, Zifeng

The photoionization and fragmentation of octadecane were investigated with infrared laser desorption/tunable synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry (IRLD/VUV PIMS) and theoretical calculations. Mass spectra of octadecane were measured at various photon energies. The fragment ions were gradually detected with the increase of photon energy. The main fragment ions were assigned to radical ions (C n H 2 n +1 + , n  = 4-11) and alkene ions (C n H 2 n + , n  = 5-10). The ionization energy of the precursor and appearance energy of ionic fragments were obtained by measuring the photoionization efficiency spectrum. Possible formation pathways of the fragment ions were discussed with the help of density functional theory calculations.

An Experimental and Theoretical Investigation of Micropiiting in Wind Turbine Gears and Bearings

Energy Technology Data Exchange (ETDEWEB)

Kahraman, Ahmet

2012-03-28

In this research study, the micro-pitting related contact failures of wind turbine gearbox components were investigated both experimentally and theoretically. On the experimental side, a twin-disk type test machine was used to simulate wind turbine transmission contacts in terms of their kinematic (rolling and sliding speeds), surface roughnesses, material parameters and lubricant conditions. A test matrix that represents the ranges of contact conditions of the wind turbine gear boxes was defined and executed to bring an empirical understanding to the micro-pitting problem in terms of key contact parameters and operating conditions. On the theoretical side, the first deterministic micro-pitting model based on a mixed elastohydrodynamic lubrication formulations and multi-axial near-surface crack initiation model was developed. This physics-based model includes actual instantaneous asperity contacts associated with real surface roughness profiles for predicting the onset of the micro-pit formation. The predictions from the theoretical model were compared to the experimental data for validation of the models. The close agreement between the model and measurements was demonstrated. With this, the proposed model can be deemed suitable for identifying the mechanisms leading to micro-pitting of gear and bearing surfaces of wind turbine gear boxes, including all key material, lubricant and surface engineering aspects of the problem, and providing solutions to these micro-pitting problems.

Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation

Science.gov (United States)

da Silva, Jorge Alberto Valle; Modesto-Costa, Lucas; de Koning, Martijn C.; Borges, Itamar; França, Tanos Celmar Costa

2018-01-01

In this work, quaternary and non-quaternary oximes designed to bind at the peripheral site of acetylcholinesterase previously inhibited by organophosphates were investigated theoretically. Some of those oximes have a large number of degrees of freedom, thus requiring an accurate method to obtain molecular geometries. For this reason, the density functional theory (DFT) was employed to refine their molecular geometries after conformational analysis and to compare their 1H and 13C nuclear magnetic resonance (NMR) theoretical signals in gas-phase and in solvent. A good agreement with experimental data was achieved and the same theoretical approach was employed to obtain the geometries in water environment for further studies.

Theoretical and practical investigation of the electromagnetic radiation fields from the Sabborah radio broadcasting station

International Nuclear Information System (INIS)

Kharita, M. H.; Abo Kasem, I.; Kattab, A.

2008-01-01

This work has special importance as it aims at the investigation of the electromagnetic radiation from the Sabborah radio broadcasting station. The report includes general introduction to the physics of the electromagnetic fields and the biological effects of these fields and consequently its health effects. The bases of the recommended exposure limits according to the International Commission on Non-Ionizing Radiation Protection (ICNIRP) have been discussed in addition to the theoretical and practical investigations. This report summarizes the results of this study and the final recommendations. (author)

Investigation of previously derived Hyades, Coma, and M67 reddenings

International Nuclear Information System (INIS)

Taylor, B.J.

1980-01-01

New Hyades polarimetry and field star photometry have been obtained to check the Hyades reddening, which was found to be nonzero in a previous paper. The new Hyades polarimetry implies essentially zero reddening; this is also true of polarimetry published by Behr (which was incorrectly interpreted in the previous paper). Four photometric techniques which are presumed to be insensitive to blanketing are used to compare the Hyades to nearby field stars; these four techniques also yield essentially zero reddening. When all of these results are combined with others which the author has previously published and a simultaneous solution for the Hyades, Coma, and M67 reddenings is made, the results are E (B-V) =3 +- 2 (sigma) mmag, -1 +- 3 (sigma) mmag, and 46 +- 6 (sigma) mmag, respectively. No support for a nonzero Hyades reddening is offered by the new results. When the newly obtained reddenings for the Hyades, Coma, and M67 are compared with results from techniques given by Crawford and by users of the David Dunlap Observatory photometric system, no differences between the new and other reddenings are found which are larger than about 2 sigma. The author had previously found that the M67 main-sequence stars have about the same blanketing as that of Coma and less blanketing than the Hyades; this conclusion is essentially unchanged by the revised reddenings

Terahertz Generation in an Electrically Biased Optical Fiber: A Theoretical Investigation

Directory of Open Access Journals (Sweden)

Montasir Qasymeh

2012-01-01

Full Text Available We propose and theoretically investigate a novel approach for generating terahertz (THz radiation in a standard single-mode fiber. The optical fiber is mediated by an electrostatic field, which induces an effective second-order nonlinear susceptibility via the Kerr effect. The THz generation is based on difference frequency generation (DFG. A dispersive fiber Bragg grating (FBG is utilized to phase match the two interacting optical carriers. A ring resonator is utilized to boost the optical intensities in the biased optical fiber. A mathematical model is developed which is supported by a numerical analysis and simulations. It is shown that a wide spectrum of a tunable THz radiation can be generated, providing a proper design of the FBG and the optical carriers.

Nonlinear dynamics of an electrically actuated mems device: Experimental and theoretical investigation

KAUST Repository

Ruzziconi, Laura

2013-11-15

This study deals with an experimental and theoretical investigation of an electrically actuated micro-electromechanical system (MEMS). The experimental nonlinear dynamics are explored via frequency sweeps in a neighborhood of the first symmetric natural frequency, at increasing values of electrodynamic excitation. Both the non-resonant branch, the resonant one, the jump between them, and the presence of a range of inevitable escape (dynamic pull-in) are observed. To simulate the experimental behavior, a single degree-offreedom spring mass model is derived, which is based on the information coming from the experimentation. Despite the apparent simplicity, the model is able to catch all the most relevant aspects of the device response. This occurs not only at low values of electrodynamic excitation, but also at higher ones. Nevertheless, the theoretical predictions are not completely fulfilled in some aspects. In particular, the range of existence of each attractor is smaller in practice than in the simulations. This is because, under realistic conditions, disturbances are inevitably encountered (e.g. discontinuous steps when performing the sweeping, approximations in the modeling, etc.) and give uncertainties to the operating initial conditions. A reliable prediction of the actual (and not only theoretical) response is essential in applications. To take disturbances into account, we develop a dynamical integrity analysis. Integrity profiles and integrity charts are performed. They are able to detect the parameter range where each branch can be reliably observed in practice and where, instead, becomes vulnerable. Moreover, depending on the magnitude of the expected disturbances, the integrity charts can serve as a design guideline, in order to effectively operate the device in safe condition, according to the desired outcome. Copyright © 2013 by ASME.

Nonlinear dynamics of an electrically actuated mems device: Experimental and theoretical investigation

KAUST Repository

Ruzziconi, Laura; Ramini, Abdallah H.; Younis, Mohammad I.; Lenci, Stefano

2013-01-01

This study deals with an experimental and theoretical investigation of an electrically actuated micro-electromechanical system (MEMS). The experimental nonlinear dynamics are explored via frequency sweeps in a neighborhood of the first symmetric natural frequency, at increasing values of electrodynamic excitation. Both the non-resonant branch, the resonant one, the jump between them, and the presence of a range of inevitable escape (dynamic pull-in) are observed. To simulate the experimental behavior, a single degree-offreedom spring mass model is derived, which is based on the information coming from the experimentation. Despite the apparent simplicity, the model is able to catch all the most relevant aspects of the device response. This occurs not only at low values of electrodynamic excitation, but also at higher ones. Nevertheless, the theoretical predictions are not completely fulfilled in some aspects. In particular, the range of existence of each attractor is smaller in practice than in the simulations. This is because, under realistic conditions, disturbances are inevitably encountered (e.g. discontinuous steps when performing the sweeping, approximations in the modeling, etc.) and give uncertainties to the operating initial conditions. A reliable prediction of the actual (and not only theoretical) response is essential in applications. To take disturbances into account, we develop a dynamical integrity analysis. Integrity profiles and integrity charts are performed. They are able to detect the parameter range where each branch can be reliably observed in practice and where, instead, becomes vulnerable. Moreover, depending on the magnitude of the expected disturbances, the integrity charts can serve as a design guideline, in order to effectively operate the device in safe condition, according to the desired outcome. Copyright © 2013 by ASME.

Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation.

Science.gov (United States)

Amirjalayer, Saeed; Tafipolsky, Maxim; Schmid, Rochus

2014-09-18

The surface morphology and termination of metal-organic frameworks (MOF) is of critical importance in many applications, but the surface properties of these soft materials are conceptually different from those of other materials like metal or oxide surfaces. Up to now, experimental investigations are scarce and theoretical simulations have focused on the bulk properties. The possible surface structure of the archetypal MOF HKUST-1 is investigated by a first-principles derived force field in combination with DFT calculations of model systems. The computed surface energies correctly predict the [111] surface to be most stable and allow us to obtain an unprecedented atomistic picture of the surface termination. Entropic factors are identified to determine the preferred surface termination and to be the driving force for the MOF growth. On the basis of this, reported strategies like employing "modulators" during the synthesis to tailor the crystal morphology are discussed.

A combined theoretical and experimental investigation about the influence of the dopant in the anodic electropolymerization of α-tetrathiophene

International Nuclear Information System (INIS)

Aleman, Carlos; Oliver, Ramon; Brillas, Enric; Casanovas, Jordi; Estrany, Francesc

2006-01-01

This work presents an experimental and theoretical investigation about the influence of the dopant in the electropolymerization of α-tetrathiophene. The results derived from anodic polymerization of α-tetrathiophene using SCN - , Cl - , Br - , NO 3 - ClO 3 - andClO 4 - as dopant agents are compared with theoretical results provided by quantum mechanical calculations on 1:1 charge-transfer complexes formed by α-tetrathiophene and X=SCN, Cl, Br, NO 3 , ClO 3 and ClO 4 . The consistency between experimental and theoretical results allows explain and rationalize the influence of the dopant in the electropolymerization of α-tetrathiophene

Combined experimental and theoretical investigations of the photoluminescent behavior of Ba(Ti, Zr)O3 thin films

International Nuclear Information System (INIS)

Cavalcante, L.S.; Gurgel, M.F.C.; Paris, E.C.; Simoes, A.Z.; Joya, M.R.; Varela, J.A.; Pizani, P.S.; Longo, E.

2007-01-01

The correlation between experimental data and theoretical calculations have been investigated to explain the photoluminescence at room temperature of Ba(Ti 0.75 Zr 0.25 )O 3 (BTZ) thin films prepared by the polymeric precursor method. The degree of structural order-disorder was investigated by X-ray diffraction, Fourier transform infrared spectroscopy, ultraviolet-visible absorption spectroscopy and photoluminescence (PL) measurements. First-principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models. The electronic properties are analyzed and the relevance of the present theoretical and experimental results on the PL behavior is discussed. The presence of localized electronic levels and a charge gradient in the band gap due to a break in symmetry, are responsible for the PL in disordered BTZ lattice

An Electrically Actuated Microbeam-Based MEMS Device: Experimental and Theoretical Investigation

KAUST Repository

Ruzziconi, Laura

2017-11-03

The present paper deals with the dynamic behavior of a microelectromechanical systems (MEMS). The device consists of a clamped-clamped microbeam electrostatically and electrodynamically actuated. Our objective is to develop a theoretical analysis, which is able to describe and predict all the main relevant aspects of the experimental response. In the first part of the paper an extensive experimental investigation is conducted. The microbeam is perfectly straight. The first three experimental natural frequencies are identified and the nonlinear dynamics are explored at increasing values of electrodynamic excitation. Several backward and forward frequency sweeps are acquired. The nonlinear behavior is highlighted. The experimental data show the coexistence of the nonresonant and the resonant branch, which perform a bending toward higher frequencies values before undergoing jump or pull-in dynamics. This kind of bending is not particularly common in MEMS. In the second part of the paper, a theoretical single degree-of-freedom model is derived. The unknown parameters are extracted and settled via parametric identification. A single mode reduced-order model is considered, which is obtained via the Galerkin technique. To enhance the computational efficiency, the contribution of the electric force term is computed in advance and stored in a table. Extensive numerical simulations are performed at increasing values of electrodynamic excitation. They are observed to properly predict all the main nonlinear features arising in the device response. This occurs not only at low values of electrodynamic excitation, but also at higher ones

Theoretical and laboratory investigations of flow through fractures in crystalline rock

International Nuclear Information System (INIS)

Witherspoon, P.A.; Watkins, D.J.; Tsang, Y.W.

1981-01-01

A theoretical model developed for flow through a deformable fracture subject to stresses was successfully tested against laboratory experiments. The model contains no arbitrary parameters and can be used to predict flow rates through a single fracture if the fractional fracture contact area can be estimated and if stress-deformation data are available. These data can be obtained from laboratory or in situ tests. The model has considerable potential for practical application. The permeability of ultralarge samples of fractured crystalline rock as a function of stresses was measured. Results from tests on a pervasively fractured 1-m-diameter specimen of granitic rock showed that drastically simplifying assumptions must be used to apply theoretical models to this type of rock mass. Simple models successfully reproduce the trend of reduced permeability as stress is applied in a direction normal to the fracture plane. The tests also demonstrated how fracture conductivity increases as a result of dilatancy associated with shear displacements. The effect of specimen size on the hydraulic properties of fractured rock was also investigated. Permeability tests were performed on specimens of charcoal black granite containing a single fracture subjected to normal stress. Results are presented for tests performed on a 0.914-m-diameter specimen and on the same specimen after it had been reduced to 0.764 m in diameter. The data show that fracture conductivity is sensitive to stress history and sample disturbance

Experimental and theoretical investigation of bezafibrate binding to serum albumins

Energy Technology Data Exchange (ETDEWEB)

Gałęcki, Krystian, E-mail: kgalecki87@gmail.com [Technical University of Lodz, Lodz (Poland); Hunter, Kelsey [Glasgow Caledonian University, Glasgow, Scotland (United Kingdom); Daňková, Gabriela [Masarykova Univerzita, Brno (Czech Republic); Rivera, Elsy [University of Houston-Downtown, Houston (United States); Tung, Lo Wing [The Hong Kong Polytechnic University (Hong Kong); Mc Sherry, Kenneth [Trinity College Dublin, Dublin (Ireland)

2016-09-15

The purpose of this investigation was to provide insight into the possible mechanism of the intermolecular interactions between antilipemic agent bezafibrate and serum albumins (SAs) including human (HSA) and bovine (BSA). The aim was to indicate the most probable sight of these interactions. Both experimental (spectroscopic) and theoretical methods were applied. It was determined that bezafibrate binds to SAs in one specific binding site, the fatty acid binding site 6. The results obtained from the steady-state and time-resolved fluorescence experiments suggested that existing two distinct stable conformations of the proteins with different exposure to the quencher. The dominate conformer of HSA and BSA characterized by the Stern–Volmer quenching constant (from ratio F{sub 0}/F) equal to 1.24·10{sup 4} and 8.48·10{sup 3} M{sup −1} at 298 K, respectively. The docking results and calculated thermodynamics parameters may be suggested that the binding process is spontaneous and might involve van der Waals and hydrogen bonding forces.

High-efficiency dielectric barrier Xe discharge lamp: theoretical and experimental investigations

International Nuclear Information System (INIS)

Beleznai, Sz; Mihajlik, G; Agod, A; Maros, I; Juhasz, R; Nemeth, Zs; Jakab, L; Richter, P

2006-01-01

A dielectric barrier Xe discharge lamp producing vacuum-ultraviolet radiation with high efficiency was investigated theoretically and experimentally. The cylindrical glass body of the lamp is equipped with thin strips of metal electrodes applied to diametrically opposite sides of the outer surface. We performed a simulation of discharge plasma properties based on one-dimensional fluid dynamics and also assessed the lamp characteristics experimentally. Simulation and experimental results are analysed and compared in terms of voltage and current characteristics, power input and discharge efficiency. Using the proposed lamp geometry and fast rise-time short square pulses of the driving voltage, an intrinsic discharge efficiency around 56% was predicted by simulation, and more than 60 lm W -1 lamp efficacy (for radiation converted into visible green light by phosphor coating) was demonstrated experimentally

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.

Exploratory investigation of theoretical predictors of nomophobia using the Mobile Phone Involvement Questionnaire (MPIQ)

OpenAIRE

Boada-Grau, J.; Argumosa-Villar, L.; Vigil-Colet, A.

2017-01-01

Exploratory investigation of theoretical predictors of nomophobia using the Mobile Phone Involvement Questionnaire (MPIQ) DOI: 10.1016/j.adolescence.2017.02.003 URL: http://www.sciencedirect.com/science/article/pii/S0140197117300209 Filiació URV: SI Memòria Despite the advantages that the development of new technologies has brought to our lives, it is also true that the problematic use of technology can have negative effects on some people, as the prevalence of nomophobia, defi...

Theoretical and experimental investigations of the limits to the maximum output power of laser diodes

International Nuclear Information System (INIS)

Wenzel, H; Crump, P; Pietrzak, A; Wang, X; Erbert, G; Traenkle, G

2010-01-01

The factors that limit both the continuous wave (CW) and the pulsed output power of broad-area laser diodes driven at very high currents are investigated theoretically and experimentally. The decrease in the gain due to self-heating under CW operation and spectral holeburning under pulsed operation, as well as heterobarrier carrier leakage and longitudinal spatial holeburning, are the dominant mechanisms limiting the maximum achievable output power.

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

International Nuclear Information System (INIS)

Vindigni, A.; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M.A.

2004-01-01

We investigate the relaxation time, τ, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of τ, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigated temperature range the correlation length exceeds the finite length also in the pure sample

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

Energy Technology Data Exchange (ETDEWEB)

Vindigni, A. E-mail: alessandro.vindigni@unifi.it; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M.A

2004-05-01

We investigate the relaxation time, {tau}, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of {tau}, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigated temperature range the correlation length exceeds the finite length also in the pure sample.

Theoretical and numerical investigations of TAP experiments. New approaches for variable pressure conditions

Energy Technology Data Exchange (ETDEWEB)

Senechal, U.; Breitkopf, C. [Technische Univ. Dresden (Germany). Inst. fuer Energietechnik

2011-07-01

Temporal analysis of products (TAP) is a valuable tool for characterization of porous catalytic structures. Established TAP-modeling requires a spatially constant diffusion coefficient and neglect convective flows, which is only valid in Knudsen diffusion regime. Therefore in experiments, the number of molecules per pulse must be chosen accordingly. New approaches for variable process conditions are highly required. Thus, a new theoretical model is developed for estimating the number of molecules per pulse to meet these requirements under any conditions and at any time. The void volume is calculated as the biggest sphere fitting between three pellets. The total number of pulsed molecules is assumed to fill the first void volume at the inlet immediately. Molecule numbers from these calculations can be understood as maximum possible molecules at any time in the reactor to be in Knudsen diffusion regime, i.e., above the Knudsen number of 2. Moreover, a new methodology for generating a full three-dimensional geometrical representation of beds is presented and used for numerical simulations to investigate spatial effects. Based on a freely available open-source game physics engine library (BULLET), beds of arbitrary-sized pellets can be generated and transformed to CFD-usable geometry. In CFD-software (ANSYS CFX registered) a transient diffusive transport equation with time-dependent inlet boundary conditions is solved. Three different pellet diameters were investigated with 1e18 molecules per pulse, which is higher than the limit from the theoretical calculation. Spatial and temporal distributions of transported species show regions inside the reactor, where non-Knudsen conditions exist. From this results, the distance from inlet can be calculated where the theoretical pressure limit (Knudsen number equals 2) is obtained, i.e., from this point to the end of the reactor Knudsen regime can be assumed. Due to linear dependency of pressure and concentration (assuming ideal

Silicene: a review of recent experimental and theoretical investigations

International Nuclear Information System (INIS)

Houssa, M; Dimoulas, A; Molle, A

2015-01-01

Silicene is the silicon counterpart of graphene, i.e. it consists in a single layer of Si atoms with a hexagonal arrangement. We present a review of recent theoretical and experimental works on this novel two dimensional material. We discuss first the structural, electronic and vibrational properties of free-standing silicene, as predicted from first-principles calculations. We next review theoretical studies on the interaction of silicene with different substrates. The growth and experimental characterization of silicene on Ag(1 1 1) is next discussed, providing insights into the different phases or atomic arrangements of silicene observed on this metallic surface, as well as on its electronic structure. Recent experimental findings about the likely formation of hexagonal Si nanosheets on MoS2 are also highlighted. (topical review)

Theoretical and Experimental Investigation of the Nonlinear Behavior of an Electrostatically Actuated In-Plane MEMS Arch

KAUST Repository

Ramini, Abdallah

2016-05-02

We present theoretical and experimental investigation of the nonlinear behavior of a clamped-clamped in-plane MEMS arch when excited by a DC electrostatic load superimposed to an AC harmonic load. Experimentally, a case study of in-plane silicon micromachined arch is examined and its mechanical behavior is measured using optical techniques. An algorithm is developed to extract the various parameters, such as the induced axial force and the initial rise, needed to model the behavior of the arch. A softening spring behavior is observed when the excitation is close to the first resonance frequency due to the quadratic nonlinearity coming from the arch geometry and the electrostatic force. Also, a hardening spring behavior is observed when the excitation is close to the third (second symmetric) resonance frequency due to the cubic nonlinearity coming from mid-plane stretching. Dynamic snap-through behavior is also reported for larger range of electric loads. Theoretically, a multi-mode Galerkin reduced order model is utilized to simulate the arch behavior. General agreement is reported among the theoretical and experimental data.

Theoretical and Computational Investigation of Periodically Focused Intense Charged-Particle Beams

Energy Technology Data Exchange (ETDEWEB)

Chen, Chiping [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Plasma Science and Fusion Center

2013-06-26

The purpose of this report is to summarize results of theoretical and computational investigations of periodically focused intense charged-particle beams in parameter regimes relevant to the development of advanced high-brightness, high-power accelerators for high-energy physics research. The breakthroughs and highlights in our research in the period from April 1, 2010 to March 30, 2013 were: a) Theory and simulation of adiabatic thermal Child-Langmuir flow; b) Particle-in-cell simulations of adiabatic thermal beams in periodic solenoidal focusing field; c)Dynamics of charged particles in an adiabatic thermal beam equilibrium in a periodic solenoidal focusing field; d) Training of undergraduate researchers and graduate student in accelerator and beam physics. A brief introduction and summary is presented. Detailed descriptions of research results are provided in an appendix of publications at the end of the report.

A combined theoretical and experimental investigation about the influence of the dopant in the anodic electropolymerization of {alpha}-tetrathiophene

Energy Technology Data Exchange (ETDEWEB)

Aleman, Carlos [Departament d' Enginyeria Quimica, E.T.S. d' Enginyeria Industrial de Barcelona, Universitat Politecnica de Catalunya, Diagonal 647, Barcelona E-08028 (Spain)], E-mail: carlos.aleman@upc.edu; Oliver, Ramon [Unitat de Quimica Industrial, E.U.E. Tecnica Industrial de Barcelona, Universitat Politecnica de Catalunya, Comte d' Urgell 187, Barcelona E-08036 (Spain); Brillas, Enric [Departament de Quimica Fisica, Facultat de Quimica, Universitat de Barcelona, Marti i Franques 1, Barcelona E-08028 (Spain); Casanovas, Jordi [Departament de Quimica, Escola Politecnica Superior, Universitat de Lleida, c/Jaume II No. 69, Lleida E-25001 (Spain); Estrany, Francesc [Unitat de Quimica Industrial, E.U.E. Tecnica Industrial de Barcelona, Universitat Politecnica de Catalunya, Comte d' Urgell 187, Barcelona E-08036 (Spain)], E-mail: francesc.estrany@upc.edu

2006-04-21

This work presents an experimental and theoretical investigation about the influence of the dopant in the electropolymerization of {alpha}-tetrathiophene. The results derived from anodic polymerization of {alpha}-tetrathiophene using SCN{sup -}, Cl{sup -}, Br{sup -}, NO{sub 3}{sup -}ClO{sub 3}{sup -}andClO{sub 4}{sup -} as dopant agents are compared with theoretical results provided by quantum mechanical calculations on 1:1 charge-transfer complexes formed by {alpha}-tetrathiophene and X=SCN, Cl, Br, NO{sub 3}, ClO{sub 3} and ClO{sub 4}. The consistency between experimental and theoretical results allows explain and rationalize the influence of the dopant in the electropolymerization of {alpha}-tetrathiophene.

An experimental and theoretical investigation of the mechanical behavior of multilayer initially curved microplates under electrostatic actuation

KAUST Repository

Saghir, Shahid

2017-04-07

We investigate the static and dynamic behavior of a multilayer clamped-free-clamped-free (CFCF) microplate, which is made of polyimide, gold, chromium, and nickel. The microplate is slightly curved away from a stationary electrode and is electrostatically actuated. The free and forced vibrations of the microplate are examined. First, we experimentally investigate the variation of the first natural frequency under the electrostatic DC load. Then, the forced dynamic behavior is investigated by applying a harmonic AC voltage superimposed to a DC voltage. Results are shown demonstrating the transition of the dynamic response of the microplate from hardening to softening as the DC voltage is changed as well the dynamic pull-in phenomenon. For theoretical model, we adopt a dynamic analog of the von-Karman governing equations accounting for initial curvature imperfection. These equations are then used to develop a reduced order model based on the Galerkin procedure to simulate the mechanical behavior of the microplate. We compare the theoretical results with experimental data and show excellent agreement among the results. We also examine the effect of the initial rise on the natural frequencies of first three symmetric-symmetric modes of the plate.

Theoretical nuclear physics

CERN Document Server

Blatt, John M

1979-01-01

A classic work by two leading physicists and scientific educators endures as an uncommonly clear and cogent investigation and correlation of key aspects of theoretical nuclear physics. It is probably the most widely adopted book on the subject. The authors approach the subject as ""the theoretical concepts, methods, and considerations which have been devised in order to interpret the experimental material and to advance our ability to predict and control nuclear phenomena.""The present volume does not pretend to cover all aspects of theoretical nuclear physics. Its coverage is restricted to

Tetraphenylpyrimidine-Based AIEgens: Facile Preparation, Theoretical Investigation and Practical Application

Directory of Open Access Journals (Sweden)

Junkai Liu

2017-10-01

Full Text Available Aggregation-induced emission (AIE has become a hot research area and tremendous amounts of AIE-active luminogens (AIEgens have been generated. To further promote the development of AIE, new AIEgens are highly desirable. Herein, new AIEgens based on tetraphenylpyrimidine (TPPM are rationally designed according to the AIE mechanism of restriction of intramolecular motion, and facilely prepared under mild reaction conditions. The photophysical property of the generated TPPM, TPPM-4M and TPPM-4P are systematically investigated and the results show that they feature the aggregation-enhanced emission (AEE characteristics. Theoretical study shows the high-frequency bending vibrations in the central pyrimidine ring of TPPM derivatives dominate the nonradiative decay channels. Thanks to the AEE feature, their aggregates can be used to detect explosives with super-amplification quenching effects, and the sensing ability is higher than typical AIE-active tetraphenylethene. It is anticipated that TPPM derivatives could serve as a new type of widely used AIEgen based on their facile preparation and good thermo-, photo- and chemostabilities.

Experimental Investigation and Theoretical Modeling of Nanosilica Activity in Concrete

Directory of Open Access Journals (Sweden)

Han-Seung Lee

2014-01-01

Full Text Available This paper presents experimental investigations and theoretical modeling of the hydration reaction of nanosilica blended concrete with different water-to-binder ratios and different nanosilica replacement ratios. The developments of chemically bound water contents, calcium hydroxide contents, and compressive strength of Portland cement control specimens and nanosilica blended specimens were measured at different ages: 1 day, 3 days, 7 days, 14 days, and 28 days. Due to the pozzolanic reaction of nanosilica, the contents of calcium hydroxide in nanosilica blended pastes are considerably lower than those in the control specimens. Compared with the control specimens, the extent of compressive strength enhancement in the nanosilica blended specimens is much higher at early ages. Additionally, a blended cement hydration model that considers both the hydration reaction of cement and the pozzolanic reaction of nanosilica is proposed. The properties of nanosilica blended concrete during hardening were evaluated using the degree of hydration of cement and the reaction degree of nanosilica. The calculated chemically bound water contents, calcium hydroxide contents, and compressive strength were generally consistent with the experimental results.

Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps.

Science.gov (United States)

Wang, Qingsheng; Wei, Chunyang; Pérez, Lisa M; Rogers, William J; Hall, Michael B; Mannan, M Sam

2010-09-02

Hydroxylamine (NH(2)OH) is an unstable compound at room temperature, and it has been involved in two tragic industrial incidents. Although experimental studies have been carried out to study the thermal stability of hydroxylamine, the detailed decomposition mechanism is still in debate. In this work, several density functional and ab initio methods were used in conjunction with several basis sets to investigate the initial thermal decomposition steps of hydroxylamine, including both unimolecular and bimolecular reaction pathways. The theoretical investigation shows that simple bond dissociations and unimolecular reactions are unlikely to occur. The energetically favorable initial step of decomposition pathways was determined as a bimolecular isomerization of hydroxylamine into ammonia oxide with an activation barrier of approximately 25 kcal/mol at the MPW1K level of theory. Because hydroxylamine is available only in aqueous solutions, solvent effects on the initial decomposition pathways were also studied using water cluster methods and the polarizable continuum model (PCM). In water, the activation barrier of the bimolecular isomerization reaction decreases to approximately 16 kcal/mol. The results indicate that the bimolecular isomerization pathway of hydroxylamine is more favorable in aqueous solutions. However, the bimolecular nature of this reaction means that more dilute aqueous solution will be more stable.

Theoretical and experimental investigation of carnosine and its oxygenated adducts. The reaction with the nickel ion

Energy Technology Data Exchange (ETDEWEB)

Pavlos, Dimitrios; Petropouleas, Panayiotis; Hatzipanayioti, Despina, E-mail: stambaki@chem.uoa.gr

2015-11-05

Highlights: • Study on models of neutral cations and anions of carnosine at the B3LYP/TZVP level. • The {sup 1}O{sub 2}-adducts of these models resulted in oxygenated carnosine. • Theoretical parameters correlated to experimental results for carn and carn-H{sub 2}O{sub 2}. • Theoretical models of Nickel-carn complexes have been investigated. • Isolation and characterization of the solid [Ni(carn){sub 2}(H{sub 2}O){sub 5}] have been performed. - Abstract: DFT theoretical calculations at B3LYP/TZVP or LANL2DZ level of theory, for neutral, zwitterions, protonated and anionic carnosine, were performed. Energies, the structural and spectroscopic parameters were calculated in the gas phase and aqueous medium. Additional H-bonds stabilize the ionized forms of carnosine, creating “nests” into which metal ions or bio-molecules may be sheltered. Based on Fukui functions, the reactivity of the abovementioned forms of carnosine, with {sup 1}O{sub 2}, may lead to oxygenated species. The theoretical spectroscopic parameters have been correlated to our experimental results. The effect of H{sub 2}O{sub 2} and the electrochemistry of aqueous carnosine solutions were examined. Theoretical models containing Ni(II), carnosine and water were constructed. In the isolated mauve solid, formulated [Ni(carn){sub 2}(H{sub 2}O){sub 5}], the COO−, N{sub π} and/or NH{sub 2} were bonded. When H{sub 2}O{sub 2} was added, the imidazole NMR signals disappeared. A redox couple clearly indicates one electron process, the electron coming from either the oxidation of imidazole ring or the nickel(II)/Ni(III) couple.

Incipient Transient Detection in Reactor Systems: Experimental and Theoretical Investigation

Energy Technology Data Exchange (ETDEWEB)

Lefteri H. Tsoukalas; S.T. Revankar; X Wang; R. Sattuluri

2005-09-27

The main goal of this research was to develop a method for detecting reactor system transients at the earliest possible time through a comprehensive experimental, testing and benchmarking program. This approach holds strong promise for developing new diagnostic technologies that are non-intrusive, generic and highly portable across different systems. It will help in the design of new generation nuclear power reactors, which utilize passive safety systems with a reliable and non-intrusive multiphase flow diagnostic system to monitor the function of the passive safety systems. The main objective of this research was to develop an improved fuzzy logic based detection method based on a comprehensive experimental testing program to detect reactor transients at the earliest possible time, practically at their birth moment. A fuzzy logic and neural network based transient identification methodology and implemented in a computer code called PROTREN was considered in this research and was compared with SPRT (Sequentially Probability Ratio Testing) decision and Bayesian inference. The project involved experiment, theoretical modeling and a thermal-hydraulic code assessment. It involved graduate and undergraduate students participation providing them with exposure and training in advanced reactor concepts and safety systems. In this final report, main tasks performed during the project period are summarized and the selected results are presented. Detailed descriptions for the tasks and the results are presented in previous yearly reports (Revankar et al 2003 and Revankar et al 2004).

Origin of electronic properties of PbGa2Se4 crystal: Experimental and theoretical investigations

International Nuclear Information System (INIS)

Babuka, T.; Kityk, I.V.; Parasyuk, O.V.; Myronchuk, G.; Khyzhun, O.Y.; Fedorchuk, A.O.; Makowska-Janusik, M.

2015-01-01

Graphical abstract: In the presented work the structural and electronic properties of the PbGa 2 Se 4 single crystal were investigated experimentally as well as theoretically. The XPS spectra, Urbach’s rule and steepness parameters of PbGa 2 Se 4 single crystal have been investigated for the first time. The quantum chemical calculations were also never performed before for the studied structure. The theoretically obtained data help to explain the properties of material. - Highlights: • Urbach’s rule and steepness parameters for PbGa 2 Se 4 crystals explored for the first time. • Non-reactivity of the PbGa 2 Se 4 surface was established by XPS. • DFT approach shows its efficiency to describe electronic properties of PbGa 2 Se 4 . • Electronic parameters are affected by existence of electron–phonon interaction. - Abstract: The PbGa 2 Se 4 crystal is a promising material for optoelectronic applications. It is caused by coexistence of the large polarized Pb cations and a huge contribution of anharmonic phonon subsystem caused by chalcogenide anions. In the present work the electronic and optical properties of the mentioned material were studied theoretically as well as experimentally by optical and X-ray photoelectron spectroscopy methods. The DFT approach has been used for the quantum chemical electronic properties calculations. Urbach rule and steepness parameters of the PbGa 2 Se 4 crystal have been evaluated for the first time. These parameters and Urbach energies increase with increasing temperature of the samples that is typical for the semiconducting materials. The XPS measurements of the investigated crystal reveal that all the spectral features are originated from core-level states of the constituent elements. Simultaneously these results also confirm non-reactivity of the PbGa 2 Se 4 surface. However, the titled single crystal possesses a number of intrinsic structural defects and vacancies thereby affecting its electronic properties. The

Thermodynamic Driving Force of Hydrogen on Rumen Microbial Metabolism: A Theoretical Investigation.

Science.gov (United States)

van Lingen, Henk J; Plugge, Caroline M; Fadel, James G; Kebreab, Ermias; Bannink, André; Dijkstra, Jan

2016-01-01

Hydrogen is a key product of rumen fermentation and has been suggested to thermodynamically control the production of the various volatile fatty acids (VFA). Previous studies, however, have not accounted for the fact that only thermodynamic near-equilibrium conditions control the magnitude of reaction rate. Furthermore, the role of NAD, which is affected by hydrogen partial pressure (PH2), has often not been considered. The aim of this study was to quantify the control of PH2 on reaction rates of specific fermentation pathways, methanogenesis and NADH oxidation in rumen microbes. The control of PH2 was quantified using the thermodynamic potential factor (FT), which is a dimensionless factor that corrects a predicted kinetic reaction rate for the thermodynamic control exerted. Unity FT was calculated for all glucose fermentation pathways considered, indicating no inhibition of PH2 on the production of a specific type of VFA (e.g., acetate, propionate and butyrate) in the rumen. For NADH oxidation without ferredoxin oxidation, increasing PH2 within the rumen physiological range decreased FT from unity to zero for different NAD+ to NADH ratios and pH of 6.2 and 7.0, which indicates thermodynamic control of PH2. For NADH oxidation with ferredoxin oxidation, increasing PH2 within the rumen physiological range decreased FT from unity at pH of 7.0 only. For the acetate to propionate conversion, FT increased from 0.65 to unity with increasing PH2, which indicates thermodynamic control. For propionate to acetate and butyrate to acetate conversions, FT decreased to zero below the rumen range of PH2, indicating full thermodynamic suppression. For methanogenesis by archaea without cytochromes, FT differed from unity only below the rumen range of PH2, indicating no thermodynamic control. This theoretical investigation shows that thermodynamic control of PH2 on individual VFA produced and associated yield of hydrogen and methane cannot be explained without considering NADH

Thermodynamic Driving Force of Hydrogen on Rumen Microbial Metabolism: A Theoretical Investigation.

Directory of Open Access Journals (Sweden)

Henk J van Lingen

Full Text Available Hydrogen is a key product of rumen fermentation and has been suggested to thermodynamically control the production of the various volatile fatty acids (VFA. Previous studies, however, have not accounted for the fact that only thermodynamic near-equilibrium conditions control the magnitude of reaction rate. Furthermore, the role of NAD, which is affected by hydrogen partial pressure (PH2, has often not been considered. The aim of this study was to quantify the control of PH2 on reaction rates of specific fermentation pathways, methanogenesis and NADH oxidation in rumen microbes. The control of PH2 was quantified using the thermodynamic potential factor (FT, which is a dimensionless factor that corrects a predicted kinetic reaction rate for the thermodynamic control exerted. Unity FT was calculated for all glucose fermentation pathways considered, indicating no inhibition of PH2 on the production of a specific type of VFA (e.g., acetate, propionate and butyrate in the rumen. For NADH oxidation without ferredoxin oxidation, increasing PH2 within the rumen physiological range decreased FT from unity to zero for different NAD+ to NADH ratios and pH of 6.2 and 7.0, which indicates thermodynamic control of PH2. For NADH oxidation with ferredoxin oxidation, increasing PH2 within the rumen physiological range decreased FT from unity at pH of 7.0 only. For the acetate to propionate conversion, FT increased from 0.65 to unity with increasing PH2, which indicates thermodynamic control. For propionate to acetate and butyrate to acetate conversions, FT decreased to zero below the rumen range of PH2, indicating full thermodynamic suppression. For methanogenesis by archaea without cytochromes, FT differed from unity only below the rumen range of PH2, indicating no thermodynamic control. This theoretical investigation shows that thermodynamic control of PH2 on individual VFA produced and associated yield of hydrogen and methane cannot be explained without

Plasma Electronics. Theoretical and Experimental Investigations of Plasma Nonlinearity in the Powerful Microwave Oscillators

International Nuclear Information System (INIS)

Bliokh, Yu.P.

2001-01-01

During more than 50 years of Plasma Electronics development a great number of experimental and theoretical results have been achieved. These results allow understanding of physical processes which originate under charged particles beams interaction with a plasma. However, one essential aspect of such interaction remains insufficiently studied. The question is about a correlation between conditions of microwave excitation by a beam in plasma and plasma parameters. Each of these effects, namely the influence of plasma parameters on conditions of microwave excitation by a beam and plasma parameters variations under the influence of propagating microwave radiation are well known and investigated enough. However their common action under beam-plasma instability (BPI) development were not studied systematically, although the role of such reciprocal influence on character of these processes may be very large. The aim of this report is a review of recent theoretical and experimental investigations of such plasma nonlinearity in plasma-filled trawling-wave tubes. N.M.Zemlyansky and E.A.Kornilov have done experiments in Kharkov Institute of Physics and Technology (KhPhTI). Development of the theoretical model was started in KhPhTI (Yu.P.Bliokh, Ya.B.Fainberg, M.G.Lyubarsky, and V.O.Podobinsky) and continues by author in Technion. The developed theory takes into account two main reasons of the plasma density redistribution: high frequency pressure (HFP) force which ''push out'' plasma from the regions with increased microwave amplitude, or microwave discharge, which appears in the region where amplitude is large enough. Displaced (under HFP action) or additionally originating (under (BPD) development) plasma propagates from the disturbance source in the form of slow plasma waves (for example, ion-sound or magneto-sound waves), and the BPI develops in the nonhomogeneous plasma. It changes both magnitude and longitudinal distribution of excited microwave amplitude. As a result

Improved theoretical model of InN optical properties

International Nuclear Information System (INIS)

Ferreira da Silva, A.; Chubaci, J.F.D.; Matsuoka, M.; Freitas, J.A. Jr.; Tischler, J.G.; Baldissera, G.; Persson, C.

2014-01-01

The optical properties of InN are investigated theoretically by employing the projector augmented wave (PAW) method within Green's function and the screened Coulomb interaction approximation (GW o ). The calculated results are compared to previously reported calculations which use local density approximation combined with the scissors-operator approximation. The results of the present calculation are compared with reported values of the InN bandgap and with low temperature near infrared luminescence measurements of InN films deposited by a modified Ion Beam Assisted Deposition technique. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

A combined theoretical and experimental investigation about the influence of the dopant in the anionic electropolymerization of α-tetrathiophene

International Nuclear Information System (INIS)

Aleman, Carlos; Oliver, Ramon; Brillas, Enric; Casanovas, Jordi; Estrany, Francesc

2005-01-01

This work presents an experimental and theoretical investigation about the influence of the dopant in the electropolymerization of α-tetrathiophene. Adherent, insoluble, and black polymeric films were obtained in the presence of LiClO 4 , while no evidence about the formation of polymer was detected with LiCl and LiBr electrolytes. On the other hand, quantum mechanical calculations based on the density functional theory were performed on 1:1 charge-transfer complexes formed by α-tetrathiophene and X = ClO 4 , Cl or Br. The consistency between experimental and theoretical results is discussed

Theoretical and experimental investigation of multispectral photoacoustic osteoporosis detection method

Science.gov (United States)

Steinberg, Idan; Hershkovich, Hadas Sara; Gannot, Israel; Eyal, Avishay

2014-03-01

Osteoporosis is a widespread disorder, which has a catastrophic impact on patients lives and overwhelming related to healthcare costs. Recently, we proposed a multispectral photoacoustic technique for early detection of osteoporosis. Such technique has great advantages over pure ultrasonic or optical methods as it allows the deduction of both bone functionality from the bone absorption spectrum and bone resistance to fracture from the characteristics of the ultrasound propagation. We demonstrated the propagation of multiple acoustic modes in animal bones in-vitro. To further investigate the effects of multiple wavelength excitations and of induced osteoporosis on the PA signal a multispectral photoacoustic system is presented. The experimental investigation is based on measuring the interference of multiple acoustic modes. The performance of the system is evaluated and a simple two mode theoretical model is fitted to the measured phase signals. The results show that such PA technique is accurate and repeatable. Then a multiple wavelength excitation is tested. It is shown that the PA response due to different excitation wavelengths revels that absorption by the different bone constitutes has a profound effect on the mode generation. The PA response is measured in single wavelength before and after induced osteoporosis. Results show that induced osteoporosis alters the measured amplitude and phase in a consistent manner which allows the detection of the onset of osteoporosis. These results suggest that a complete characterization of the bone over a region of both acoustic and optical frequencies might be used as a powerful tool for in-vivo bone evaluation.

Chlorinated paraffins wrapping of carbon nanotubes: A theoretical investigation

Science.gov (United States)

Ding, Qiuyue; Ding, Ning; Chen, Xiangfeng; Wu, Chi-Man Lawrence

2018-04-01

How nanomaterials interact with pollutants is the central for understanding their environmental behavior and practical application. In this work, molecular dynamics (MD) and density functional theoretical (DFT) methods were used to investigated the influence of carbon chain length, degree of chlorination, chain configuration, and chirality of chlorinated paraffin (CP) and diameter of single-walled carbon nanotubes (SWNTs) on the interaction between CPs and SWNTs. The simulation results demonstrated that CP chain length and chlorination degree played considerably important roles in determining interaction strength between SWNTs and CPs. The interaction energies increased with increasing chain length and chlorination degree. The chirality of SWNT exerted negligible influence on the interaction energy between SWNTs and CPs. On the contrary, interaction energy increased with increasing radius of SWNTs due to the surface curvatures. This result was rationalized by considering the decrease in SWNT curvature with increasing radius, which resulted in plane-like CNT wall. The negligible influence of CP chain configurations was attributed to relative flexibility of CP carbon chains, which can wrap on tubes through conformational changes with low-energy barriers. MD results indicated that CPs could adsorb on SWNT surface rapidly in aqueous environment. Charge transfer and electronic density results indicated that the interaction between CPs and SWNTs was physisorption in nature. This work provides fundamental information regarding SWNTs as sorbents for CPs extraction and adsorptive removal from environmental water system.

Organizational culture and organizational effectiveness: a meta-analytic investigation of the competing values framework's theoretical suppositions.

Science.gov (United States)

Hartnell, Chad A; Ou, Amy Yi; Kinicki, Angelo

2011-07-01

We apply Quinn and Rohrbaugh's (1983) competing values framework (CVF) as an organizing taxonomy to meta-analytically test hypotheses about the relationship between 3 culture types and 3 major indices of organizational effectiveness (employee attitudes, operational performance [i.e., innovation and product and service quality], and financial performance). The paper also tests theoretical suppositions undergirding the CVF by investigating the framework's nomological validity and proposed internal structure (i.e., interrelationships among culture types). Results based on data from 84 empirical studies with 94 independent samples indicate that clan, adhocracy, and market cultures are differentially and positively associated with the effectiveness criteria, though not always as hypothesized. The findings provide mixed support for the CVF's nomological validity and fail to support aspects of the CVF's proposed internal structure. We propose an alternative theoretical approach to the CVF and delineate directions for future research.

Theoretical analysis, infrared and structural investigations of energy dissipation in metals under cyclic loading

International Nuclear Information System (INIS)

Plekhov, O.A.; Saintier, N.; Palin-Luc, T.; Uvarov, S.V.; Naimark, O.B.

2007-01-01

The infrared and structural investigations of energy dissipation processes in metals subjected to cyclic loading have given impetus to the development of a new thermodynamic model with the capability of describing the energy balance under plastic deformation. The model is based on the statistical description of the mesodefect ensemble evolution and its influence on the dissipation ability of the material. Constitutive equations have been formulated for plastic and structural strains, which allow us to describe the stored and dissipated parts of energy under plastic flow. Numerical results indicate that theoretical predictions are in good agreement with the experimentally observed temperature data

A combined theoretical and experimental investigation about the influence of the dopant in the anionic electropolymerization of {alpha}-tetrathiophene

Energy Technology Data Exchange (ETDEWEB)

Aleman, Carlos [Departament d' Enginyeria Quimica, E.T.S. d' Enginyeria Industrial de Barcelona, Universitat Politecnica de Catalunya, Diagonal 647, Barcelona E-08028 (Spain)], E-mail: carlos.aleman@upc.es; Oliver, Ramon [Unitat de Quimica Industrial, E.U.E. Tecnica Industrial de Barcelona, Universitat Politecnica de Catalunya, Comte d' Urgell 187, Barcelona E-08036 (Spain); Brillas, Enric [Departament de Quimica Fisica, Facultat de Quimica, Universitat de Barcelona, Marti i Franques 1, Barcelona E-08028 (Spain); Casanovas, Jordi [Departament de Quimica, Escola Politecnica Superior, Universitat de Lleida, c/Jaume II No. 69, Lleida E-25001 (Spain); Estrany, Francesc [Unitat de Quimica Industrial, E.U.E. Tecnica Industrial de Barcelona, Universitat Politecnica de Catalunya, Comte d' Urgell 187, Barcelona E-08036 (Spain)], E-mail: francesc.estrany@upc.es

2005-07-18

This work presents an experimental and theoretical investigation about the influence of the dopant in the electropolymerization of {alpha}-tetrathiophene. Adherent, insoluble, and black polymeric films were obtained in the presence of LiClO{sub 4}, while no evidence about the formation of polymer was detected with LiCl and LiBr electrolytes. On the other hand, quantum mechanical calculations based on the density functional theory were performed on 1:1 charge-transfer complexes formed by {alpha}-tetrathiophene and X = ClO{sub 4}, Cl or Br. The consistency between experimental and theoretical results is discussed.

Theoretical and experimental investigation of wickless heat pipes flat plate solar collector with cross flow heat exchanger

International Nuclear Information System (INIS)

Hussein, H.M.S.

2007-01-01

In this work, a wickless heat pipes flat plate solar collector with a cross flow heat exchanger was investigated theoretically and experimentally under the meteorological conditions of Cairo, Egypt. The author's earlier simulation program of wickless heat pipes flat plate solar water heaters was modified to be valid for the present type of wickless heat pipes solar collector by including the solution of the dimensionless governing equations of the present analysis. For verifying the modified simulation program, a wickless heat pipes flat plate solar collector with a cross flow heat exchanger was designed, constructed, and tested at different meteorological conditions and operating parameters. These parameters include different cooling water mass flow rates and different inlet cooling water temperatures. The comparison between the experimental results and their corresponding simulated ones showed considerable agreement. Under different climatic conditions, the experimental and theoretical results showed that the optimal mass flow rate is very close to the ASHRAE standard mass flow rate for testing conventional flat plate solar collectors. Also, the experimental and theoretical results indicated that the number of wickless heat pipes has a significant effect on the collector efficiency

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 and experimental investigation for SO3 production in SO2-rich astrophysical environments

International Nuclear Information System (INIS)

Bonfim, Víctor de Souza; Pilling, Sergio; Castilho, Roberto B; Baptista, Leonardo

2015-01-01

This work presents the results for the irradiation of pure SO 2 sample that was condensed in a preevacuated chamber, from Laboratório de Astroquímica e Astrobiologia (LASA/UNIVAP), at low temperature (12 K) and irradiated by ionizing photons which simulate Solar photons in the vacuum ultraviolet (VUV) and soft X-rays range. The infrared spectra of irradiated sample have presented the formation of SO 3 . Experimental formation cross section was determined. Theoretical investigations were performed at Second-order Moller- Plesset perturbation theory (MP2) level and indicate the most likely SO 3 formation channels vary with the reaction supporting medium. (paper)

Experimental and theoretical investigation of the magnetization dynamics of an artificial square spin ice cluster

Energy Technology Data Exchange (ETDEWEB)

Pohlit, Merlin, E-mail: pohlit@physik.uni-frankfurt.de; Porrati, Fabrizio; Huth, Michael; Müller, Jens [Institute of Physics, Goethe-University Frankfurt, Frankfurt/Main (Germany); Stockem, Irina; Schröder, Christian [Bielefeld Institute for Applied Materials Research, FH Bielefeld-University of Applied Sciences, Bielefeld (Germany)

2016-10-14

We study the magnetization dynamics of a spin ice cluster which is a building block of an artificial square spin ice fabricated by focused electron-beam-induced deposition both experimentally and theoretically. The spin ice cluster is composed of twelve interacting Co nanoislands grown directly on top of a high-resolution micro-Hall sensor. By employing micromagnetic simulations and a macrospin model, we calculate the magnetization and the experimentally investigated stray field emanating from a single nanoisland. The parameters determined from a comparison with the experimental hysteresis loop are used to derive an effective single-dipole macrospin model that allows us to investigate the dynamics of the spin ice cluster. Our model reproduces the experimentally observed non-deterministic sequences in the magnetization curves as well as the distinct temperature dependence of the hysteresis loop.

Theoretical investigation of intensity-dependent optical nonlinearity in graphene-aided D-microfiber

Science.gov (United States)

Shah, Manoj Kumar; Lu, Rongguo; Zhang, Yali; Ye, Shengwei; Zhang, Shangjian; Liu, Yong

2018-01-01

We theoretically investigate the intensity-dependent optical nonlinearity in graphene-aided D-microfiber, by tuning the chemical potential of graphene and varying radial distance and radii of the D-microfiber. Utilizing an interplay between graphene and the enhanced evanescent field of a guided mode in the waveguide of interest, the net utility of nonlinear coefficient is harnessed up to a very high value of 106 W-1m-1. Importantly, which is ∼ two orders of magnitude larger than in PMMA-graphene-PMMA waveguide. The highly dispersive nature of the waveguide, D ∼ 103 ps/nm-km, and large nonlinear figure-of-merit, FOMNL ∼ 1.29, have raised the possibilities of utilizing slow light structures to operate devices at few watts power level with microscale length. These studies have opened one window towards the next-generation all fiber-optic graphene nonlinear optical devices.

A Comparative Study of Theoretical Graph Models for Characterizing Structural Networks of Human Brain

Directory of Open Access Journals (Sweden)

Xiaojin Li

2013-01-01

Full Text Available Previous studies have investigated both structural and functional brain networks via graph-theoretical methods. However, there is an important issue that has not been adequately discussed before: what is the optimal theoretical graph model for describing the structural networks of human brain? In this paper, we perform a comparative study to address this problem. Firstly, large-scale cortical regions of interest (ROIs are localized by recently developed and validated brain reference system named Dense Individualized Common Connectivity-based Cortical Landmarks (DICCCOL to address the limitations in the identification of the brain network ROIs in previous studies. Then, we construct structural brain networks based on diffusion tensor imaging (DTI data. Afterwards, the global and local graph properties of the constructed structural brain networks are measured using the state-of-the-art graph analysis algorithms and tools and are further compared with seven popular theoretical graph models. In addition, we compare the topological properties between two graph models, namely, stickiness-index-based model (STICKY and scale-free gene duplication model (SF-GD, that have higher similarity with the real structural brain networks in terms of global and local graph properties. Our experimental results suggest that among the seven theoretical graph models compared in this study, STICKY and SF-GD models have better performances in characterizing the structural human brain network.

Theoretical investigation of gas separation in functionalized nanoporous graphene membranes

Science.gov (United States)

Wang, Yong; Yang, Qingyuan; Zhong, Chongli; Li, Jinping

2017-06-01

Graphene has enormous potential as a membrane-separation material with ultrahigh permeability and selectivity. The understanding of mass-transport mechanism in graphene membranes is crucial for applications in gas separation field. We computationally investigated the capability and mechanisms of functionalized nanoporous graphene membranes for gas separation. The functionalized graphene membranes with appropriate pore size and geometry possess excellent high selectivity for separating CO2/N2, CO2/CH4 and N2/CH4 gas mixtures with a gas permeance of ∼103-105 GPU, compared with ∼100 GPU for typical polymeric membranes. More important, we found that, for ultrathin graphene membranes, the gas separation performance has a great dependence not only with the energy barrier for gas getting into the pore of the graphene membranes, but also with the energy barrier for gas escaping from the pore to the other side of the membranes. The gas separation performance can be tuned by changing the two energy barriers, which can be realized by varying the chemical functional groups on the pore rim of the graphene. The novel mass-transport mechanism obtained in current study may provide a theoretical foundation for guiding the future design of graphene membranes with outstanding separation performance.

Investigating nurse practitioners in the private sector: a theoretically informed research protocol.

Science.gov (United States)

Adams, Margaret; Gardner, Glenn; Yates, Patsy

2017-06-01

To report a study protocol and the theoretical framework normalisation process theory that informs this protocol for a case study investigation of private sector nurse practitioners. Most research evaluating nurse practitioner service is focused on public, mainly acute care environments where nurse practitioner service is well established with strong structures for governance and sustainability. Conversely, there is lack of clarity in governance for emerging models in the private sector. In a climate of healthcare reform, nurse practitioner service is extending beyond the familiar public health sector. Further research is required to inform knowledge of the practice, operational framework and governance of new nurse practitioner models. The proposed research will use a multiple exploratory case study design to examine private sector nurse practitioner service. Data collection includes interviews, surveys and audits. A sequential mixed method approach to analysis of each case will be conducted. Findings from within-case analysis will lead to a meta-synthesis across all four cases to gain a holistic understanding of the cases under study, private sector nurse practitioner service. Normalisation process theory will be used to guide the research process, specifically coding and analysis of data using theory constructs and the relevant components associated with those constructs. This article provides a blueprint for the research and describes a theoretical framework, normalisation process theory in terms of its flexibility as an analytical framework. Consistent with the goals of best research practice, this study protocol will inform the research community in the field of primary health care about emerging research in this field. Publishing a study protocol ensures researcher fidelity to the analysis plan and supports research collaboration across teams. © 2016 John Wiley & Sons Ltd.

Theoretical investigations on plasma centrifuges

International Nuclear Information System (INIS)

Hong, S.H.

1978-01-01

The theoretical analysis of the steady-state dynamics of plasma centrifuges is dealt with to understand the physics of rotating plasmas and their feasibility for isotope separation. The centrifuge systems under consideration employ cylindrical gas discharge chambers with externally-applied axial magnetic fields. The cathode and anode are symmetric about the cylinder axis and arranged in such a way for each system, i.e., (1) two ring electrodes of different radii in the chamber end plates or (2) two ring electrodes embedded in the mantle of the cylinder. They produce converging and/or diverging current density field lines, which intersect the external magnetic field under a nonvanishing angle. The associated Lorentz forces set the plasma, which is produced through an electrical discharge, into rotation around the cylinder axis. Three boundary-value problems for the coupled partial differential equations of the centrifuge fields are formulated, respectively, on the basis of the magnetogasdynamic equations. The electric field, electrostatic potential, current density, induced magnetic field, and velocity distributions are discussed in terms of the Hartmann number, the Hall coefficient, and the magnetic Reynolds number. The plasma centrifuge analyses presented show that the speeds of plasma rotation up to the order of 10 4 m/sec are achievable at typical conditions. The associated centrifugal forces produce a significant spatial isotope separation, which is somewhat reduced in the viscous boundary layers at the centrifuge walls. The speeds of plasma rotation increase with increasing Hartmann number and Hall coefficient. For small Hall coefficient, the induced azimuthal magnetic field does not affect the plasma rotation. For large volumes of rotating isotope mixtures, a multidischarge centrifuge can be constructed by setting up a large number of centrifuge systems in series

Experimental and theoretical investigation of anaerobic fluidized bed biofilm reactors

Directory of Open Access Journals (Sweden)

M. Fuentes

2009-09-01

Full Text Available This work presents an experimental and theoretical investigation of anaerobic fluidized bed reactors (AFBRs. The bioreactors are modeled as dynamic three-phase systems. Biochemical transformations are assumed to occur only in the fluidized bed zone. The biofilm process model is coupled to the system hydrodynamic model through the biofilm detachment rate; which is assumed to be a first-order function of the energy dissipation parameter and a second order function of biofilm thickness. Non-active biomass is considered to be particulate material subject to hydrolysis. The model includes the anaerobic conversion for complex substrate degradation and kinetic parameters selected from the literature. The experimental set-up consisted of two mesophilic (36±1ºC lab-scale AFBRs (R1 and R2 loaded with sand as inert support for biofilm development. The reactor start-up policy was based on gradual increments in the organic loading rate (OLR, over a four month period. Step-type disturbances were applied on the inlet (glucose and acetic acid substrate concentration (chemical oxygen demand (COD from 0.85 to 2.66 g L-1 and on the feed flow rate (from 3.2 up to 6.0 L d-1 considering the maximum efficiency as the reactor loading rate switching. The predicted and measured responses of the total and soluble COD, volatile fatty acid (VFA concentrations, biogas production rate and pH were investigated. Regarding hydrodynamic and fluidization aspects, variations of the bed expansion due to disturbances in the inlet flow rate and the biofilm growth were measured. As rate coefficients for the biofilm detachment model, empirical values of 3.73⋅10(4 and 0.75⋅10(4 s² kg-1 m-1 for R1 and R2, respectively, were estimated.

Theoretical and experimental investigations of stochastic boundaries in tokamaks

International Nuclear Information System (INIS)

Ghendrih, Ph.; Grosman, A.; Capes, H.

1996-01-01

The physics of stochastic boundaries are reviewed. The stochastic properties of magnetic field lines are recalled and related to the spectrum of the radial magnetic perturbation. The stochastic region, referred to as the divertor volume, is shown to be bounded to the edge plasma. Theoretical predictions for the transport of energy, current and particles in the divertor volume are analysed for both the laminar and ergodic regimes. (K.A.)

Self-condensation of n-(N-propyl)butanimine: NMR and mass spectral analyses and investigation by theoretical calculation

Energy Technology Data Exchange (ETDEWEB)

Manfrini, Rozangela Magalhaes; Teixeira, Flavia Rodrigues; Pilo-Veloso, Dorila; Alcantara, Antonio Flavio de Carvalho, E-mail: aalcantara@zeus.qui.ufmg.br [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Inst. de Ciencias Exatas. Dept. de Quimica; Nelson, David Lee [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Fac. de Farmacia. Dept. de Quimica; Siqueira, Ezequias Pessoa de [Centro de Pesquisas Rene Rachou (FIOCRUZ), Belo Horizonte, MG (Brazil)

2012-07-01

The stability of N-propylbutanimine (1) was investigated under different experimental conditions. The acid-catalyzed self-condensation that produced the E-enimine (4) and Z-inimine (5) was studied by experimental analyses and theoretical calculations. Since the calculations for the energy of 5 indicated that it had a lower energy than 4, yet 4 was the principal product, the self-condensation of 1 must be kinetically controlled. (author)

Ultrafast Gain Dynamics in Quantum Dot Amplifiers: Theoretical Analysis and Experimental Investigations

DEFF Research Database (Denmark)

Poel, Mike van der; Gehrig, Edeltraud; Hess, Ortwin

2005-01-01

Ultrafast gain dynamics in an optical amplifier with an active layer of self-organized quantum dots (QDs) emitting near 1.3$muhbox m$is characterized experimentally in a pump-probe experiment and modeled theoretically on the basis of QD Maxwell–Bloch equations. Experiment and theory are in good......$factor) is theoretically predicted and demonstrated in the experiments. The fundamental analysis reveals the underlying physical processes and indicates limitations to QD-based devices....

Experimental and theoretical investigations on the behaviour of cracks in primary coolant piping

International Nuclear Information System (INIS)

Steinbuch, R.; Bartholome, G.; Felski, N.; Kastner, W.

1981-01-01

During the investigations of the government-sponsored R+D programs (RS 104 and RS 320) experimental and theoretical work has been performed to describe the leak before break behaviour and the extent of instable crack growth. The test pipes are 300 mm ID pipes made of 20MnMoNi55. Three of them had been welded to a pressure reservoir to simulate the situation of a real system of piping and components as related to hydrodynamics. The instrumentation of the specimen was designed to describe - temperature and pressure during failure - effect of reservoir on depressurisation - motion of the pipe - leakage area as function of time - crack arrest length. At two experiments the pressure dropped to saturation but in others for a short period the pressure was remarkably lower. (orig./GL)

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.

Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

Energy Technology Data Exchange (ETDEWEB)

Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt; Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica (Portugal); Duflot, D. [Univ. Lille, UMR 8523–Physique des Lasers Atomes et Molécules, F-59000 Lille (France); CNRS, UMR 8523, F-59000 Lille (France); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Śmiałek, M. A. [Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland); Department of Physical Sciences, The Open University, Walton Hall, MK7 6AA Milton Keynes (United Kingdom); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Brunger, M. J. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

2016-07-21

We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ{sup ∗}(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth’s atmosphere (0–50 km).

An experimental and theoretical investigation into the excited electronic states of phenol

Energy Technology Data Exchange (ETDEWEB)

Jones, D. B.; Chiari, L. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Silva, G. B. da [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Departamento de Física, UFJF, Juiz de Fora, MG (Brazil); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Departamento de Física, UFJF, Juiz de Fora, MG (Brazil); Oliveira, E. M. de; Lima, M. A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil); Lopes, M. C. A. [Departamento de Física, UFJF, Juiz de Fora, MG (Brazil); Costa, R. F. da [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); and others

2014-08-21

We present experimental electron-energy loss spectra (EELS) that were measured at impact energies of 20 and 30 eV and at angles of 90° and 10°, respectively, with energy resolution ∼70 meV. EELS for 250 eV incident electron energy over a range of angles between 3° and 50° have also been measured at a moderate energy resolution (∼0.9 eV). The latter spectra were used to derive differential cross sections and generalised oscillator strengths (GOS) for the dipole-allowed electronic transitions, through normalization to data for elastic electron scattering from benzene. Theoretical calculations were performed using time-dependent density functional theory and single-excitation configuration interaction methods. These calculations were used to assign the experimentally measured spectra. Calculated optical oscillator strengths were also compared to those derived from the GOS data. This provides the first investigation of all singlet and triplet excited electronic states of phenol up to the first ionization potential.

Metallofullerenes as fuel cell electrocatalysts: a theoretical investigation of adsorbates on C59Pt.

Science.gov (United States)

Gabriel, Margaret A; Genovese, Luigi; Krosnicki, Guillaume; Lemaire, Olivier; Deutsch, Thierry; Franco, Alejandro A

2010-08-28

Nano-structured electrode degradation in state-of-the-art polymer electrolyte membrane fuel cells (PEMFCs) is one of the main shortcomings that limit the large-scale development and commercialization of this technology. During normal operating conditions of the fuel cell, the PEMFC lifetime tends to be limited by coarsening of the cathode's Pt-based catalyst and by corrosion of the cathode's carbon black support. Because of their chemical properties, metallofullerenes such as C(59)Pt may be more electrochemically stable than the Pt/C mixture. In this paper we investigate, by theoretical methods, the stability of oxygen reduction reaction (ORR) adsorbates on the metallofullerene C(59)Pt and evaluate its potential as a PEMFC fuel cell catalyst.

A guide to using the Theoretical Domains Framework of behaviour change to investigate implementation problems.

Science.gov (United States)

Atkins, Lou; Francis, Jill; Islam, Rafat; O'Connor, Denise; Patey, Andrea; Ivers, Noah; Foy, Robbie; Duncan, Eilidh M; Colquhoun, Heather; Grimshaw, Jeremy M; Lawton, Rebecca; Michie, Susan

2017-06-21

Implementing new practices requires changes in the behaviour of relevant actors, and this is facilitated by understanding of the determinants of current and desired behaviours. The Theoretical Domains Framework (TDF) was developed by a collaboration of behavioural scientists and implementation researchers who identified theories relevant to implementation and grouped constructs from these theories into domains. The collaboration aimed to provide a comprehensive, theory-informed approach to identify determinants of behaviour. The first version was published in 2005, and a subsequent version following a validation exercise was published in 2012. This guide offers practical guidance for those who wish to apply the TDF to assess implementation problems and support intervention design. It presents a brief rationale for using a theoretical approach to investigate and address implementation problems, summarises the TDF and its development, and describes how to apply the TDF to achieve implementation objectives. Examples from the implementation research literature are presented to illustrate relevant methods and practical considerations. Researchers from Canada, the UK and Australia attended a 3-day meeting in December 2012 to build an international collaboration among researchers and decision-makers interested in the advancing use of the TDF. The participants were experienced in using the TDF to assess implementation problems, design interventions, and/or understand change processes. This guide is an output of the meeting and also draws on the authors' collective experience. Examples from the implementation research literature judged by authors to be representative of specific applications of the TDF are included in this guide. We explain and illustrate methods, with a focus on qualitative approaches, for selecting and specifying target behaviours key to implementation, selecting the study design, deciding the sampling strategy, developing study materials, collecting and

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

Science.gov (United States)

Vindigni, A.; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M. A.

2004-05-01

We investigate the relaxation time, τ, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of τ, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigted temperature range the correlation length exceeds the finite length also in the pure sample.

Information theoretic quantification of diagnostic uncertainty.

Science.gov (United States)

Westover, M Brandon; Eiseman, Nathaniel A; Cash, Sydney S; Bianchi, Matt T

2012-01-01

Diagnostic test interpretation remains a challenge in clinical practice. Most physicians receive training in the use of Bayes' rule, which specifies how the sensitivity and specificity of a test for a given disease combine with the pre-test probability to quantify the change in disease probability incurred by a new test result. However, multiple studies demonstrate physicians' deficiencies in probabilistic reasoning, especially with unexpected test results. Information theory, a branch of probability theory dealing explicitly with the quantification of uncertainty, has been proposed as an alternative framework for diagnostic test interpretation, but is even less familiar to physicians. We have previously addressed one key challenge in the practical application of Bayes theorem: the handling of uncertainty in the critical first step of estimating the pre-test probability of disease. This essay aims to present the essential concepts of information theory to physicians in an accessible manner, and to extend previous work regarding uncertainty in pre-test probability estimation by placing this type of uncertainty within a principled information theoretic framework. We address several obstacles hindering physicians' application of information theoretic concepts to diagnostic test interpretation. These include issues of terminology (mathematical meanings of certain information theoretic terms differ from clinical or common parlance) as well as the underlying mathematical assumptions. Finally, we illustrate how, in information theoretic terms, one can understand the effect on diagnostic uncertainty of considering ranges instead of simple point estimates of pre-test probability.

Theoretical and practical significance of formal reasoning

Science.gov (United States)

Linn, Marcia C.

Piaget's theory has profoundly influenced science education research. Following Piaget, researchers have focused on content-free strategies, developmentally based mechanisms, and structural models of each stage of reasoning. In practice, factors besides those considered in Piaget's theory influence whether or not a theoretically available strategy is used. Piaget's focus has minimized the research attention placed on what could be called practical factors in reasoning. Practical factors are factors that influence application of a theoretically available strategy, for example, previous experience with the task content, familiarity with task instructions, or personality style of the student. Piagetian theory has minimized the importance of practical factors and discouraged investigation of (1) the role of factual knowledge in reasoning, (2) the diagnosis of specific, task-based errors in reasoning, (3) the influence of individual aptitudes on reasoning (e.g., field dependence-independence), and (4) the effect of educational interventions designed to change reasoning. This article calls for new emphasis on practical factors in reasoning and suggests why research on practical factors in reasoning will enhance our understanding of how scientific reasoning is acquired and of how science education programs can foster it.

Theoretical Investigation of the Interfacial Reactions during Hot-Dip Galvanizing of Steel

Science.gov (United States)

Mandal, G. K.; Balasubramaniam, R.; Mehrotra, S. P.

2009-03-01

In the modern galvanizing line, as soon as the steel strip enters the aluminum-containing zinc bath, two reactions occur at the strip and the liquid-zinc alloy interface: (1) iron rapidly dissolves from the strip surface, raising the iron concentration in the liquid phase at the strip-liquid interface; and (2) aluminum forms a stable aluminum-iron intermetallic compound layer at the strip-coating interface due to its greater affinity toward iron. The main objective of this study is to develop a simple and realistic mathematical model for better understanding of the kinetics of galvanizing reactions at the strip and the liquid-zinc alloy interface. In the present study, a model is proposed to simulate the effect of various process parameters on iron dissolution in the bath, as well as, aluminum-rich inhibition layer formation at the substrate-coating interface. The transient-temperature profile of the immersed strip is predicted based on conductive and convective heat-transfer mechanisms. The inhibition-layer thickness at the substrate-coating interface is predicted by assuming the cooling path of the immersed strip consists of a series of isothermal holds of infinitesimal time-step. The influence of galvanizing reaction is assessed by considering nucleation and growth mechanisms at each hold time, which is used to estimate the total effect of the immersion time on the formation mechanism of the inhibition layer. The iron- dissolution model is developed based on well established principles of diffusion taking into consideration the area fraction covered by the intermetallic on the strip surface during formation of the inhibition layer. The model can be effectively used to monitor the dross formation in the bath by optimizing the process parameters. Theoretical predictions are compared with the findings of other researchers. Simulated results are in good agreement with the theoretical and experimental observation carried out by other investigators.

DFT theoretical investigations of π-conjugated molecules based on thienopyrazine and different acceptor moieties for organic photovoltaic cells

Directory of Open Access Journals (Sweden)

Mohammed Bourass

2016-09-01

Full Text Available In this work, theoretical study by using the DFT method on eleven conjugated compounds based on thienopyrazine is reported. Different electron side groups were introduced to investigate their effects on the electronic structure; The HOMO, LUMO and Gap energy of these compounds have been calculated and reported in this paper. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. Second, we are interested to elucidate the parameters that influence the photovoltaic efficiency toward better understanding of the structure–property relationships. The study of structural, electronic and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.

Theoretical investigation of the reaction of Mn+ with ethylene oxide.

Science.gov (United States)

Li, Yuanyuan; Guo, Wenyue; Zhao, Lianming; Liu, Zhaochun; Lu, Xiaoqing; Shan, Honghong

2012-01-12

The potential energy surfaces of Mn(+) reaction with ethylene oxide in both the septet and quintet states are investigated at the B3LYP/DZVP level of theory. The reaction paths leading to the products of MnO(+), MnO, MnCH(2)(+), MnCH(3), and MnH(+) are described in detail. Two types of encounter complexes of Mn(+) with ethylene oxide are formed because of attachments of the metal at different sites of ethylene oxide, i.e., the O atom and the CC bond. Mn(+) would insert into a C-O bond or the C-C bond of ethylene oxide to form two different intermediates prior to forming various products. MnO(+)/MnO and MnH(+) are formed in the C-O activation mechanism, while both C-O and C-C activations account for the MnCH(2)(+)/MnCH(3) formation. Products MnO(+), MnCH(2)(+), and MnH(+) could be formed adiabatically on the quintet surface, while formation of MnO and MnCH(3) is endothermic on the PESs with both spins. In agreement with the experimental observations, the excited state a(5)D is calculated to be more reactive than the ground state a(7)S. This theoretical work sheds new light on the experimental observations and provides fundamental understanding of the reaction mechanism of ethylene oxide with transition metal cations.

Theoretical investigation of injection-locked high modulation bandwidth quantum cascade lasers.

Science.gov (United States)

Meng, Bo; Wang, Qi Jie

2012-01-16

In this study, we report for the first time to our knowledge theoretical investigation of modulation responses of injection-locked mid-infrared quantum cascade lasers (QCLs) at wavelengths of 4.6 μm and 9 μm, respectively. It is shown through a three-level rate equations model that the direct intensity modulation of QCLs gives the maximum modulation bandwidths of ~7 GHz at 4.6 μm and ~20 GHz at 9 μm. By applying the injection locking scheme, we find that the modulation bandwidths of up to ~30 GHz and ~70 GHz can be achieved for QCLs at 4.6 μm and 9 μm, respectively, with an injection ratio of 5 dB. The result also shows that an ultrawide modulation bandwidth of more than 200 GHz is possible with a 10 dB injection ratio for QCLs at 9 μm. An important characteristic of injection-locked QCLs is the nonexistence of unstable locking region in the locking map, in contrast to their diode laser counterparts. We attribute this to the ultra-short upper laser state lifetimes of QCLs.

Theoretical and experimental investigations of the damage and activation of pure iron under irradiation with energetic light ions

International Nuclear Information System (INIS)

Daum, E.

1996-10-01

In this report the applicability of light ion simulation irradiations with respect to the displacement damage under fusion neutron irradiation is investigated by theoretical and experimental activities. The production of primary knock-on atoms (PKA) and the displacement of lattice atoms (DPA) under proton and α-particle irradiation is considered in pure iron. The main focus is put on the effect of the non-elastic processes which are characterized by nuclear reactions and taken into account quantitatively for the first time. The profiles of the non-elastic PKA spectra can be characterized by the excitation functions of the corresponding nuclear reactions and by the mean recoil ranges of the residue nuclides. In this framework the excitation functions of proton- and α-particle-induced nuclear reactions leading to the long-lived nuclides from 57 Ni to 47 Sc are measured. The short-lived nuclides 53 Fe g , 53 Fe m , 52 Mn m and 52 V are investigated for the first time. The mean recoil ranges of the non-elastic PKA are experimentally determined by the same method. Based on theoretical calculations with nuclear and range models, non-elastic PKA spectra are obtained for all open reaction channels. (orig./WL)

Emission spectra of photoionized plasmas induced by intense EUV pulses: Experimental and theoretical investigations

Science.gov (United States)

Saber, Ismail; Bartnik, Andrzej; Skrzeczanowski, Wojciech; Wachulak, Przemysław; Jarocki, Roman; Fiedorowicz, Henryk

2017-03-01

Experimental measurements and numerical modeling of emission spectra in photoionized plasma in the ultraviolet and visible light (UV/Vis) range for noble gases have been investigated. The photoionized plasmas were created using laser-produced plasma (LPP) extreme ultraviolet (EUV) source. The source was based on a gas puff target; irradiated with 10ns/10J/10Hz Nd:YAG laser. The EUV radiation pulses were collected and focused using grazing incidence multifoil EUV collector. The laser pulses were focused on a gas stream, injected into a vacuum chamber synchronously with the EUV pulses. Irradiation of gases resulted in a formation of low temperature photoionized plasmas emitting radiation in the UV/Vis spectral range. Atomic photoionized plasmas produced this way consisted of atomic and ionic with various ionization states. The most dominated observed spectral lines originated from radiative transitions in singly charged ions. To assist in a theoretical interpretation of the measured spectra, an atomic code based on Cowan's programs and a collisional-radiative PrismSPECT code have been used to calculate the theoretical spectra. A comparison of the calculated spectral lines with experimentally obtained results is presented. Electron temperature in plasma is estimated using the Boltzmann plot method, by an assumption that a local thermodynamic equilibrium (LTE) condition in the plasma is validated in the first few ionization states. A brief discussion for the measured and computed spectra is given.

Experimental and theoretical investigations of soil-structure interaction effect at HDR-reactor-building

International Nuclear Information System (INIS)

Wassermann, K.

1983-01-01

Full-scale dynamic testing on intermediate and high levels was performed at the Heissdampfreaktor (HDR) in 1979. Various types of dynamic forces were applied and response of the reactor containment structure and internal components was measured. Precalculations of dynamic behaviour and response of the structure were made through different mathematical models for the structure and the underlying soil. Soil-Structure Interaction effects are investigated and different theoretical models are compared with experimental results. In each model, the soil is represented by springs attached to the structural model. Stiffnesses of springs are calculated by different finite-element idealizations and half-space approximations. Eigenfrequencies and damping values related to interaction effects (translation, rocking, torsion) are identified from test results. The comparisons of dynamic characteristic of the soil-structure system between precalculations and test results show good agreement in general. (orig.)

Comparison of subset-based local and FE-based global digital image correlation: Theoretical error analysis and validation

KAUST Repository

Pan, B.

2016-03-22

Subset-based local and finite-element-based (FE-based) global digital image correlation (DIC) approaches are the two primary image matching algorithms widely used for full-field displacement mapping. Very recently, the performances of these different DIC approaches have been experimentally investigated using numerical and real-world experimental tests. The results have shown that in typical cases, where the subset (element) size is no less than a few pixels and the local deformation within a subset (element) can be well approximated by the adopted shape functions, the subset-based local DIC outperforms FE-based global DIC approaches because the former provides slightly smaller root-mean-square errors and offers much higher computation efficiency. Here we investigate the theoretical origin and lay a solid theoretical basis for the previous comparison. We assume that systematic errors due to imperfect intensity interpolation and undermatched shape functions are negligibly small, and perform a theoretical analysis of the random errors or standard deviation (SD) errors in the displacements measured by two local DIC approaches (i.e., a subset-based local DIC and an element-based local DIC) and two FE-based global DIC approaches (i.e., Q4-DIC and Q8-DIC). The equations that govern the random errors in the displacements measured by these local and global DIC approaches are theoretically derived. The correctness of the theoretically predicted SD errors is validated through numerical translation tests under various noise levels. We demonstrate that the SD errors induced by the Q4-element-based local DIC, the global Q4-DIC and the global Q8-DIC are 4, 1.8-2.2 and 1.2-1.6 times greater, respectively, than that associated with the subset-based local DIC, which is consistent with our conclusions from previous work. © 2016 Elsevier Ltd. All rights reserved.

Theoretical and experimental investigation of the thermodynamic and kinetic nitrogen absorption by liquid alloys

Energy Technology Data Exchange (ETDEWEB)

Grigorenko, G.M.; Pomarin, Yu.M.; Orlovsky, V.Yu. [Natsional' na Akademyiya Nauk Ukrayini, Kiev (Ukraine). E.O. Paton Inst. of Electrical Welding

1999-07-01

The work was performed within the framework of the Ukrainian-French program of cooperation in the field of metal of high inclusion and was dedicated to joint fundamental investigation of thermodynamics and kinetics of nitrogen absorption by the Ni-20%Cr liquid alloy. The comparative investigations of kinetic absorption of nitrogen from the gas phase were performed by the method of levitation melting within the temperature range of 1600-1800 C in the atmosphere of pure nitrogen. Using the method of mathematical statistics and experimental Cp values at the different temperatures, the temperature dependence of the equilibrium constant of nitrogen solution reaction in the Ni-20%Cr alloy was obtained (lgK{sub N}=1284/T-1.94). Theoretical and graphical analysis of the experimental data allowed to make the conclusion that the absorption nitrogen process is controlled by the general kinetic equation of the first degree. Using of the aforementioned results the mass transfer factors were calculated with the different temperature and were obtained their mathematical description ({beta}{sub N}{sup Ni-Cr}=-454/T+0.285). (orig.)

Theoretical investigation of field-line quality in a driven spheromak

International Nuclear Information System (INIS)

Cohen, R.H.; Cohen, B.I.; Berk, H.L.

2003-01-01

Theoretical studies aimed at predicting and diagnosing field-line quality in a spheromak are described. These include nonlinear 3-D MHD simulations, stability studies, analyses of confinement in spheromaks dominated by either open (stochastic) field lines or approximate flux surfaces, and a theory of fast electrons as a probe of field-line length. (author)

Experimental and theoretical investigation of an evaporative fuel system for heat engines

International Nuclear Information System (INIS)

Thern, Marcus; Lindquist, Torbjoern; Torisson, Tord

2007-01-01

The evaporative gas turbine (EvGT) pilot plant has been in operation at Lund University in Sweden since 1997. This project has led to improved knowledge of evaporative techniques and the concept of introducing fuel into gas turbines by evaporation. This results in, amongst others, power augmentation, efficiency increase and lower emissions. This article presents the experimental and theoretical results of the evaporation of a mixture of ethanol and water into an air stream at elevated pressures and temperatures. A theoretical model has been established for the simultaneous heat and mass transfer occurring in the ethanol humidification tower. The theoretical model has been validated through experiments at several operating conditions. It has been shown that the air, water and ethanol can be calculated throughout the column in a satisfactory way. The height of the column can be estimated within an error of 15% compared with measurements. The results from the model are most sensitive to the properties of diffusion coefficient, viscosity, thermal conductivity and activity coefficient due to the complexity of the polar gas mixture of water and air

Experimental and theoretical investigation of the first-order hyperpolarizability of a class of triarylamine derivatives

International Nuclear Information System (INIS)

Silva, Daniel L.; Fonseca, Ruben D.; Mendonca, Cleber R.; De Boni, Leonardo; Vivas, Marcelo G.; Ishow, E.; Canuto, Sylvio

2015-01-01

This paper reports on the static and dynamic first-order hyperpolarizabilities of a class of push-pull octupolar triarylamine derivatives dissolved in toluene. We have combined hyper-Rayleigh scattering experiment and the coupled perturbed Hartree-Fock method implemented at the Density Functional Theory (DFT) level of theory to determine the static and dynamic (at 1064 nm) first-order hyperpolarizability (β HRS ) of nine triarylamine derivatives with distinct electron-withdrawing groups. In four of these derivatives, an azoaromatic unit is inserted and a pronounceable increase of the first-order hyperpolarizability is reported. Based on the theoretical results, the dipolar/octupolar character of the derivatives is determined. By using a polarizable continuum model in combination with the DFT calculations, it was found that although solvated in an aprotic and low dielectric constant solvent, due to solvent-induced polarization and the frequency dispersion effect, the environment substantially affects the first-order hyperpolarizability of all derivatives investigated. This statement is supported due to the solvent effects to be essential for the better agreement between theoretical results and experimental data concerning the dynamic first-order hyperpolarizability of the derivatives. The first-order hyperpolarizability of the derivatives was also modeled using the two- and three-level models, where the relationship between static and dynamic first hyperpolarizabilities is given by a frequency dispersion model. Using this approach, it was verified that the dynamic first hyperpolarizability of the derivatives is satisfactorily reproduced by the two-level model and that, in the case of the derivatives with an azoaromatic unit, the use of a damped few-level model is essential for, considering also the molecular size of such derivatives, a good quantitative agreement between theoretical results and experimental data to be observed

Theoretical and experimental investigations into natural circulation behaviour in a simulated facility of the Indian PHWR under reduced inventory conditions

International Nuclear Information System (INIS)

Satish Kumar, N.V.; Nayak, A.K.; Vijayan, P.K.; Pal, A.K.; Saha, D.; Sinha, R.K.

2004-01-01

A theoretical and experimental investigation has been carried out to study natural circulation characteristics of an Indian PHWR under reduced inventory conditions. The theoretical model incorporates a quasi-steady state analysis of natural circulation at different system inventories. It predicts the system flow rate under single-phase and two-phase conditions and the inventory at which reflux condensation occurs. The model predictions were compared with test data obtained from FISBE (facility for integral system behaviour experiments), which simulates the thermal hydraulic behaviour of the Indian 220 MWe PHWR. The experimental results were found to be in close agreement with the predictions. It was also found that the natural circulation could be oscillatory under reduced inventory conditions. (orig.)

Theoretical Investigations Regarding Single Molecules

DEFF Research Database (Denmark)

Pedersen, Kim Georg Lind

Neoclassical Valence Bond Theory, Quantum Transport, Quantum Interference, Kondo Effect, and Electron Pumping. Trap a single organic molecule between two electrodes and apply a bias voltage across this "molecular junction". When electrons pass through the molecule, the different electron paths can...... interfere destructively or constructively. Destructive interference effects in electron transport could potentially improve thermo-electrics, organic logic circuits and energy harvesting. We have investigated destructive interference in off-resonant transport through organic molecules, and have found a set...

A theoretical study of interaction effects on the remanence curves of particulate dispersions

Science.gov (United States)

Fearon, M.; Chantrell, R. W.; Wohlfarth, E. P.

1990-05-01

The remanence curves of strongly interacting fine-particle systems are investigated theoretically. It is 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 is 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 also investigated. The results are consistent with a previous experimental study. Finally, the effect of interactions on the Switching Field Distribution are investigated.

A theoretical and experimental investigation of creep problems with variable temperature

International Nuclear Information System (INIS)

Ponter, A.R.S.; Walter, M.H.

1975-01-01

This paper attempts to delineate the principal features of the behavior when load level are maintained at those appropriate to many design situations and when the temperature and loading histories are cyclic with relatively short cycle times. It is concerned with structures which accumulate creep strains of less than 1% per year and have cycle times of the order of a few days at most. In the first section the behavior of a few simple structures are investigated for spatially varying temperature fields which remain constant in time. Adopting an appropriate form of Norton's Law we show that the deformation of the structure may be related to a single reference material test conducted at a reference stress and a reference temperature, which is independent of material constants, thereby providing a generalization of the reference stress method for isothermal structures. A sequence of experiments on a simple beam structure indicates that the co-relation between structural behavior and material tests provides an acceptably accurate design method. The last section discussed a preliminary experimental investigation of a two-bar structure subject to variable temperature. It is shown that the residual stress field varies quite slowly in time and remains effectively constant after a few cycles. The theoretical consequences of the results are discussed and it is shown that constitutive relationships with differing physical assumptions can yield quite sharply contrasting deformation rates. The results of the paper show that the behavior of structures subject to a time constant temperature distribution may be related to material behavior without difficulty. When temperature and load vary with time, the more important feature of the structural behavior may be understood, although certain features of the material behavior remain ill-defined

Devil in the Details: A Critical Review of "Theoretical Loss".

Science.gov (United States)

Tom, Matthew A; Shaffer, Howard J

2016-09-01

In their review of Internet gambling studies, Auer and Griffiths (J Gambl Stud 30(4), 879-887, 2014) question the validity of using bet size as an indicator of gambling intensity. Instead, in that review and in a response (Auer and Griffiths, J Gambl Stud 31(3), 921-931, 2015) to a previous comment (Braverman et al., J Gambl Stud 31(2), 359-366, 2015), Auer and Griffiths suggested using "theoretical loss" as a preferable measure of gambling intensity. This comment extends and advances the discussion about measures of gambling intensity. In this paper, we describe previously identified problems that Auer and Griffiths need to address to sustain theoretical loss as a viable measure of gambling intensity and add details to the discussion that demonstrate difficulties associated with the use of theoretical loss with certain gambling games.

Star-forming Galaxies as AGN Imposters? A Theoretical Investigation of the Mid-infrared Colors of AGNs and Extreme Starbursts

Science.gov (United States)

Satyapal, Shobita; Abel, Nicholas P.; Secrest, Nathan J.

2018-05-01

We conduct for the first time a theoretical investigation of the mid-infrared spectral energy distribution (SED) produced by dust heated by an active galactic nucleus (AGN) and an extreme starburst. These models employ an integrated modeling approach using photoionization and stellar population synthesis models in which both the line and emergent continuum is predicted from gas exposed to the ionizing radiation from a young starburst and an AGN. In this work, we focus on the infrared colors from the Wide-field Infrared Survey Explorer, predicting the dependence of the colors on the input radiation field, the interstellar medium conditions, the obscuring column, and the metallicity. We find that an extreme starburst can mimic an AGN in two band mid-infrared color cuts employed in the literature. However, the three-band color cuts employed in the literature require starbursts with extremely high ionization parameters or gas densities. We show that the extreme mid-infrared colors seen in some blue compact dwarf galaxies are not due to metallicity but rather a combination of high ionization parameters and high column densities. Based on our theoretical calculations, we present a theoretical mid-infrared color cut that will exclude even the most extreme starburst that we have modeled in this work. The theoretical AGN demarcation region presented here can be used to identify elusive AGN candidates for future follow-up studies with the James Webb Space Telescope. The full suite of simulated SEDs are available online.

Excited-state proton transfer of 4-hydroxyl-1, 8-naphthalimide derivatives: A combined experimental and theoretical investigation

Energy Technology Data Exchange (ETDEWEB)

Qu, Zongjin; Li, Peng; Zhang, Xuexiang; Wang, Endong; Wang, Yanni; Zhou, Panwang, E-mail: pwzhou@dicp.ac.cn

2016-09-15

The photophysical properties of N-butyl-4-hydroxyl-1, 8-naphthalimide (BOH) and N-(morpholinoethyl)−4-hydroxy-1, 8-naphthalimide (MOH) in various solvents are presented and the density functional theory (DFT)/time-dependent density functional theory (TDDFT) methods at the B3LYP/TZVP theoretical level are adopted to investigate the UV–visible absorption and emission data. An efficient intermolecular excited-state proton transfer (ESPT) reaction occurs for both compounds in DMSO, methanol and water. In aqueous solution, both BOH and MOH can be used as ratiometric pH probes and perform as strong photoacids with pKa*=−2.2, −2.4, respectively. Most interestingly, in the steady-state fluorescence spectra of BOH and MOH in concentrated HCl, an unexpected blue-shifted band is observed and assumed to originate from the contact ion pair (CIP) formed by hydronium ion and the anionic form of the photoacid resulted from ESPT. Theoretical calculations are used to simulate the CIP in the case of BOH, which afford reasonable results compared with the experimental data.

Theoretical investigation of nonequilibrium processes in shock wave in bubbly liquid

NARCIS (Netherlands)

Bityurin, V. A.; Velikodnyi, V. Yu.; Bykov, A. A.

The effects related to a translational nonequilibrium at the shock wave front in a bubbly liquid flow with volume gas contents within 0.3 a parts per thousand currency sign phi a parts per thousand currency sign 0.98 have been theoretically studied. Analytical expressions for the longitudinal and

Parameters and error of a theoretical model

International Nuclear Information System (INIS)

Moeller, P.; Nix, J.R.; Swiatecki, W.

1986-09-01

We propose a definition for the error of a theoretical model of the type whose parameters are determined from adjustment to experimental data. By applying a standard statistical method, the maximum-likelihoodlmethod, we derive expressions for both the parameters of the theoretical model and its error. We investigate the derived equations by solving them for simulated experimental and theoretical quantities generated by use of random number generators. 2 refs., 4 tabs

Theoretical investigations of fuel behavior during LOCA and ATWS

International Nuclear Information System (INIS)

Meyder, R.; Unger, H.

1976-01-01

The program system SSYST has been improved. The results of the SSYST-FRAP comparison calculations showed good agreement. In both programs, for instance, ballooning at the hottest spot occurs almost at the same time (appr 8 s). The calculation of the experiments of IRB on ballooning led also to a qualitative good agreement of experimental and theoretical results. The parameters in Nortons creep law are quantitatively not yet satisfactory. Gas gap flow equalizes axial pressure difference already at small gaps. The method of 'Moment Matching' for the statistical analysis needs considerably less computer time than 'Monte Carlo' method, and differs only slightly in expected values and variances. (orig./RW) [de

Theoretical and experimental investigations of a thermoplastic constitutive law

Science.gov (United States)

Zdebel, U.

1984-12-01

A thermoplastic constitutive law allowing combinations of isotropic and kinematic hardening as well as deviations from the normality rule was examined. Since the energy balance for thermomechanical processes is taken into account, the consistent connection to thermodynamic laws is guaranteed. The experimental verification of material parameters is described; it is performed by isothermal tension-torsion tests on thin-walled tubes at different temperatures. The materials functions allow the extension to nonisothermal (adiabatic) processes. The comparison between theoretical and exprimental results is not entirely satisfactory and demonstrates the remaining inconsistencies. Suggestions which could lead to a better description of the behavior of elastoplastic materials are made.

Theoretical Investigation of the Bistability Effect in Non-Self-Sustained Discharges in Kr and Ar

International Nuclear Information System (INIS)

Dyatko, N.A.; Napartovich, A.P.

2004-01-01

The electron energy distribution function and the related plasma parameters in non-self-sustained discharges in Kr and Ar are studied theoretically. The investigations are carried out by numerically solving the corresponding Boltzmann equation for the electron energy distribution function with allowance for electron-electron collisions. The electron energy distribution and electron density are calculated self-consistently as functions of the intensity q of the source of secondary electrons and the magnitude of the reduced electric field E/N. The main goal of the investigations was to determine the conditions under which the plasma exhibits bistable parameters. Calculations show that, for discharges in Kr, there is a certain range of q and E/N values in which the Boltzmann equation has two different stable solutions. For an Ar plasma, such a bistability effect was not found: over the parameter range under consideration, the Boltzmann equation has a unique solution. Various plasma parameters (such as the effective electron temperature, electron drift velocity, and electron current density) are calculated for different discharge conditions, including those corresponding to the bistability effect

Theoretical model for investigating the dynamic behaviour of the AST-500 type nuclear heating station reactor

International Nuclear Information System (INIS)

Grundmann, U.; Rohde, U.; Naumann, B.

1985-01-01

Studies on theoretical simulation of the dynamic behaviour of the AST-500 type reactor primary coolant system are summarized. The first version of a dynamic model in the form of the DYNAST code is described. The DYNAST code is based on a one-dimensional description of the primary coolant circuit including core, draught stack, and intermediate heat exchanger, a vapour dome model, and the point model of neutron kinetics. With the aid of the steady-state computational part of the DYNAST code, studies have been performed on different steady-state operating conditions. Furthermore, some methodological investigations on generalization and improvement of the dynamic model are considered and results presented. (author)

Fear of cancer recurrence: a theoretical review and novel cognitive processing formulation

NARCIS (Netherlands)

Fardell, J.E.; Thewes, B.; Turner, J.; Gilchrist, J.; Sharpe, L.; Smith, A.; Girgis, A.; Butow, P.

2016-01-01

PURPOSE: Fear of cancer recurrence (FCR) is prevalent among survivors. However, a comprehensive and universally accepted theoretical framework of FCR to guide intervention is lacking. This paper reviews theoretical frameworks previously used to explain FCR and describes the formulation of a novel

Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II Ion

Directory of Open Access Journals (Sweden)

Metin Bilge

2010-11-01

Full Text Available The normal mode frequencies and corresponding vibrational assignments of tetrabromopalladate (II ion ([Pd(Br4]2- have been theoretically examined by means of standard quantum chemical technique. All normal modes have been successfully assigned utilizing the D4h symmetry of [Pd(Br4]2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP density functional method using the Lanl2dz basis set. Infrared intensities and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data. Key words: [Pd(Br4]2-, DFT, vibrational assignment, normal mode frequency, Lanl2dz Tetrabromopaladyum (II İyonunun Titreşim Frekanslarının Teorik Olarak İncelenmesi Tetrabromopaladyum (II iyonunun ([Pd(Br4]2- normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik yardımıyla teorik olarak incelenmektedir. Tüm normal modlar [Pd(Br4]2- iyonunun D4h nokta grubu kullanılarak başarılı bir şekilde işaretlenmiştir. Hesaplama Lanl2dz baz seti kullanılarak B3LYP (Becke-3-Lee-Yang-Parr yoğunluk fonksiyonel metoduyla gerçekleştirilmiş ve infrared intensiteleri ile Raman aktiviteleri de hesaplanmıştır. Teorik sonuçlar mevcut deneysel değerler ile başarılı bir şekilde karşılaştırılmaktadır. Anahtar kelimeler: [Pd(Br4]2-, DFT, titreşim işaretlemesi, normal mod frekansı, Lanl2dz

Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

Science.gov (United States)

Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

2018-06-01

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

Multireference theoretical investigation on selectivity of the bond fissions in photodissociation of acetyl cyanide

Science.gov (United States)

Xiao, Hong-Yan; Liu, Ya-Jun; Fang, Wei-Hai

2007-12-01

The selectivity of the C -CH3 and C-CN bond fissions upon excitation of acetyl cyanide at 193nm has been investigated at the theoretical level of multistate complete active space self-consistent field second order perturbation. The calculated results indicated that the initially excited S3 state relaxes to S2 via ultrafast internal conversion. The S2 state could dissociate via two pathways. One, adiabatically dissociates to CH3CO(X˜)+CN(Ã). The other one internally converts to S1 before S1 intersystem crossing to T1. The T1 state subsequently dissociates to two groups of products: CH3(X˜)+OCCN(X˜) and CH3CO(X˜)+CN(X˜). The experimentally observed preference branching of CN elimination over CH3 one and bond selectivity are the results of the competition between the adiabatic and nonadiabatic dynamics of the S2 state.

Theoretical investigations of the local distortion and spectral properties for VO{sup 2+} in SiO{sub 2} glass

Energy Technology Data Exchange (ETDEWEB)

Li, Mu-Neng; Zhang, Zhi-Hong; Wu, Shao-Yi [Univ. of Electronic Science and Technology of China, Chengdu (China). School of Physical Electronics

2017-07-01

The local distortions and the spin Hamiltonian parameters g factors g {sub parallel}, g {sub perpendicular} {sub to} and the hyperfine structure constants A {sub parallel} and A {sub perpendicular} {sub to} for isolated vanadyl ions VO{sup 2+} doped in SiO{sub 2} glass at 700 C are theoretically investigated from the perturbation formulas of these parameters for a 3d{sup 1} ion in tetragonally compressed octahedra. In these formulas, the relationships between local structure of VO{sup 2+} ions center and the tetragonal crystal field parameters are established. As a result, the distortion of the ligand octahedron is attributed to the strong axial crystal-fields associated with the short V{sup 4+}-O{sup 2-} bond due to the strong V=O bonding in the silica matrix. The theoretical spin Hamiltonian parameters obtained in this work show reasonable agreement with the experimental data.

Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes

Czech Academy of Sciences Publication Activity Database

Špirko, Vladimír; Hobza, Pavel

2006-01-01

Roč. 7, č. 3 (2006), s. 640-643 ISSN 1439-4235 R&D Projects: GA ČR(CZ) GA203/05/0009; GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : blue-shifting hydrogen bond * benzene complexes * London dispersion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.449, year: 2006

An experimental and theoretical investigation of the valence orbital momentum distributions and binding energy spectra of nitrogen

International Nuclear Information System (INIS)

Cook, J.P.D.; Pascual, R.; Weigold, E.

1989-05-01

A detailed electron momentum spectrosocpy (EMS) and a manybody theoretical study of the complete valence region of N 2 was carried out. The 1500eV EMS momentum distributions show that they provide a sensitive test for orbital wavefunctions of SCF calculations, and of correlation effects. The outermost 3σ g orbital is more sharply peaked at the origin than predicted by the orbital wavefunction. The inner valence 2σ g orbital is severely split, with spectroscopic strength ranging from 34eV to over 60eV in binding energy. The results of the present extended basis 1p Green's function calculations, as well as those of several previous manybody calculations, are only in semiquantitative agreement with this. There is a 2σ u pole at 25eV with a pole strength of approximately 0.067 in agreement with the results of manybody calculations. There is significant 2σ u and or 1π u strength and little 2σ g strength in the region 26-34eV. Poles observed at 29 and 32eV, previously attributed to the 2σ g orbital, are shown to be largely 2σ u in character. The manybody calculations predict too much 2σ g strength in the region 26-34eV. 29 refs., 1 tab., 16 figs

Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations.

Science.gov (United States)

Ma, Zhenyang; Liu, Xuhong; Yu, Xinhai; Shi, Chunlei; Wang, Dayun

2017-08-08

The structural, mechanical, elastic anisotropic, and electronic properties of Pbca -XN (X = C, Si, Ge) are investigated in this work using the Perdew-Burke-Ernzerhof (PBE) functional, Perdew-Burke-Ernzerhof for solids (PBEsol) functional, and Ceperly and Alder, parameterized by Perdew and Zunger (CA-PZ) functional in the framework of density functional theory. The achieved results for the lattice parameters and band gap of Pbca -CN with the PBE functional in this research are in good accordance with other theoretical results. The band structures of Pbca -XN (X = C, Si, Ge) show that Pbca -SiN and Pbca -GeN are both direct band gap semiconductor materials with a band gap of 3.39 eV and 2.22 eV, respectively. Pbca -XN (X = C, Si, Ge) exhibits varying degrees of mechanical anisotropic properties with respect to the Poisson's ratio, bulk modulus, shear modulus, Young's modulus, and universal anisotropic index. The (001) plane and (010) plane of Pbca -CN/SiN/GeN both exhibit greater elastic anisotropy in the bulk modulus and Young's modulus than the (100) plane.

Theoretical investigation of the hyper-Raman scattering in hexagonal semiconductors under two-photon excitation near resonance with the An=2 exciton level

Science.gov (United States)

Semenova, L. E.

2018-04-01

The hyper-Raman scattering of light by LO-phonons under two-photon excitation near resonance with the An=2 exciton level in the wurtzite semiconductors A2B6 was theoretically investigated, taking into account the influence of the complex structure of the top valence band.

Theoretical and experimental investigation on internal reflectors in a single-slope solar still

International Nuclear Information System (INIS)

Karimi Estahbanati, M.R.; Ahsan, Amimul; Feilizadeh, Mehrzad; Jafarpur, Khosrow; Ashrafmansouri, Seyedeh-Saba; Feilizadeh, Mansoor

2016-01-01

Highlights: • The effect of installing an internal reflector in solar stills is investigated. • A mathematical model is presented which takes into account the effect of all walls. • The model is validated with the experimental data. • The internal reflector can increase yearly distillate production by 34%. • Cloud factor significantly decreases the effect of internal reflector. - Abstract: This study investigated the effect of an internal reflector (IR) on the productivity of a single-slope solar still (during the summer and winter) experimentally and theoretically. A mathematical model was presented which took into account the effect of all walls (north, south, west and east) of the still on the amount of received solar radiation to brine, and the model was validated with the experimental data. The model can calculate the yield of the still with and without IR on various walls. The results show that the simultaneous use of IR on front and side walls enhances the still’s efficiency by 18%. However, installation of an IR on the back wall can increase the annual efficiency by 22%. The installation of IRs on all walls in comparison to a still without IR can increase the distillate production at winter, summer and the entire year by 65%, 22% and 34%, respectively. Furthermore, the effect of cloud factor on the installation of IRs on all walls was examined, and the results indicate that the increasing the cloud factor decreases the influence of IRs significantly.

Theoretical investigations on magnetic entropy change in amorphous and crystalline systems: Applications to RAg (R=Tb, Dy, Ho) and GdCuAl

Energy Technology Data Exchange (ETDEWEB)

Ranke, P.J. von, E-mail: von.ranke@uol.com.br [Instituto de Física, Universidade do Estado do Rio de Janeiro – UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil); Nóbrega, E.P. [Instituto de Física, Universidade do Estado do Rio de Janeiro – UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil); Caldas, A. [Sociedade Unificada de Ensino Superior e Cultura, SUESC, 20211-351 Rio de Janeiro, RJ (Brazil); Alho, B.P. [Instituto de Aplicação Fernando Rodrigues da Silveira, Universidade do Estado do Rio de Janeiro, Rua Santa Alexandrina, 288, 20260-232 RJ (Brazil); Ribeiro, P.O.; Alvarenga, T.S.T.; Lopes, P.H.O.; Sousa, V.S.R. de [Instituto de Física, Universidade do Estado do Rio de Janeiro – UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil); Carvalho, A. Magnus G. [Laboratório Nacional de Luz Síncrotron, CNPEM, 13083-970 Campinas, SP (Brazil); Oliveira, N.A. de [Instituto de Física, Universidade do Estado do Rio de Janeiro – UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil)

2014-11-15

We report theoretical investigations on the magnetic entropy changes in amorphous systems through two different assumptions. In the first assumption, the HPZ-anisotropic model is considered to deal with the random direction of magnetic moments, where the amorphous RAg (R=Tb, Dy and Ho) were used as prototypes systems. In the second assumption, the amorphisation is parameterized through the exchange interaction distribution and GdCuAl, in amorphous and crystalline structures, were considered as prototypes systems. Comparisons between the magnetic entropy changes under amorphisation and under the usual magnetic field variation were performed. The model reveals the dependence of refrigerant capacity on the amorphisation parameter, and an optimum amorphisation parameter was calculated. - Highlights: • Theoretical investigation on RAg (R=Tb, Dy and Ho) and GdCuAl amorphous alloys. • Magnetic entropy changes in GdCuAl in both amorphous and crystalline structures. • The refrigerant capacity was compared in both amorphous and crystalline phases.

Hospital employees' theoretical knowledge on what to do in an in-hospital cardiac arrest

Directory of Open Access Journals (Sweden)

Herlitz Johan

2010-08-01

Full Text Available Abstract Background Guidelines recommend that all health care professionals should be able to perform cardiopulmonary resuscitation (CPR, including the use of an automated external defibrillator. Theoretical knowledge of CPR is then necessary. The aim of this study was to investigate how much theoretical knowledge in CPR would increase among all categories of health care professionals lacking training in CPR, in an intervention hospital, after a systematic standardised training. Their results were compared with the staff at a control hospital with an ongoing annual CPR training programme. Methods Health care professionals at two hospitals, with a total of 3144 employees, answered a multiple-choice questionnaire before and after training in CPR. Bootstrapped chi-square tests and Fisher's exact test were used for the statistical analyses. Results In the intervention hospital, physicians had the highest knowledge pre-test, but other health care professionals including nurses and assistant nurses reached a relatively high level post-test. Improvement was inversely related to the level of previous knowledge and was thus most marked among other health care professionals and least marked among physicians. The staff at the control hospital had a significantly higher level of knowledge pre-test than the intervention hospital, whereas the opposite was found post-test. Conclusions Overall theoretical knowledge increased after systematic standardised training in CPR. The increase was more pronounced for those without previous training and for those staff categories with the least medical education.

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 investigation of dielectronic recombination of Sn12+ ions

International Nuclear Information System (INIS)

Fu, Y. B.; Dong, C. Z.; Su, M. G.; Koike, F.; O'Sullivan, G.; Wang, J. G.

2011-01-01

Theoretical calculations have been made for the dielectronic recombination (DR) rate coefficients of Sn 12+ ion using a relativistic flexible atomic code with configuration interaction. Comparison of the rate coefficients for 4s, 4p, and 4d subshell excitation shows that while the 4p subshell excitation dominates over the whole temperature region, 4d subshell excitation at low temperature and 4s subshell excitation at high temperature cannot be neglected. In order to facilitate simple applications, the calculated DR rate coefficients are fitted to an empirical formula. The total DR rate coefficient is greater than either the radiative recombination or three-body recombination coefficients for electron temperatures greater than 1 eV. Therefore, DR can strongly influence the ionization balance of laser-produced tin plasmas.

Molecular-orbital and structural descriptors in theoretical investigation of electroreduction of nitrodiazoles

Directory of Open Access Journals (Sweden)

BRANKO KOLARIC

2005-07-01

Full Text Available It is shown how a simple theoretical approach can be used for the investigation of electro-organic reactions.Mononitroimidazoles and mononitropyrazoles were studied by the semiempirical MNDO-PM3 molecular orbital method. The electrochemical reduction potentials of diazoles have been correlated with the energy of the lowest unoccupied molecular orbital (LUMO. It was found that an admirable correlation could be obtained by the introduction of simple structural descriptors as a correction to the energy of the LUMO. The interaction of a molecule with its surrounding depends on electrostatic potential and on steric hindrance. Most of these steric effects are taken into account using two parameters having a very limited set of integer values. The first (b is the position of a ring substituent regarding ring nitrogens, which accounts for the different orientations of dipole moments and for the different shape of the electrostatic potential. The second (structural parameter (t is the type of the ring, which accounts mostly for different modes of electrode approach, and for different charge polarization patterns in two diazole rings. The extended correlation with ELUMO, b and t, is very good, having a regression coefficient r = 0.991. The intrinsic importance of b and t is exemplified by their high statistical weight.

Experimental and Theoretical Investigations of Ferro Boron as In-vessel Shield Material in FBRs

International Nuclear Information System (INIS)

Keshavamurthy, R.S.; Raju, S.; Anthonysamy, S.; Murugan, S.; Sunil Kumar, D.; Rajan Babu, V.; Ravi Chandar, S.C.; Venkiteswaran, C.N.; Chetal, S.C.

2013-01-01

Neutron attenuation characteristics of Ferroboron has been investigated both theoretically and experimentally and Fe-B has been found to be favourable for use in FBRs. • Its use will result in significant savings in cost, without impairing shielding capabilities. • Extensive and in-depth out of pile characterization thermophysical properties and high temperature metallurgial compatibility tests with SS 304L clad were carried out. These as well as effects studied of interaction of sodium and Fe-B together on clad at high temparatures show excellent compatibility with clad. • Design of two types Ferro-Boron capsules was done for conducting an irradiation test in FBTR simulating 60 years of neutron fluence in FBRs, • Fabrication of the capsules was successfully carried out. • The capsule was loaded in FBTR and the capsule has been discharged after the intended 45 days of irradiation. • Post Irradiation Examination will be carried out to look for any possible effect due to irradiation

Experimental and theoretical investigation of vibrational spectra of coordination polymers based on TCE-TTF.

Science.gov (United States)

Olejniczak, Iwona; Lapiński, Andrzej; Swietlik, Roman; Olivier, Jean; Golhen, Stéphane; Ouahab, Lahcène

2011-08-01

The room-temperature infrared and Raman spectra of a series of four isostructural polymeric salts of 2,3,6,7-tetrakis(2-cyanoethylthio)-tetrathiafulvalene (TCE-TTF) with paramagnetic (Co(II), Mn(II)) and diamagnetic (Zn(II), Cd(II)) ions, together with BF(4)(-) or ClO(4)(-) anions are reported. Infrared and Raman-active modes are identified and assigned based on theoretical calculations for neutral and ionized TCE-TTF using density functional theory (DFT) methods. It is confirmed that the TCE-TTF molecules in all the materials investigated are fully ionized and interact in the crystal structure through cyanoethylthio groups. The vibrational modes related to the C=C stretching vibrations of TCE-TTF are analyzed assuming the occurrence of electron-molecular vibration coupling (EMV). The presence of the antisymmetric C=C dimeric mode provides evidence that charge transfer takes place between TCE-TTF molecules belonging to neighboring polymeric networks. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Study of some physical aspects previous to design of an exponential experiment

International Nuclear Information System (INIS)

Caro, R.; Francisco, J. L. de

1961-01-01

This report presents the theoretical study of some physical aspects previous to the design of an exponential facility. The are: Fast and slow flux distribution in the multiplicative medium and in the thermal column, slowing down in the thermal column, geometrical distribution and minimum needed intensity of sources access channels and perturbations produced by possible variations in its position and intensity. (Author) 4 refs

Theoretical investigations of the new Cokriging method for variable-fidelity surrogate modeling

DEFF Research Database (Denmark)

Zimmermann, Ralf; Bertram, Anna

2018-01-01

Cokriging is a variable-fidelity surrogate modeling technique which emulates a target process based on the spatial correlation of sampled data of different levels of fidelity. In this work, we address two theoretical questions associated with the so-called new Cokriging method for variable fidelity...

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 model of gravitational perturbation of current collector axisymmetric flow field

Science.gov (United States)

Walker, John S.; Brown, Samuel H.; Sondergaard, Neal A.

1990-05-01

Some designs of liquid-metal current collectors in homopolar motors and generators are essentially rotating liquid-metal fluids in cylindrical channels with free surfaces and will, at critical rotational speeds, become unstable. An investigation at David Taylor Research Center is being performed to understand the role of gravity in modifying this ejection instability. Some gravitational effects can be theoretically treated by perturbation techniques on the axisymmetric base flow of the liquid metal. This leads to a modification of previously calculated critical-current-collector ejection values neglecting gravity effects. The purpose of this paper is to document the derivation of the mathematical model which determines the perturbation of the liquid-metal base flow due to gravitational effects. Since gravity is a small force compared with the centrifugal effects, the base flow solutions can be expanded in inverse powers of the Froude number and modified liquid-flow profiles can be determined as a function of the azimuthal angle. This model will be used in later work to theoretically study the effects of gravity on the ejection point of the current collector.

Theoretical models to predict the mechanical behavior of thick composite tubes

Directory of Open Access Journals (Sweden)

Volnei Tita

2012-02-01

Full Text Available This paper shows theoretical models (analytical formulations to predict the mechanical behavior of thick composite tubes and how some parameters can influence this behavior. Thus, firstly, it was developed the analytical formulations for a pressurized tube made of composite material with a single thick ply and only one lamination angle. For this case, the stress distribution and the displacement fields are investigated as function of different lamination angles and reinforcement volume fractions. The results obtained by the theoretical model are physic consistent and coherent with the literature information. After that, the previous formulations are extended in order to predict the mechanical behavior of a thick laminated tube. Both analytical formulations are implemented as a computational tool via Matlab code. The results obtained by the computational tool are compared to the finite element analyses, and the stress distribution is considered coherent. Moreover, the engineering computational tool is used to perform failure analysis, using different types of failure criteria, which identifies the damaged ply and the mode of failure.

Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water.

Science.gov (United States)

Bajdich, Michal; García-Mota, Mónica; Vojvodic, Aleksandra; Nørskov, Jens K; Bell, Alexis T

2013-09-11

The presence of layered cobalt oxides has been identified experimentally in Co-based anodes under oxygen-evolving conditions. In this work, we report the results of theoretical investigations of the relative stability of layered and spinel bulk phases of Co oxides, as well as the stability of selected surfaces as a function of applied potential and pH. We then study the oxygen evolution reaction (OER) on these surfaces and obtain activity trends at experimentally relevant electro-chemical conditions. Our calculated volume Pourbaix diagram shows that β-CoOOH is the active phase where the OER occurs in alkaline media. We calculate relative surface stabilities and adsorbate coverages of the most stable low-index surfaces of β-CoOOH: (0001), (0112), and (1014). We find that at low applied potentials, the (1014) surface is the most stable, while the (0112) surface is the more stable at higher potentials. Next, we compare the theoretical overpotentials for all three surfaces and find that the (1014) surface is the most active one as characterized by an overpotential of η = 0.48 V. The high activity of the (1014) surface can be attributed to the observation that the resting state of Co in the active site is Co(3+) during the OER, whereas Co is in the Co(4+) state in the less active surfaces. Lastly, we demonstrate that the overpotential of the (1014) surface can be lowered further by surface substitution of Co by Ni. This finding could explain the experimentally observed enhancement in the OER activity of Ni(y)Co(1-y)O(x) thin films with increasing Ni content. All energetics in this work were obtained from density functional theory using the Hubbard-U correction.

Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations

Science.gov (United States)

Ma, Zhenyang; Liu, Xuhong; Yu, Xinhai; Shi, Chunlei; Wang, Dayun

2017-01-01

The structural, mechanical, elastic anisotropic, and electronic properties of Pbca-XN (X = C, Si, Ge) are investigated in this work using the Perdew–Burke–Ernzerhof (PBE) functional, Perdew–Burke–Ernzerhof for solids (PBEsol) functional, and Ceperly and Alder, parameterized by Perdew and Zunger (CA–PZ) functional in the framework of density functional theory. The achieved results for the lattice parameters and band gap of Pbca-CN with the PBE functional in this research are in good accordance with other theoretical results. The band structures of Pbca-XN (X = C, Si, Ge) show that Pbca-SiN and Pbca-GeN are both direct band gap semiconductor materials with a band gap of 3.39 eV and 2.22 eV, respectively. Pbca-XN (X = C, Si, Ge) exhibits varying degrees of mechanical anisotropic properties with respect to the Poisson’s ratio, bulk modulus, shear modulus, Young’s modulus, and universal anisotropic index. The (001) plane and (010) plane of Pbca-CN/SiN/GeN both exhibit greater elastic anisotropy in the bulk modulus and Young’s modulus than the (100) plane. PMID:28786960

Characteristics and limitations of GPS L1 observations from submerged antennas - Theoretical investigation in snow, ice, and freshwater and practical observations within a freshwater layer

Science.gov (United States)

Steiner, Ladina; Meindl, Michael; Geiger, Alain

2018-05-01

Observations from a submerged GNSS antenna underneath a snowpack need to be analyzed to investigate its potential for snowpack characterization. The magnitude of the main interaction processes involved in the GPS L1 signal propagation through different layers of snow, ice, or freshwater is examined theoretically in the present paper. For this purpose, the GPS signal penetration depth, attenuation, reflection, refraction as well as the excess path length are theoretically investigated. Liquid water exerts the largest influence on GPS signal propagation through a snowpack. An experiment is thus set up with a submerged geodetic GPS antenna to investigate the influence of liquid water on the GPS observations. The experimental results correspond well with theory and show that the GPS signal penetrates the liquid water up to three centimeters. The error in the height component due to the signal propagation delay in water can be corrected with a newly derived model. The water level above the submerged antenna could also be estimated.

Experimental and theoretical investigations of structural and optical properties of CIGS thin films

Energy Technology Data Exchange (ETDEWEB)

Chandramohan, M., E-mail: chandramohan59@yahoo.co.in [Department of Physics, Park college of Engineering and Tecknology, Coimbatore-641 659 (India); Velumani, S., E-mail: vels64@yahoo.com [Centro de Investigacion y de Estudios Avanzados del I.P.N.(CINVESTAV), Av. Instituto Politecnico Nacional 2508 Col. San Pedro Zacatenco 07360, Mexico D.F (Mexico); Venkatachalam, T., E-mail: atvenkatachalam@yahoo.com [Department of Physics, Coimbatore Institute of Technology, Coimbatore-14. India (India)

2010-10-25

Experimental and theoretical studies of the structural and optical properties of Copper Indium Gallium diSelenide thin films have been performed. Thin films of CIGS were deposited on glass substrates by chemical bath deposition. From the XRD results of the films, it is found that the films are of chalcopyrite type structure. The lattice parameter were determined as a = 5.72 A and c = 11.462 A. The optical properties of the thin films were carried out with the help of spectrophotometer. First principles density functional theory calculations of the band structure, density of states and effective masses of electrons and holes of the CIGS crystals have been done by computer simulations. The experimental data and theoretically calculated data have demonstrated good agreement.

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)

Dynamics in Higher Education Politics: A Theoretical Model

Science.gov (United States)

Kauko, Jaakko

2013-01-01

This article presents a model for analysing dynamics in higher education politics (DHEP). Theoretically the model draws on the conceptual history of political contingency, agenda-setting theories and previous research on higher education dynamics. According to the model, socio-historical complexity can best be analysed along two dimensions: the…

Theoretical and experimental investigation of plasma and wave characteristics of coaxial discharges at low pressures

International Nuclear Information System (INIS)

Neichev, Z; Benova, E; Gamero, A; Sola, A

2006-01-01

The paper discusses a new configuration of the surface-wave sustained plasma - 'the coaxial structure'. The coaxial structure is investigated on the base of one-dimensional axial fluid model. That model is adequate enough for low pressure plasma, when the main process for charged particles production is the direct ionization from the ground state and the loss of electrons is due to diffusion to the wall. The role of the geometric factors is evaluated and discussed, varying the discharge conditions in the theoretical model. The main equations of the model - the local dispersion relation and the wave energy balance equation are obtained from Maxwell's equations with appropriate boundary conditions. The phase diagrams, the radial profiles of the electric field and the axial profiles of dimensionless electron number density, wave number, wave power are obtained at various plasma radii and dielectric tube thickness. The results are compared with those for the typical cylindrical plasma column at similar conditions. For the purpose of modelling at low pressure of a coaxial discharge sustained by a travelling electromagnetic wave, some important characteristics of the propagation of surface waves have been investigated experimentally. The axial profiles of the propagation coefficient and radial profiles of the electric field at different experimental conditions have been obtained and discussed

Experimental and theoretical investigation on photocatalytic activities of 1D Ag/Ag2WO4 nanostructures

Science.gov (United States)

Liu, Danqing; Huang, Weicheng; Li, Long; Liu, Lu; Sun, Xiaojun; Liu, Bo; Yang, Bin; Guo, Chongshen

2017-09-01

Ag2WO4 is a significant photocatalyst that responds to UV light irradiation only, which greatly hinders it for further practical application for solar light. To address this problem, herein, 1D plasmonic Ag/Ag2WO4 photocatalysts have been fabricated by a successive process including hydrothermal synthesis to obtain Ag2WO4 followed by an additional in situ chemical-reduction process for Ag decoration. Then, the structural features, optical properties, and electronic structures of Ag2WO4 and Ag/Ag2WO4 nanowires were systematically investigated via a combination of theoretical calculations and experimental evidence. The plasmon-enhanced Ag/Ag2WO4 nanowires exhibited higher visible-light-driven photocatalytic activity, which performed a desired photodestruction ratio of 91.2% on methylene blue within 60 min and good stability in five cycles. The Ag decoration greatly facilitates visible-light harvesting and thus promotes photogenerated radical oxidation to dye, which is evidenced by the higher hydroxyl radical level of Ag/Ag2WO4 detected in the ESR test during the photocatalytic process. The theoretical calculation based on density functional theory indicates that Ag nanoparticles formed on the surface of Ag2WO4 could narrow the band gap of Ag2WO4. In addition, the surface plasmon resonance absorption effect and fast charge transfer effect in the metal-semiconductor system contribute to the photocatalytic performance of Ag/Ag2WO4.

Factors determining early internationalization of entrepreneurial SMEs: Theoretical approach

Directory of Open Access Journals (Sweden)

Agne Matiusinaite

2015-12-01

Full Text Available Purpose – This study extends the scientific discussion of early internationalization of SMEs. The main purpose of this paper – to develop a theoretical framework to investigate factors determining early internationalization of international new ventures. Design/methodology/approach – The conceptual framework is built on the analysis and synthesis of scientific literature. Findings – This paper presents different factors, which determine early internationalization of international new ventures. These factors are divided to entrepreneurial, organizational and contextual factors. We argue that early internationalization of international new ventures is defined by entrepreneurial characteristics and previous experience of the entrepreneur, opportunities recognition and exploitation, risk tolerance, specific of the organization, involvement into networks and contextual factors. Study proved that only interaction between factors and categories has an effect for business development and successful implementation of early internationalization. Research limitations/implications – The research was conducted on the theoretical basis of scientific literature. The future studies could include a practical confirmation or denial of such allocation of factors. Originality/value – The originality of this study lies in the finding that factor itself has limited effect to early internationalization. Only the interoperability of categories and factors gives a positive impact on early internationalization of entrepreneurial SMEs.

The Alliance Negotiation Scale: A psychometric investigation.

Science.gov (United States)

Doran, Jennifer M; Safran, Jeremy D; Muran, J Christopher

2016-08-01

This study investigates the utility and psychometric properties of a new measure of psychotherapy process, the Alliance Negotiation Scale (ANS; Doran, Safran, Waizmann, Bolger, & Muran, 2012). The ANS was designed to operationalize the theoretical construct of negotiation (Safran & Muran, 2000), and to extend our current understanding of the working alliance concept (Bordin, 1979). The ANS was also intended to improve upon existing measures such as the Working Alliance Inventory (WAI; Horvath & Greenberg, 1986, 1989) and its short form (WAI-S; Tracey & Kokotovic, 1989) by expanding the emphasis on negative therapy process. The present study investigates the psychometric validity of the ANS test scores and interpretation-including confirming its original factor structure and evaluating its internal consistency and construct validity. Construct validity was examined through the ANS' convergence and divergence with several existing scales that measure theoretically related constructs. The results bolster and extend previous findings about the psychometric integrity of the ANS, and begin to illuminate the relationship between negotiation and other important variables in psychotherapy research. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Modeling goals and functions of control and safety systems - theoretical foundations and extensions of MFM

International Nuclear Information System (INIS)

Lind, M.

2005-10-01

Multilevel Flow Modeling (MFM) has proven to be an effective modeling tool for reasoning about plant failure and control strategies and is currently exploited for operator support in diagnosis and on-line alarm analysis. Previous MFM research was focussed on representing goals and functions of process plants which generate, transform and distribute mass and energy. However, only a limited consideration has been given to the problems of modeling the control systems. Control functions are indispensable for operating any industrial plant. But modeling of control system functions has proven to be a more challenging problem than modeling functions of energy and mass processes. The problems were discussed by Lind and tentative solutions has been proposed but have not been investigated in depth until recently, partly due to the lack of an appropriate theoretical foundation. The purposes of the present report are to show that such a theoretical foundation for modeling goals and functions of control systems can be built from concepts and theories of action developed by Von Wright and to show how the theoretical foundation can be used to extend MFM with concepts for modeling control systems. The theoretical foundations has been presented in detail elsewhere by the present author without the particular focus on modeling control actions and MFM adopted here. (au)

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.

Modeling goals and functions of control and safety systems -theoretical foundations and extensions of MFM

Energy Technology Data Exchange (ETDEWEB)

Lind, M. [Oersted - DTU, Kgs. Lyngby (Denmark)

2005-10-01

Multilevel Flow Modeling (MFM) has proven to be an effective modeling tool for reasoning about plant failure and control strategies and is currently exploited for operator support in diagnosis and on-line alarm analysis. Previous MFM research was focussed on representing goals and functions of process plants which generate, transform and distribute mass and energy. However, only a limited consideration has been given to the problems of modeling the control systems. Control functions are indispensable for operating any industrial plant. But modeling of control system functions has proven to be a more challenging problem than modeling functions of energy and mass processes. The problems were discussed by Lind and tentative solutions has been proposed but have not been investigated in depth until recently, partly due to the lack of an appropriate theoretical foundation. The purposes of the present report are to show that such a theoretical foundation for modeling goals and functions of control systems can be built from concepts and theories of action developed by Von Wright and to show how the theoretical foundation can be used to extend MFM with concepts for modeling control systems. The theoretical foundations has been presented in detail elsewhere by the present author without the particular focus on modeling control actions and MFM adopted here. (au)

Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material

Directory of Open Access Journals (Sweden)

Renan A. P. Ribeiro

2014-01-01

Full Text Available Resulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material.

3rd Joint Dutch-Brazil School on Theoretical Physics

CERN Document Server

2015-01-01

The Joint Dutch-Brazil School on Theoretical Physics is now in its third edition with previous schools in 2007 and 2011. This edition of the school will feature minicourses by Nima Arkani-Hamed (IAS Princeton), Jan de Boer (University of Amsterdam) and Cumrun Vafa (Harvard University), as well as student presentations. The school is jointly organized with the Dutch Research School of Theoretical Physics (DRSTP) and is intended for graduate students and researchers in the field of high-energy theoretical physics. There is no registration fee and limited funds are available for local and travel support of participants. This school in São Paulo will be preceded by the XVIII J. A. Swieca School in Campos de Jordão.

Theoretical investigation of the upper and lower bounds of a generalized dimensionless bearing health indicator

Science.gov (United States)

Wang, Dong; Tsui, Kwok-Leung

2018-01-01

Bearing-supported shafts are widely used in various machines. Due to harsh working environments, bearing performance degrades over time. To prevent unexpected bearing failures and accidents, bearing performance degradation assessment becomes an emerging topic in recent years. Bearing performance degradation assessment aims to evaluate the current health condition of a bearing through a bearing health indicator. In the past years, many signal processing and data mining based methods were proposed to construct bearing health indicators. However, the upper and lower bounds of these bearing health indicators were not theoretically calculated and they strongly depended on historical bearing data including normal and failure data. Besides, most health indicators are dimensional, which connotes that these health indicators are prone to be affected by varying operating conditions, such as varying speeds and loads. In this paper, based on the principle of squared envelope analysis, we focus on theoretical investigation of bearing performance degradation assessment in the case of additive Gaussian noises, including distribution establishment of squared envelope, construction of a generalized dimensionless bearing health indicator, and mathematical calculation of the upper and lower bounds of the generalized dimensionless bearing health indicator. Then, analyses of simulated and real bearing run to failure data are used as two case studies to illustrate how the generalized dimensionless health indicator works and demonstrate its effectiveness in bearing performance degradation assessment. Results show that squared envelope follows a noncentral chi-square distribution and the upper and lower bounds of the generalized dimensionless health indicator can be mathematically established. Moreover, the generalized dimensionless health indicator is sensitive to an incipient bearing defect in the process of bearing performance degradation.

A theoretical and experimental investigation of the interaction between gas molecules and cryogenic surfaces

International Nuclear Information System (INIS)

Varlam, M.; Steflea, D.; Chiriloaie, N.

1992-01-01

The cryo-pumping performance of a cryo-surface subjected to the impingement of low-pressure, thermal-velocity air flow is experimentally and theoretically investigated. Our purpose is to determine the angular dependence of capture coefficients for gas molecules incident on a cryogenic surface under conditions closely approximating those prevailing in cryo-pumped high vacuum chambers. The classical model for the interaction of gas atoms and the solid surface - the 'soft-tube' model - is developed and the basic assumption are examined. Starting from this theory we have calculated the capture coefficient of the Ag - N system and these values are discussed in terms of principal parameters considered. Despite the many simplifying assumptions, this model has the important attribute that it yields closed-form expressions for the capture coefficient of gas molecules. The molecular beam technique offers a direct experimental method for determining the capture coefficient for molecules with given angles of incidence by measuring the incident and reflected molecular fluxes. An experimental setup is also designed and the method for determining these coefficients is proposed. (Author)

Theoretical investigation of the selective dehydration and dehydrogenation of ethanol catalyzed by small molecules.

Science.gov (United States)

Wang, Yanqun; Tang, Yizhen; Shao, Youxiang

2017-09-01

Catalytic dehydration and dehydrogenation reactions of ethanol have been investigated systematically using the ab initio quantum chemistry methods The catalysts include water, hydrogen peroxide, formic acid, phosphoric acid, hydrogen fluoride, ammonia, and ethanol itself. Moreover, a few clusters of water and ethanol were considered to simulate the catalytic mechanisms in supercritical water and supercritical ethanol. The barriers for both dehydration and dehydrogenation can be reduced significantly in the presence of the catalysts. It is revealed that the selectivity of the catalytic dehydration and dehydrogenation depends on the acidity and basicity of the catalysts and the sizes of the clusters. The acidic catalyst prefers dehydration while the basic catalysts tend to promote dehydrogenation more effectively. The calculated water-dimer catalysis mechanism supports the experimental results of the selective oxidation of ethanol in the supercritical water. It is suggested that the solvent- and catalyst-free self-oxidation of the supercritical ethanol could be an important mechanism for the selective dehydrogenation of ethanol on the theoretical point of view. Copyright © 2017 Elsevier Inc. All rights reserved.

Dramaturgical and Music-Theoretical Approaches to Improvisation Pedagogy

Science.gov (United States)

Huovinen, Erkki; Tenkanen, Atte; Kuusinen, Vesa-Pekka

2011-01-01

The aim of this article is to assess the relative merits of two approaches to teaching musical improvisation: a music-theoretical approach, focusing on chords and scales, and a "dramaturgical" one, emphasizing questions of balance, variation and tension. Adult students of music pedagogy, with limited previous experience in improvisation,…

Research in theoretical nuclear physics

International Nuclear Information System (INIS)

Udagawa, T.

1993-11-01

This report describes the accomplishments in basic research in nuclear physics carried out by the theoretical nuclear physics group in the Department of Physics at the University of Texas at Austin, during the period of November 1, 1992 to October 31, 1993. The work done covers three separate areas, low-energy nuclear reactions, intermediate energy physics, and nuclear structure studies. Although the subjects are thus spread among different areas, they are based on two techniques developed in previous years. These techniques are a powerful method for continuum-random-phase-approximation (CRPA) calculations of nuclear response and the breakup-fusion (BF) approach to incomplete fusion reactions, which calculation on a single footing of various incomplete fusion reaction cross sections within the framework of direct reaction theories. The approach was developed as a part of a more general program for establishing an approach to describing all different types of nuclear reactions, i.e., complete fusion, incomplete fusion and direct reactions, in a systematic way based on single theoretical framework

Theoretical backgrounds of investigating of intellectual and human capital

Directory of Open Access Journals (Sweden)

Vladimir Nikiforovich Belkin

2011-03-01

Full Text Available This paper reviews the theoretical aspects of a company's intellectual capital. This capital consists of stock and movement of knowledge which is useful for organizing. There are three components of intellectual capital - human, social and organizational capital. The differences of intellectual and human capital are established. In particular, if human capital is characterized by mundane knowledge, the intellectual one - by the new, and if the products of human capital are the usual goods and services, the products of intellectual capital are the result of translating and implementing new knowledge. The coincidence of research subjects of the theory of intellectual capital and the theory of innovative enterprise development is shown. The concept of "intellectual potential of the enterprise" is introduced and the building structure is discussed. This potential consists of intellectual capital, patents and licenses unrealized by the enterprises, formalized ideas and hypotheses and undiscovered creative potential of the staff. Finally, a realization model of the intellectual potential of the company is proposed.

Theoretical and Field Experimental Investigation of an Arrayed Solar Thermoelectric Flat-Plate Generator

Science.gov (United States)

Rehman, Naveed ur; Siddiqui, Mubashir Ali

2018-05-01

This work theoretically and experimentally investigated the performance of an arrayed solar flat-plate thermoelectric generator (ASFTEG). An analytical model, based on energy balances, was established for determining load voltage, power output and overall efficiency of ASFTEGs. An array consists of TEG devices (or modules) connected electrically in series and operating in closed-circuit mode with a load. The model takes into account the distinct temperature difference across each module, which is a major feature of this model. Parasitic losses have also been included in the model for realistic results. With the given set of simulation parameters, an ASFTEG consisting of four commercially available Bi2Te3 modules had a predicted load voltage of 200 mV and generated 3546 μW of electric power output. Predictions from the model were in good agreement with field experimental outcomes from a prototype ASFTEG, which was developed for validation purposes. Later, the model was simulated to maximize the performance of the ASFTEG by adjusting the thermal and electrical design of the system. Optimum values of design parameters were evaluated and discussed in detail. Beyond the current limitations associated with improvements in thermoelectric materials, this study will eventually lead to the successful development of portable roof-top renewable TEGs.

Numerical and Theoretical Investigations Concerning the Continuous-Surface-Curvature Effect in Compressor Blades

Directory of Open Access Journals (Sweden)

Yin Song

2014-12-01

Full Text Available Though the importance of curvature continuity on compressor blade performances has been realized, there are two major questions that need to be solved, i.e., the respective effects of curvature continuity at the leading-edge blend point and the main surface, and the contradiction between the traditional theory and experimental observations in the effect of those novel leading-edge shapes with smaller curvature discontinuity and sharper nose. In this paper, an optimization method to design continuous-curvature blade profiles which deviate little from datum blades is proposed, and numerical and theoretical analysis is carried out to investigate the continuous-curvature effect on blade performances. The results show that the curvature continuity at the leading-edge blend point helps to eliminate the separation bubble, thus improving the blade performance. The main-surface curvature continuity is also beneficial, although its effects are much smaller than those of the blend-point curvature continuity. Furthermore, it is observed that there exist two factors controlling the leading-edge spike, i.e., the curvature discontinuity at the blend point which dominates at small incidences, and the nose curvature which dominates at large incidences. To the authors’ knowledge, such mechanisms have not been reported before, and they can help to solve the sharp-leading-edge paradox.

Anion encapsulation and geometric changes in hepta- and hexanuclear copper(I) dichalcogeno clusters: a theoretical and experimental investigation.

Science.gov (United States)

Latouche, Camille; Kahlal, Samia; Lin, Yan-Ru; Liao, Jian-Hong; Furet, Eric; Liu, C W; Saillard, Jean-Yves

2013-11-18

Whereas stable octanuclear clusters of the type M(I)8(E(∩)E)6 (M = Cu, Ag; E(∩)E = dithio or diseleno ligand) are known for being able to encapsulate a hydride or main-group anion under some circumstances, only the related hydride-containing heptanuclear [M(I)]7(H)(E(∩)E)6 and empty hexanuclear [M(I)]6(E(∩)E)6 species have been characterized so far. In this paper we investigate by the means of theoretical calculations and experiments the viability of empty and anion-centered clusters of the type [Cu(I)]7(X)(E(∩)E)6 and [Cu(I)]6(X)(E(∩)E)6 (X = vacancy, H or a main-group atom). The theoretical prediction for the existence of anion-containing heptanuclear species, the shape of which is modulated by the anion nature and size, have been fully confirmed by the synthesis and characterization of [Cu7(X){S2P(O(i)Pr)2}6] (X = H, Br). This consistency between experiment and theory allows us to predict the stability and shape-modulated structure of a whole series of [Cu(I)]7(X)(E(∩)E)6 (X = vacancy, H, O, S, halogen) and [Cu(I)]6(X)(E(∩)E)6 (X = H, halogen) clusters.

Theoretical and experimental investigation of the nonlinear structural dynamics of Fast Breeder Reactor fuel elements

International Nuclear Information System (INIS)

Liebe, R.

1978-04-01

This study describes theoretical and experimental investigations of the dynamic deformation behavior of single and clustered fuel elements under local fault conditions in a Fast Breeder Reactor core. In particular an energetic molten-fuel-coolant-interaction (FCI) is assumed in one subassembly with corresponding pressure pulses, which may rupture the wrapper and load the adjacent fuel elements impulsively. Associated coherent structural deformation may exceed tolerable and damage the control rods. To attack the outlined coupled fluid-structure-interaction problem it is assumed, that the loading at the structures is known in space and time, and that there is no feedback from the deformation response. Then current FCI-knowledge and experience from underwater core model explosion tests is utilized to estimate upper limits of relevant pulse characteristics. As a first step the static carrying capacity of the rigid-plastic hexagonal wrapper tube is calculated using the methods of limit analysis. Then for a general dynamic simulation of the complete elastoplastic subassembly response the concept of a discrete nonlinear hinge is introduced. A corresponding physical lumped parameter hinge model is presented, and general equations of motion are derived using D'Alembert's principle. Application to the static and dynamic analysis of a single complete fuel element includes the semiempirical modelling of the fuel-pin bundle by a homogeneous compressible medium. Most important conclusions are concerning the capability of the theoretical models, the failure modes and threshold load levels of single as well as clustered SNR-300 fuel elements and the safety relevant finding, that only limited deformations are found in the first row around the incident element. This shows in agreement with explosion test results that the structured and closely spaced fuel elements constitute an effective, inherent barrier against extreme dynamic loadings. (orig.) [de

Impact of straight, unconnected, radially-oriented, and tapered mesopores on column efficiency: A theoretical investigation.

Science.gov (United States)

Gritti, Fabrice

2017-02-17

Superficially porous particles (SPPs) can be prepared from a pseudomorphic transformation (PMT) which produces straight, unconnected, and radially-oriented mesopores (ROMs). ROMs can be either both ends open in fully porous particles (FPPs) or one-end-closed in SPPs. The impact of ROMs on the longitudinal diffusion (B/u), solid-liquid mass transfer resistance (C s u), and on the eddy dispersion (A(u)) height equivalent to a theoretical plate (HETP) of 3D randomly packed columns was investigated based on theoretical viewpoints. Torquato's theory of effective diffusion in packed beds (B term), Giddings' coupling theory of eddy dispersion (A term), and Giddings' generalized nonequilibrium theory (C s term) are applied to make predictions. First, it is found that the A term is nearly independent on the internal structure of the particle. Secondly, in the absence of flow, infinitely narrow and both ends open (no constriction effect) ROMs induce an internal hindrance factor of 23 regarding diffusion along the axial direction. Experimental data reveal that one-end-closed and 80Å wide ROMs in SPPs lead to a measurable internal hindrance factor of 27 regarding diffusion in the porous shell. Thirdly, above the optimum speed, the C s coefficient is dependent on the geometry (cylinders, cones, etc.) of the ROMs: when ROMs are conical in SPPs, C s is expected to decrease by 80% with respect to cylindrical ROMs. From an application perspective, PMT-SPPs prepared with narrow ROMs are well suited for the analysis of small molecules at or below optimum speed (lowest B term) while PMT-SPPs made of wide and conical ROMs are ideal for the analysis of large molecules above optimum speed (smallest C s term). Copyright © 2017. Published by Elsevier B.V.

Theoretical and Experimental Investigation of Particle Trapping via Acoustic Bubbles

Science.gov (United States)

Chen, Yun; Fang, Zecong; Merritt, Brett; Saadat-Moghaddam, Darius; Strack, Dillon; Xu, Jie; Lee, Sungyon

2014-11-01

One important application of lab-on-a-chip devices is the trapping and sorting of micro-objects, with acoustic bubbles emerging as an effective, non-contact method. Acoustically actuated bubbles are known to exert a secondary radiation force on micro-particles and trap them, when this radiation force exceeds the drag force that acts to keep the particles in motion. In this study, we theoretically evaluate the magnitudes of these two forces for varying actuation frequencies and voltages. In particular, the secondary radiation force is calculated directly from bubble oscillation shapes that have been experimentally measured for varying acoustic parameters. Finally, based on the force estimates, we predict the threshold voltage and frequency for trapping and compare them to the experimental results.

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 investigation of isotope exchange reaction in tritium-contaminated mineral oil in vacuum pump

Energy Technology Data Exchange (ETDEWEB)

Dong, Liang; Xie, Yun [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); Du, Liang [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); School of Radiation Medicine and Protection (SRMP), School for Radiological and Interdisciplinary Sciences (RAD-X), Suzhou 215000 (China); Li, Weiyi [School of Physics and Chemistry, Xihua University, Chengdu 610065 (China); Tan, Zhaoyi, E-mail: zhyitan@126.com [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China)

2015-04-28

Highlights: • This is the first theoretical investigation about T–H exchange in vacuum oil. • T–H isotope exchange is accomplished through two different change mechanisms. • Isotope exchange is selective, molecules with −OH and −COOH exchange more easily. • The methyl and methylene radicals in waste oil were observed by {sup 1}HNMR. - Abstract: The mechanism of the isotope exchange reaction between molecular tritium and several typical organic molecules in vacuum pump mineral oil has been investigated by density functional theory (DFT), and the reaction rates are determined by conventional transition state theory (TST). The tritium–hydrogen isotope exchange reaction can proceed with two different mechanisms, the direct T–H exchange mechanism and the hyrogenation–dehydrogenation exchange mechanism. In the direct exchange mechanism, the titrated product is obtained through one-step via a four-membered ring hydrogen migration transition state. In the hyrogenation–dehydrogenation exchange mechanism, the T–H exchange could be accomplished by the hydrogenation of the unsaturated bond with tritium followed by the dehydrogenation of HT. Isotope exchange between hydrogen and tritium is selective, and oil containing molecules with −OH and −COOH groups can more easily exchange hydrogen for tritium. For aldehydes and ketones, the ability of T–H isotope exchange can be determined by the hydrogenation of T{sub 2} or the dehydrogenation of HT. The molecules containing one type of hydrogen provide a single product, while the molecules containing different types of hydrogens provide competitive products. The rate constants are presented to quantitatively estimate the selectivity of the products.

Combined TPD and theoretical investigation of CO desorption from Cu-K-FER zeolite

Czech Academy of Sciences Publication Activity Database

Bulánek, R.; Nachtigall, Petr; Cicmanec, P.

2008-01-01

Roč. 174, č. 2 (2008), s. 895-898 ISSN 0167-2991 R&D Projects: GA MŠk LC512; GA ČR GA203/06/0324 Institutional research plan: CEZ:AV0Z40550506 Keywords : zeolite * adsorption * TPD Subject RIV: CF - Physical ; Theoretical Chemistry

Nonlinear optical switching behavior in the solid state: A theoretical investigation on anils

KAUST Repository

Ségerie, Audrey

2011-09-13

The linear (π(1)) and second-order nonlinear (π(2)) optical properties of two anil crystals, [N-(4-hydroxy)-salicylidene-amino-4-(methylbenzoate) and N-(3,5-di-tert- butylsalicylidene)-4-aminopyridine, denoted 4A and 4P, respectively], as well as the optical contrasts upon switching between their enol (E) and keto (K) forms, have been investigated by combining the molecular responses calculated using quantum chemistry methods and an electrostatic interaction scheme to account for the local field effects. It is found that intermolecular interactions impact differently the K/E optical contrasts in the two systems, which illustrates the importance of the supramolecular organization on the macroscopic responses. In 4A, the surrounding effects on the (hyper)polarizabilities are similar in the enol and keto forms, leading to optical contrasts very close to those of the isolated molecule. In contrast, an enhancement of the second-order susceptibility is observed in the keto form of 4P, leading to a large π(2)(K)/π(2)(E) contrast. Moreover, the π(2)(4A)/π(2)(4P) ratio for the most stable enol forms is obtained to be in good agreement with previous experimental investigations, which supports the reliability of the computational procedure. © 2011 American Chemical Society.

Nonlinear optical switching behavior in the solid state: A theoretical investigation on anils

KAUST Repository

Sé gerie, Audrey; Castet, Fré dé ric; Kanoun, Mohammed; Plaquet, Auré lie; Lié geois, Vincent; Champagne, Benoit

2011-01-01

The linear (π(1)) and second-order nonlinear (π(2)) optical properties of two anil crystals, [N-(4-hydroxy)-salicylidene-amino-4-(methylbenzoate) and N-(3,5-di-tert- butylsalicylidene)-4-aminopyridine, denoted 4A and 4P, respectively], as well as the optical contrasts upon switching between their enol (E) and keto (K) forms, have been investigated by combining the molecular responses calculated using quantum chemistry methods and an electrostatic interaction scheme to account for the local field effects. It is found that intermolecular interactions impact differently the K/E optical contrasts in the two systems, which illustrates the importance of the supramolecular organization on the macroscopic responses. In 4A, the surrounding effects on the (hyper)polarizabilities are similar in the enol and keto forms, leading to optical contrasts very close to those of the isolated molecule. In contrast, an enhancement of the second-order susceptibility is observed in the keto form of 4P, leading to a large π(2)(K)/π(2)(E) contrast. Moreover, the π(2)(4A)/π(2)(4P) ratio for the most stable enol forms is obtained to be in good agreement with previous experimental investigations, which supports the reliability of the computational procedure. © 2011 American Chemical Society.

Theoretical investigation of the decay of an SF6 gas-blast arc using a two-temperature hydrodynamic model

International Nuclear Information System (INIS)

Wang Weizong; Rong Mingzhe; Yan, Joseph D; Spencer, Joseph W; Murphy, Anthony B

2013-01-01

The behaviour of a decaying SF 6 arc, which is representative of the approach to the final current-zero state of switching arcs in a high-voltage circuit breaker, is theoretically investigated by a two-temperature hydrodynamic model, taking into account the possible departure of the plasma state from local thermodynamic equilibrium (LTE). The model couples the plasma flow with electromagnetic fields in a self-consistent manner. The electrons and heavy species are assumed to have different temperatures. The species composition, thermodynamic properties and transport coefficients of the plasma under non-LTE conditions are calculated from fundamental theory. The model is then applied to a two-dimensional axisymmetric SF 6 arc burning in a supersonic nozzle under well-controlled conditions; for this configuration, experimental results are available for comparison. The effect of turbulence is considered using the Prandtl mixing-length model. The edge absorption of the radiation emitted by the arc core is taken into account by a modified net emission coefficient approach. The complete set of conservation equations is discretized and solved using the finite volume method. The evolution of electron and heavy-particle temperatures and the total arc resistance, along with other physical quantities, is carefully analysed and compared with those of the LTE case. It is demonstrated that the electron and heavy-particle temperature diverge at all times in the plasma-cold-flow interaction region, in which strong gas flow exists, and further in the transient current-zero period, in which case the collision energy exchange is ineffective. This study quantitatively analyses the energy exchange mechanisms between electrons and heavy particles in the high-pressure supersonic SF 6 arcs and provides the foundation for further theoretical investigation of transient SF 6 arc behaviour as the current ramps down to zero in gas-blast circuit breakers.

Experimental and theoretical investigation of droplet dispersion in venturi scrubbers with axial liquid injection

Energy Technology Data Exchange (ETDEWEB)

Mokhtarian, N.; Talaei, A.; Karimikhosroabadi, M. [Islamic Azad University, Shahreza Branch, Shahreza (Iran); Sadeghi, F. [Chemical Engineering Department, University of Isfahan, Isfahan (Iran); Talaie, M.R.

2009-05-15

Droplet dispersion in a Venturi scrubber with axial liquid injection was investigated both experimentally and theoretically. The main objective of this study was to develop a mathematical model to predict droplet dispersion in a Venturi scrubber with axial liquid injection. The effects of the Peclet number and droplet size distribution on droplet dispersion were studied using the developed model. Sampling of the droplets was carried out, isokinetically, in 16 positions at the end of the throat section. The experimental data were used to find the parameters of the developed model, such as the Peclet number. From the results of this study, it was found that the Peclet number was not constant across the cross section of the scrubber channel. In order to achieve a better agreement between the results of the model and the experimental data, it was required to consider Peclet number variations across the Venturi channel. It was also revealed that the parameter representing the width of the Rosin-Rammler distribution of droplet size could not be considered constant and it was influenced significantly by the operating parameters such as liquid flow rate and gas velocity. (Abstract Copyright [2009], Wiley Periodicals, Inc.)

When VSEPR fails: experimental and theoretical investigations of the behavior of alkaline-earth-metal acetylides.

Science.gov (United States)

Guino-o, Marites A; Alexander, Jacob S; McKee, Michael L; Hope, Håkon; Englich, Ulrich B; Ruhlandt-Senge, Karin

2009-11-09

The synthesis, structural, and spectral characterization as well as a theoretical study of a family of alkaline-earth-metal acetylides provides insights into synthetic access and the structural and bonding characteristics of this group of highly reactive compounds. Based on our earlier communication that reported unusual geometry for a family of triphenylsilyl-substituted alkaline-earth-metal acetylides, we herein present our studies on an expanded family of target derivatives, providing experimental and theoretical data to offer new insights into the intensively debated theme of structural chemistry in heavy alkaline-earth-metal chemistry.

Theoretical investigation of the Fermi surfaces of La2-xSrxCuO4 and YBa2Cu3O7

International Nuclear Information System (INIS)

Antonov, V.N.; Antonov, Vl.N.; Bar'yakhtar, V.G.; Baglyuk, A.I.; Maksimov, E.G.; Nemoshkalenko, V.V.; Perlov, A.Ya.; Savrasov, S.Yu.; Uspenskii, Yu.A.

1989-01-01

A theoretical investigation is made of the shape of the Fermi surface and of the constant-energy surfaces near the Fermi energy of the La 2-x Sr x CuO 4 and YBa 2 Cu 3 O 7 oxides by a self-consistent linear muffin-tin orbital method in the atomic sphere approximation (OMTO-ASA). It is shown that the Fermi surfaces of these compounds are strongly two-dimensional. The Fermi surface of La 2-x Sr x CuO 4 is a corrugated rounded box centered at the point Λ. The Fermi surface of YBa 2 Cu 3 O 7 consists of four sheets: an electron cushion at the point Λ and three nested hole surfaces centered at the point S. The electron cushion and one of the hole surfaces are strongly corrugated along the z direction. The theoretically calculated Fermi surfaces of La 2 CuO 4 and YBa 2 Cu 3 O 7 are compared with the experimental data on electron-positron annihilation

Theoretical and experimental investigation of optical absorption anisotropy in β-Ga2O3.

Science.gov (United States)

Ricci, F; Boschi, F; Baraldi, A; Filippetti, A; Higashiwaki, M; Kuramata, A; Fiorentini, V; Fornari, R

2016-06-08

The question of optical bandgap anisotropy in the monoclinic semiconductor β-Ga2O3 was revisited by combining accurate optical absorption measurements with theoretical analysis, performed using different advanced computation methods. As expected, the bandgap edge of bulk β-Ga2O3 was found to be a function of light polarization and crystal orientation, with the lowest onset occurring at polarization in the ac crystal plane around 4.5-4.6 eV; polarization along b unambiguously shifts the onset up by 0.2 eV. The theoretical analysis clearly indicates that the shift in the b onset is due to a suppression of the transition matrix elements of the three top valence bands at Γ point.

Experimental and theoretical investigation of density and potential fluctuations in the scrape-off layer of ASDEX

Energy Technology Data Exchange (ETDEWEB)

Endler, M; Giannone, L.; Niedermeyer, H; Rudyj, A; Theimer, G [Max-Planck-Institut fuer Plasmaphysik, Garching (Germany)

1994-12-31

Electrostatic fluctuations (i.e. the magnetic field is assumed constant) are candidates for the explanation of the anomalous transport of particles and energy in both tokamaks and stellarators. While most theoretical effort has been directed to an explanation of the anomalous transport in the bulk plasma, it is now widely being realized that the anomalous radial transport in the scrape-off layer, determining the width of the power flow channel at limiter or divertor plates, may be equally important to a future reactor experiment. In the divertor tokamak ASDEX density and potential fluctuations in the scrape-off layer were investigated with high temporal and spatial resolution by Langmuir probes and an H{sub {alpha}} diagnostic. Many results of these measurements were reported and are summarized below. Several of these properties of the fluctuations have also been reported from other experiments. (author) 3 refs., 4 figs.

A theoretical model for investigating the effect of vacuum fluctuations on the electromechanical stability of nanotweezers

Science.gov (United States)

Farrokhabadi, A.; Mokhtari, J.; Koochi, A.; Abadyan, M.

2015-06-01

In this paper, the impact of the Casimir attraction on the electromechanical stability of nanowire-fabricated nanotweezers is investigated using a theoretical continuum mechanics model. The Dirichlet mode is considered and an asymptotic solution, based on path integral approach, is applied to consider the effect of vacuum fluctuations in the model. The Euler-Bernoulli beam theory is employed to derive the nonlinear governing equation of the nanotweezers. The governing equations are solved by three different approaches, i.e. the modified variation iteration method, generalized differential quadrature method and using a lumped parameter model. Various perspectives of the problem, including the comparison with the van der Waals force regime, the variation of instability parameters and effects of geometry are addressed in present paper. The proposed approach is beneficial for the precise determination of the electrostatic response of the nanotweezers in the presence of Casimir force.

Targeting Alzheimer's disease by investigating previously unexplored chemical space surrounding the cholinesterase inhibitor donepezil

CSIR Research Space (South Africa)

Van Greunen, DG

2017-02-01

Full Text Available A series of twenty seven acetylcholinesterase inhibitors, as potential agents for the treatment of Alzheimer's disease, were designed and synthesised based upon previously unexplored chemical space surrounding the molecular skeleton of the drug...

Secondary recurrent miscarriage is associated with previous male birth.

LENUS (Irish Health Repository)

Ooi, Poh Veh

2012-01-31

Secondary recurrent miscarriage (RM) is defined as three or more consecutive pregnancy losses after delivery of a viable infant. Previous reports suggest that a firstborn male child is associated with less favourable subsequent reproductive potential, possibly due to maternal immunisation against male-specific minor histocompatibility antigens. In a retrospective cohort study of 85 cases of secondary RM we aimed to determine if secondary RM was associated with (i) gender of previous child, maternal age, or duration of miscarriage history, and (ii) increased risk of pregnancy complications. Fifty-three women (62.0%; 53\\/85) gave birth to a male child prior to RM compared to 32 (38.0%; 32\\/85) who gave birth to a female child (p=0.002). The majority (91.7%; 78\\/85) had uncomplicated, term deliveries and normal birth weight neonates, with one quarter of the women previously delivered by Caesarean section. All had routine RM investigations and 19.0% (16\\/85) had an abnormal result. Fifty-seven women conceived again and 33.3% (19\\/57) miscarried, but there was no significant difference in failure rates between those with a previous male or female child (13\\/32 vs. 6\\/25, p=0.2). When patients with abnormal results were excluded, or when women with only one previous child were considered, there was still no difference in these rates. A previous male birth may be associated with an increased risk of secondary RM but numbers preclude concluding whether this increases recurrence risk. The suggested association with previous male birth provides a basis for further investigations at a molecular level.

Secondary recurrent miscarriage is associated with previous male birth.

LENUS (Irish Health Repository)

Ooi, Poh Veh

2011-01-01

Secondary recurrent miscarriage (RM) is defined as three or more consecutive pregnancy losses after delivery of a viable infant. Previous reports suggest that a firstborn male child is associated with less favourable subsequent reproductive potential, possibly due to maternal immunisation against male-specific minor histocompatibility antigens. In a retrospective cohort study of 85 cases of secondary RM we aimed to determine if secondary RM was associated with (i) gender of previous child, maternal age, or duration of miscarriage history, and (ii) increased risk of pregnancy complications. Fifty-three women (62.0%; 53\\/85) gave birth to a male child prior to RM compared to 32 (38.0%; 32\\/85) who gave birth to a female child (p=0.002). The majority (91.7%; 78\\/85) had uncomplicated, term deliveries and normal birth weight neonates, with one quarter of the women previously delivered by Caesarean section. All had routine RM investigations and 19.0% (16\\/85) had an abnormal result. Fifty-seven women conceived again and 33.3% (19\\/57) miscarried, but there was no significant difference in failure rates between those with a previous male or female child (13\\/32 vs. 6\\/25, p=0.2). When patients with abnormal results were excluded, or when women with only one previous child were considered, there was still no difference in these rates. A previous male birth may be associated with an increased risk of secondary RM but numbers preclude concluding whether this increases recurrence risk. The suggested association with previous male birth provides a basis for further investigations at a molecular level.

Comments on theoretical foundation of "EM Drive"

Science.gov (United States)

Wu, C.-W.

2018-03-01

The concept of EM Drive has attracted much attention and groups of work have been conducted to prove or verify it, of which the published experimental outcome is criticized in great details while the theoretical foundation has not been discussed. The present essay investigates on the theoretical derivations of the net thrust in the "EM drive" and reveals the self-contradiction arising at the very start, when the law of conservation of momentum was utilized and opposed simultaneously.

Aging of systems: theoretical investigations on system and components time behaviour

International Nuclear Information System (INIS)

Eid, M.; Coudray, R.

1995-01-01

Being a direct indicator of aging, the systems time-dependent failure rates need to be evaluated using qualified methodologies and starting from basic components time-dependent failure data. Basic component time-dependent failure data are not often available. Components failure data used in the paper are issued from some theoretical considerations rather than from field statistical observations. Four academic cases are presented and their results are discussed. Evaluations result in, very often, systems time-dependent failure rates that require understanding and careful interpretation. Kinetic trends of systems and of components may sometimes be different. (authors). 4 figs., 3 tabs., 3 refs., 1 appendix

Experimental and Theoretical Investigations of the Solidification of Eutectic Al-Si Alloy

Science.gov (United States)

Sen, S.; Catalina, A. V.; Rose, M. Franklin (Technical Monitor)

2001-01-01

The eutectic alloys have a wide spectrum of applications due to their good castability and physical and mechanical properties. The interphase spacing resulting during solidification is an important microstructural feature that significantly influences the mechanical behavior of the material. Thus, knowledge of the evolution of the interphase spacing during solidification is necessary in order to properly design the solidification process and optimize the material properties. While the growth of regular eutectics is rather well understood, the irregular eutectics such as Al-Si or Fe-graphite exhibit undercoolings and lamellar spacings much larger than those theoretically predicted. Despite of a considerable amount of experimental and theoretical work a clear understanding of the true mechanism underlying the spacing selection in irregular eutectics is yet to be achieved. A new experimental study of the solidification of the eutectic Al-Si alloy will be reported in this paper. The measured interface undercoolings and lamellar spacing will be compared to those found in the literature in order to get more general information regarding the growth mechanism of irregular eutectics. A modification of the present theory of the eutectic growth is also proposed. The results of the modified mathematical model, accounting for a non-isothermal solid/liquid interface, will be compared to the experimental measurements.

Theoretical analysis of magnetic sensor output voltage

International Nuclear Information System (INIS)

Liu Haishun; Dun Chaochao; Dou Linming; Yang Weiming

2011-01-01

The output voltage is an important parameter to determine the stress state in magnetic stress measurement, the relationship between the output voltage and the difference in the principal stresses was investigated by a comprehensive application of magnetic circuit theory, magnetization theory, stress analysis as well as the law of electromagnetic induction, and a corresponding quantitative equation was derived. It is drawn that the output voltage is proportional to the difference in the principal stresses, and related to the angle between the principal stress and the direction of the sensor. This investigation provides a theoretical basis for the principle stresses measurement by output voltage. - Research highlights: → A comprehensive investigation of magnetic stress signal. → Derived a quantitative equation about output voltage and the principal stresses. → The output voltage is proportional to the difference of the principal stresses. → Provide a theoretical basis for the principle stresses measurement.

Martensitic transformation in Heusler alloys Mn2YIn (Y=Ni, Pd and Pt): Theoretical and experimental investigation

International Nuclear Information System (INIS)

Luo, Hongzhi; Liu, Bohua; Xin, Yuepeng; Jia, Pengzhong; Meng, Fanbin; Liu, Enke; Wang, Wenhong; Wu, Guangheng

2015-01-01

The martensitic transformation and electronic structure of Heusler alloys Mn 2 YIn (Y=Ni, Pd, Pt) have been investigated by both first-principles calculation and experimental investigation. Theoretical calculation reveals that, the energy difference ΔE between the tetragonal martensitic phase and cubic austenitic phase increases with Y varying from Ni to Pt in Mn 2 YIn. Thus a structural transition from cubic to tetragonal is most likely to happen in Heusler alloy Mn 2 PtIn. A single Heusler phase can be obtained in both Mn 2 PtIn and Mn 2 PdIn. A martensitic transformation temperature of 615 K has been identified in Mn 2 PtIn. And in Mn 2 PdIn, the austenitic phase is stable and no martensitic transformation is observed till 5 K. This indicates there may exist a positive relation between ΔE and martensitic transformation temperature. Calculated results show that Mn 2 YIn are all ferrimagnets in both austenitic and martensitic phases. The magnetic properties are mainly determined by the antiparallel aligned Mn spin moments. These findings can help to develop new FSMAs with novel properties. - Highlights: • Positive relation between ΔE and martensitic transformation temperature has been observed. • Heusler alloy Mn 2 PdIn has been synthesized successfully and investigated. • Martensitic transformation in Heusler alloys can be predicted by first -principles calculations

How carryover has an effect on recovery measures related to the area under the curve: theoretical and experimental investigations using cardiovascular parameters.

Science.gov (United States)

Sawada, Yukihiro; Kato, Yuichi

2011-03-01

This study examines cardiovascular recovery from mental stress. Investigating the absence or presence of carryover effect, the effect of the final reactivity observed at the end of stressful task on the successive recovery, was the major objective. A recently advocated recovery measure related to the area under the curve, mean recovery rate (MRR), was investigated, comparing with the two relatives of this type, total carryover (TCO) and literally area under the curve (AUC). At the onset, a detailed theoretical formulation of each measure was carried out, starting from its original definition. It was predicted that MRR, but not TCO or AUC, could be free from the carryover effect. Next, 88 male students underwent a 5-min mental arithmetic during which blood pressure and heart rate were measured. Nearly all the theoretical predictions (i.e., 5/6 for the three recovery measures by two cardiovascular parameters) were supported by experimental data. There was only one exception: for heart rate, there was a proportional relationship even for MRR versus the final reactivity. Vagal rebound in the recovery period was conceived as the main contributor of this contradiction. The implications of these results for the understanding of future directions in recovery studies are discussed.

Theoretical and experimental investigations on the cooling capacity distributions at the stages in the thermally-coupled two-stage Stirling-type pulse tube cryocooler without external precooling

Science.gov (United States)

Tan, Jun; Dang, Haizheng

2017-03-01

The two-stage Stirling-type pulse tube cryocooler (SPTC) has advantages in simultaneously providing the cooling powers at two different temperatures, and the capacity in distributing these cooling capacities between the stages is significant to its practical applications. In this paper, a theoretical model of the thermally-coupled two-stage SPTC without external precooling is established based on the electric circuit analogy with considering real gas effects, and the simulations of both the cooling performances and PV power distribution between stages are conducted. The results indicate that the PV power is inversely proportional to the acoustic impedance of each stage, and the cooling capacity distribution is determined by the cold finger cooling efficiency and the PV power into each stage together. The design methods of the cold fingers to achieve both the desired PV power and the cooling capacity distribution between the stages are summarized. The two-stage SPTC is developed and tested based on the above theoretical investigations, and the experimental results show that it can simultaneously achieve 0.69 W at 30 K and 3.1 W at 85 K with an electric input power of 330 W and a reject temperature of 300 K. The consistency between the simulated and the experimental results is observed and the theoretical investigations are experimentally verified.

A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

International Nuclear Information System (INIS)

Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

2015-01-01

Highlights: • The CN + C 2 H 4 reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C 2 H 3 NC yield. - Abstract: The CN + C 2 H 4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH 2 CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C 2 H 3 NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments

Analysis and control of chaotic behavior in boost converter by ramp compensation based on Lyapunov exponents assignment: theoretical and experimental investigation

International Nuclear Information System (INIS)

Zamani, Najmeh; Ataei, Mohammad; Niroomand, Mehdi

2015-01-01

Highlights: • Applying nonlinear analysis of complex dynamics displayed by current-mode controlled boost converter. • The ramp compensation method is used to control bifurcation and chaos in these converters based on bifurcation diagram and Lyapunov exponents assignment. • A discrete-time iterative nonlinear mapping model has been derived by inserting the ramp compensation parameter in the dynamical equations of the system. • A design methodology for chaos control is provided in this converter based on Lyapunov exponents assignment in desired values theoretically by proper selection of compensator slope. • Practical results are provided to confirm the theoretical analysis and simulations. - Abstract: Nonlinear analysis of complex dynamics displayed by current mode dc–dc converter and idea of Lyapunov exponents assignment by ramp compensator in order to control chaotic behavior is proposed in this article. A discrete-time iterative nonlinear mapping model is derived. The occurrence of the complex behaviors of bifurcation and chaos generated by varying the circuit parameters are investigated through numerical analysis and software implementation of the circuit. Next, in order to control bifurcation and chaos in these converters, the ramp compensation method is used. By inserting the ramp compensation parameter in the dynamical equations of the system, these complex behaviors are examined theoretically and numerically as well. It is proved that through this method, the stable period-one operation of the converter can be extended. By evaluating the Lyapunov exponents (LEs) of the system, the impact of the slope on the location of LEs are determined analytically. This leads to a design methodology for control of chaos in this converter based on LEs assignment in desired values by proper selection of compensator slope. By developing an experimental set up, practical results are obtained to confirm the theoretical analysis and simulations.

Theoretical physics

International Nuclear Information System (INIS)

Laval, G.

1988-01-01

The 1988 progress report of the theoretical Physics Center (Ecole Polytechnique, France), is presented. The research activities are carried out in the fields of the supersymmetry theory, the dynamic systems theory, the statistical mechanics, the plasma physics and the random media. Substantial improvements are obtained on dynamical system investigations. In the field theory, the definition of the Gross-Neveu model is achieved. However the construction of the non-abelian gauge theories and the conformal theories are the main research activities. Concerning Astrophysics, a three-dimensional gravitational code is obtained. The activities of each team, and the list of the published papers, congress communications and thesis are given [fr

An experimental and theoretical investigation of spray characteristics of impinging jets in impact wave regime

Science.gov (United States)

Rodrigues, N. S.; Kulkarni, V.; Gao, J.; Chen, J.; Sojka, P. E.

2015-03-01

The current study focuses on experimentally and theoretically improving the characterization of the drop size and drop velocity for like-on-like doublet impinging jets. The experimental measurements were made using phase Doppler anemometry (PDA) at jet Weber numbers We j corresponding to the impact wave regime of impinging jet atomization. A more suitable dynamic range was used for PDA measurements compared to the literature, resulting in more accurate experimental measurements for drop diameters and velocities. There is some disagreement in the literature regarding the ability of linear stability analysis to accurately predict drop diameters in the impact wave regime. This work seeks to provide some clarity. It was discovered that the assumed uniform jet velocity profile was a contributing factor for deviation between diameter predictions based on models in the literature and experimental measurements. Analytical expressions that depend on parameters based on the assumed jet velocity profile are presented in this work. Predictions based on the parabolic and 1/7th power law turbulent profiles were considered and show better agreement with the experimental measurements compared to predictions based on the previous models. Experimental mean drop velocity measurements were compared with predictions from a force balance analysis, and it was observed that the assumed jet velocity profile also influences the predicted velocities, with the turbulent profile agreeing best with the experimental mean velocity. It is concluded that the assumed jet velocity profile has a predominant effect on drop diameter and velocity predictions.

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

A theoretical and (e,2e) experimental investigation into the complete valence electronic structure of (1.1.1) propellane

Energy Technology Data Exchange (ETDEWEB)

Adcock, W.; Clark, C.I. [Flinders Univ. of South Australia, Bedford Park, SA (Australia); Brunger, M.J.; McCarthy, I.E. [Flinders Univ. of South Australia, Bedford Park, SA (Australia). School of Physical Sciences; Michalewicz, M.T. [CSIRO, Carlton, VIC (Australia). Division of Information Technology; Von Niessen, W. [Technische Univ., Braunschweig (Germany). Institute fur Physikalische and Theoretische Chemie; Weigold, E. [Australian National Univ., Canberra, ACT (Australia). Inst. of Advanced Studies; Winkler, D.A. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Clayton, VIC (Australia). Div. of Chemical Physics

1996-08-01

The first comprehensive electronic structural study of the complete valence shell of [1.1.1] propellane is reported. Binding energy spectra were measured in the energy regime 3.5-46.5 eV over a range of different target electron momentum so that individual orbital momentum profiles could also be determined. These binding energy spectra were collected using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1000 eV, with a coincidence energy resolution of 1.38 eV and a momentum resolution of about 0.1 a.u. The experimental orbital electron momentum profiles are compared with those calculated in the plane wave impulse approximation (PWIA) using both a triple zeta plus polarisation level SCF wavefunction and a further 13 basis sets as calculated using Density Functional Theory (DFT). A critical comparison between the experimental an theoretical momentum distributions (MDs) allows to determine the optimum wavefunction for [1.1.1]propellane. In general, the level of agreement between the experimental and theoretical MDs for the optimum wavefunction for all of the respective valence orbitals was very good. The determination of this wavefunction then allowed to derive the chemically interesting molecular properties of [1.1.1]propellane. These include infrared spectra, bond lengths, bond orders, electron densities and many others. A summary of these results and a comparison of them with the previous results of other workers is presented with the level of agreement typically being good. In particular, the existence of the C1-C3 bridging bond with a bond order of 0.70 was confirmed. 59 refs., 4 tabs., 11 figs.

A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

Science.gov (United States)

Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

2015-03-01

The CN + C2H4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice-Ramsperger-Kassel-Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH2CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C2H3NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

Effect modification, interaction and mediation: an overview of theoretical insights for clinical investigators

Directory of Open Access Journals (Sweden)

Corraini P

2017-06-01

Full Text Available Priscila Corraini,1 Morten Olsen,1 Lars Pedersen,1 Olaf M Dekkers,1,2 Jan P Vandenbroucke1–3 1Department of Clinical Epidemiology, Institute of Clinical Medicine, Aarhus University Hospital, Aarhus, Denmark; 2Leiden University Medical Center, Leiden, the Netherlands; 3Department of Epidemiology and Population Health, London School of Hygiene and Tropical Medicine, London, UK Abstract: We revisited the three interrelated epidemiological concepts of effect modification, interaction and mediation for clinical investigators and examined their applicability when using research databases. The standard methods that are available to assess interaction, effect modification and mediation are explained and exemplified. For each concept, we first give a simple “best-case” example from a randomized controlled trial, followed by a structurally similar example from an observational study using research databases. Our explanation of the examples is based on recent theoretical developments and insights in the context of large health care databases. Terminology is sometimes ambiguous for what constitutes effect modification and interaction. The strong assumptions underlying the assessment of interaction, and particularly mediation, require clinicians and epidemiologists to take extra care when conducting observational studies in the context of health care databases. These strong assumptions may limit the applicability of interaction and mediation assessments, at least until the biases and limitations of these assessments when using large research databases are clarified. Keywords: methods, epidemiology, effect modifiers, stratified analyses, health care administrative claims

Experimental and Theoretical Investigation of the Aromatic-Aromatic Interaction in Isolated Capped Dipeptides

Czech Academy of Sciences Publication Activity Database

Gloaguen, E.; Valdés, H.; Pagliarulo, F.; Pollet, R.; Tardivel, B.; Hobza, Pavel; Piuzzi, F.; Mons, M.

2010-01-01

Roč. 114, č. 9 (2010), s. 2973-2982 ISSN 1089-5639 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : aromatic residues interactions * Ac-Phe-Phe-NH2 dipeptides * Ac-Phe-D-Phe-NH2 dipeptides * correlated ab initio calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.732, year: 2010

Theoretical and experimental studies of the magnetic fields of Rotamak discharge

International Nuclear Information System (INIS)

Kirolous, H.

1986-12-01

In part I of this thesis, the self-generated bi-directional toroidal magnetic field structure which has been observed to exist in previous rotamak discharges is theoretically investigated. A possible explanation for the existence of this self-generated field, which relies on the presence of screening currents in the plasma, is advanced. Experimental studies of the magnetic field structure of a rotamak plasma configuration generated and sustained in a metal discharge vessel by means of a rotating magnetic field are described in part II. The rotating magnetic field was produced by feeding radio frequency (r.f.) currents, dephased by 90 degrees, through two orthogonal coils which were located inside the metal chamber. High power amplifiers were used to supply the r.f. current pulses. The efficiency of the r.f. power transfer to the plasma was maximized by using impedance matching networks. The effect on the rotating magnetic field of eddy currents induced in the conducting vessel has been theoretically and experimentally investigated. Extensive magnetic field measurements have been undertaken on one particular rotamak discharge. Measurements of the penetration of the rotating magnetic field into the plasma were made at various axial positions. The steady magnetic field structure was measured at a matrix of 2640 points and a two dimensional least square polynomial fitting algorithm was used to smooth the measured data. This fitting procedure enabled reliable plots of the poloidal flux and current density contours to be constructed. An attempt has been made to apply MHD equilibrium theory to the observed plasma/field configuration. 23 refs., 99 figs., ills

Impaired insulin-stimulated nonoxidative glucose metabolism in glucose-tolerant women with previous gestational diabetes

DEFF Research Database (Denmark)

Damm, P; Vestergaard, H; Kühl, Carl Erik

1996-01-01

Our purpose was to investigate insulin sensitivity and insulin secretion in women with previous gestational diabetes.......Our purpose was to investigate insulin sensitivity and insulin secretion in women with previous gestational diabetes....

Fire Risk Scoping Study: Investigation of nuclear power plant fire risk, including previously unaddressed issues

International Nuclear Information System (INIS)

Lambright, J.A.; Nowlen, S.P.; Nicolette, V.F.; Bohn, M.P.

1989-01-01

An investigation of nuclear power plant fire risk issues raised as a result of the USNRC sponsored Fire Protection Research Program at Sandia National Laboratories has been performed. The specific objectives of this study were (1) to review and requantify fire risk scenarios from four fire probabilistic risk assessments (PRAs) in light of updated data bases made available as a result of USNRC sponsored Fire Protection Research Program and updated computer fire modeling capabilities, (2) to identify potentially significant fire risk issues that have not been previously addressed in a fire risk context and to quantify the potential impact of those identified fire risk issues where possible, and (3) to review current fire regulations and plant implementation practices for relevance to the identified unaddressed fire risk issues. In performance of the fire risk scenario requantifications several important insights were gained. It was found that utilization of a more extensive operational experience base resulted in both fire occurrence frequencies and fire duration times (i.e., time required for fire suppression) increasing significantly over those assumed in the original works. Additionally, some thermal damage threshold limits assumed in the original works were identified as being nonconservative based on more recent experimental data. Finally, application of the COMPBRN III fire growth model resulted in calculation of considerably longer fire damage times than those calculated in the original works using COMPBRN I. 14 refs., 2 figs., 16 tabs

Staying theoretically sensitive when conducting grounded theory research.

Science.gov (United States)

Reay, Gudrun; Bouchal, Shelley Raffin; A Rankin, James

2016-09-01

Background Grounded theory (GT) is founded on the premise that underlying social patterns can be discovered and conceptualised into theories. The method and need for theoretical sensitivity are best understood in the historical context in which GT was developed. Theoretical sensitivity entails entering the field with no preconceptions, so as to remain open to the data and the emerging theory. Investigators also read literature from other fields to understand various ways to construct theories. Aim To explore the concept of theoretical sensitivity from a classical GT perspective, and discuss the ontological and epistemological foundations of GT. Discussion Difficulties in remaining theoretically sensitive throughout research are discussed and illustrated with examples. Emergence - the idea that theory and substance will emerge from the process of comparing data - and staying open to the data are emphasised. Conclusion Understanding theoretical sensitivity as an underlying guiding principle of GT helps the researcher make sense of important concepts, such as delaying the literature review, emergence and the constant comparative method (simultaneous collection, coding and analysis of data). Implications for practice Theoretical sensitivity and adherence to the GT research method allow researchers to discover theories that can bridge the gap between theory and practice.

Theoretical models for recombination in expanding gas

International Nuclear Information System (INIS)

Avron, Y.; Kahane, S.

1978-09-01

In laser isotope separation of atomic uranium, one is confronted with the theoretical problem of estimating the concentration of thermally ionized uranium atoms. To investigate this problem theoretical models for recombination in an expanding gas and in the absence of local thermal equilibrium have been constructed. The expansion of the gas is described by soluble models of the hydrodynamic equation, and the recombination by rate equations. General results for the freezing effect for the suitable ranges of the gas parameters are obtained. The impossibility of thermal equilibrium in expanding two-component systems is proven

A theoretical investigation of the influence of the surface effect on the ferroelectric property of strained barium titanate film

Science.gov (United States)

Fang, Chao; Liu, Wei Hua

2017-07-01

The influence of the surface effect on the ferroelectric property of strained barium titanate film has been investigated. In this study, based on time-dependent Ginsburg-Landau-Devonshire thermodynamic theory, the surface effects have been simulated by introducing a surface constant, which leads to the strained BaTiO3 film consisting of inner tetragonal core and gradient lattice strain layer. Further, surface effects produce a depolarization field which has a dominant effect on the ferroelectric properties of the films. The spontaneous polarization, dielectric properties and ferroelectric hysteresis loop of BaTiO3 film are calculated under different boundary conditions. Theoretical and experimental results for strained BaTiO3 film are compared and discussed.

A theoretical model for predicting neutron fluxes for cyclic Neutron ...

African Journals Online (AJOL)

A theoretical model has been developed for prediction of thermal neutron fluxes required for cyclic irradiations of a sample to obtain the same activity previously used for the detection of any radionuclide of interest. The model is suitable for radiotracer production or for long-lived neutron activation products where the ...

[Investigations in dynamics of gauge theories in theoretical particle physics

International Nuclear Information System (INIS)

1993-01-01

The major theme of the theoretical physics research conducted under DOE support over the past several years has been within the rubric of the standard model, and concerned the interplay between symmetries and dynamics. The research was thus carried out mostly in the context of gauge field theories, and usually in the presence of chiral fermions. Dynamical symmetry breaking was examined both from the point of view of perturbation theory, as well as from non-perturbative techniques associated with certain characteristic features of specific theories. Among the topics of research were: the implications of abelian and non-abelian anomalies on the spectrum and possible dynamical symmetry breaking in any theory, topological and conformal properties of quantum fields in two and higher dimensions, the breaking of global chiral symmetries by vector-like gauge theories such as QCD, the phenomenological implications of a strongly interacting Higgs sector in the standard model, and the application of soliton ideas to the physics to be explored at the SSC

Theoretical investigation of zero field splitting parameter of Cr{sup 3+} doped diammonium hexaaqua magnesium sulfate

Energy Technology Data Exchange (ETDEWEB)

Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Yadav, Awadhesh Kumar, E-mail: aky.physics@gmail.com

2015-01-01

The zero field splitting parameter D of Cr{sup 3+} doped diammonium hexaaqua magnesium sulfate (DHMS) are calculated with perturbation formula using crystal field (CF) parameters from superposition model. The theoretically calculated ZFS parameters for Cr{sup 3+} in DHMS single crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). The theoretical ZFS parameter D is similar to that from experiment. The energy band positions of optical absorption spectra of Cr{sup 3+} doped DHMS single crystal are calculated with CFA package, which are in good match with experimental values.

Theoretical investigation on structural and electronic properties of PdO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Viswanathan, E.; Sundareswari, M., E-mail: sund-uday@yahoo.co.in, E-mail: sundare65@gmail.com; Jayalakshmi, D. S.; Manjula, M. [Department of Physics, Sathyabama University, Jeppiaar Nagar, OMR, Chennai-600119 (India)

2015-06-24

Theoretical studies on rutile type Palladium Dioxide were carried out with the aim of analyzing structural and electronic properties at ambient condition using the first principle calculation based on density functional theory. Within the framework of density functional theory, we used full potential linearized augmented plane wave method(FP-LAPW) in Wien 2k code. The exchange and correlation effect is treated with generalized gradient approximation (GGA) using the Perdew, Burke and Eruzeroff form. The charge density plots, density of states and band structure are plotted and discussed.

A theoretical investigation of the collective acceleration of cluster ions with accelerated potential waves

International Nuclear Information System (INIS)

Suzuki, Hiroshi; Enjoji, Hiroshi; Kawaguchi, Motoichi; Noritake, Toshiya

1984-01-01

A theoretical treatment of the acceleration of cluster ions for additional heating of fusion plasma using the trapping effect in an accelerated potential wave is described. The conceptual design of the accelerator is the same as that by Enjoji, and the potential wave used is sinusoidal. For simplicity, collisions among cluster ions and the resulting breakups are neglected. The masses of the cluster ions are specified to range from 100 m sub(D) to 1000 m sub(D) (m sub(D): mass of a deuterium atom). Theoretical treatment is carried out only for the injection velocity which coincides with the phase velocity of the applied wave at the entrance of the accelerator. An equation describing the rate for successful acceleration of ions with a certain mass is deduced for the continuous injection of cluster ions. Computation for a typical mass distribution shows that more than 70% of the injected particles are effectively accelerated. (author)

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 investigations of the structures and electronic spectra of 8-hydroxylquinoline derivatives

Science.gov (United States)

Ning, Pan; Ren, Tiegang; Zhang, Yanxin; Zhang, Jinglai

2013-11-01

The spectroscopic properties of 8-hydroxyquinoline derivatives are theoretically investigated by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The target molecules are divided into two groups: group (I): (E)-2-(2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)vinyl)quinolin-8-ol (A), together with corresponding potential reaction products of A with acetic acid, i.e., (E)-2-(2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)vinyl)quinolin-8-yl acetate (AR1), and (E)-2-(2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)vinyl)-8-hydroxyquinolinium (AR2); group (II): (E)-2-(2-(1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)vinyl)quinolin-8-ol (B), as well as potential reaction products of B with acetic acid, i.e., (E)-2-(2-(1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)vinyl)quinolin-8-yl acetate (BR1), and (E)-2-(2-(1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)vinyl)-8-hydroxyquinolinium (BR2). The geometries are optimized by B3LYP and M06 methods. The results indicate that product molecules tend to be effectively planar compared with reactants. Subsequently, UV absorption spectra are simulated through TD-DFT method with PCM model to further confirm the reasonable products of two reactions. AR2 and BR2 are identified as the target molecules through the experimental spectra for the real products. It is worth noting that the maximum absorption wavelengths of compounds AR2 and BR2 present prominent red shift compared the initial reactants A and B, respectively, which should be ascribed to the enhancive planarity of products that mentioned above and the decreased HOMO-LUMO energy gap. Geometric structures and optical properties for corresponding compounds are discussed in detail.

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.

When the Mannequin Dies, Creation and Exploration of a Theoretical Framework Using a Mixed Methods Approach.

Science.gov (United States)

Tripathy, Shreepada; Miller, Karen H; Berkenbosch, John W; McKinley, Tara F; Boland, Kimberly A; Brown, Seth A; Calhoun, Aaron W

2016-06-01

Controversy exists in the simulation community as to the emotional and educational ramifications of mannequin death due to learner action or inaction. No theoretical framework to guide future investigations of learner actions currently exists. The purpose of our study was to generate a model of the learner experience of mannequin death using a mixed methods approach. The study consisted of an initial focus group phase composed of 11 learners who had previously experienced mannequin death due to action or inaction on the part of learners as defined by Leighton (Clin Simul Nurs. 2009;5(2):e59-e62). Transcripts were analyzed using grounded theory to generate a list of relevant themes that were further organized into a theoretical framework. With the use of this framework, a survey was generated and distributed to additional learners who had experienced mannequin death due to action or inaction. Results were analyzed using a mixed methods approach. Forty-one clinicians completed the survey. A correlation was found between the emotional experience of mannequin death and degree of presession anxiety (P framework. Using the previous approach, we created a model of the effect of mannequin death on the educational and psychological state of learners. We offer the final model as a guide to future research regarding the learner experience of mannequin death.

Modern trends in theoretical radiation chemistry development

International Nuclear Information System (INIS)

Kaplan, I.G.

1983-01-01

Most important trends in the development of radiation chemitry theory are considered. Wide use of electronic computers for modeling different stages of radiolysis in conjUnction with advanced precision experimental methods (picosecond pulse radiolysis, acceptor additions method, magnetic method of detecting interstitial active particles) is noted. Information obtained in photochemistry and molecular spectroscopy, including laser photolysis, is in common use in developing the theory. It is noted that data on the processes occurring within less than 10 -12 s time can be obtained now only on the base of theoretical representations about the mechanism of ionizing irradiation interaction with molecular medium. Therefore, special attention in the review is paid to investigation of primary radiolysis processes. Besides investigation of primary medium excitation processes theoretical investigations into the ways of energy degradation, knocked out electrons and their further state are continued. It is noted that a considerable number of papers deal with the nature and behaviour of radiation-induced excess electrons in non-polar solutions and solid matrices. Works on application of diffusion kinetics in radiolysis have been developed in recent years

Theoretical Investigation on the Molecular Structure, Vibrational and NMR Spectra of N, N, 4-Tri chlorobenzenesulfonamide

International Nuclear Information System (INIS)

Cinar, M.

2008-01-01

In the present study, the structural properties of N,N,4-Tri chlorobenzenesulfonamide have been studied extensively using Density Functional Theory (DFT) employing B3LYP exchange correlation. The geometry of the molecule was fully optimized, vibrational spectrum was calculated and fundamental vibrations were assigned based on the scaled theoretical wavenumbers. The 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts of the compound were calculated using the Gauge-Invariant Atomic Orbital (GIAO) method. To investigate the basis set effects, calculations were performed at the 6-31G(d,p), 6-311G(d,p), 6-31++G(d,p) and 6-311++G(d,p) levels. Finally, geometric parameters, vibrational bands and isotropic chemical shifts were compared with available experimental data of compound. The fully optimized geometry of the molecule was found to be consistent with the X-ray crystal structure. The observed and calculated frequencies and chemical shifts were found to be in very good agreement. The computed results appear that the basis set has slight effect on the molecular geometry of N,N,4-Tri chlorobenzenesulfonamide

The mechanism of transition-metal (Cu or Pd)-catalyzed synthesis of benzimidazoles from amidines: theoretical investigation.

Science.gov (United States)

Li, Juan; Gu, Honghong; Wu, Caihong; Du, Lijuan

2014-11-28

In this study, the Cu(OAc)2- and [PdCl2(PhCN)2]-catalyzed syntheses of benzimidazoles from amidines were theoretically investigated using density functional theory calculations. For the Cu-catalyzed system, our calculations supported a four-step-pathway involving C-H activation of an arene with Cu(II) via concerted metalation-deprotonation (CMD), followed by oxidation of the Cu(II) intermediate and deprotonation of the imino group by Cu(III), and finally reductive elimination from Cu(III). In our calculations, the barriers for the CMD step and the oxidation step are the same. The results are different from the ones reported by Fu et al. in which the whole reaction mechanism includes three steps and the CMD step is rate determining. On the basis of the calculation results for the [PdCl2(PhCN)2]-catalyzed system, C-H bond breaking by CMD occurs first, followed by the rate-determining C-N bond formation and N-H deprotonation. Pd(III) species is not involved in the [PdCl2(PhCN)2]-catalyzed syntheses of benzimidazoles from amidines.

Theoretical investigation of flash vaporisation in a screw expander

Science.gov (United States)

Vasuthevan, Hanushan; Brümmer, Andreas

2017-08-01

In the present study flash vaporisation of liquid injection in a twin screw expander for a Trilateral Flash Cycle (TFC) is examined theoretically. The TFC process comprises a pressure increase in the working fluid, followed by heating the liquid close to boiling point. The hot liquid is injected into the working chamber of a screw expander. During this process the pressure of the liquid drops below the saturation pressure, while the temperature of the liquid remains virtually constant. Hence the liquid is superheated and in a metastable state. The liquid jet seeks to achieve a stable state in thermodynamic equilibrium and is therefore partially vaporised. This effect is referred to as flash vaporisation. Accordingly, a two-phase mixture, consisting of vapour and liquid, exists in the working chamber. Thermodynamic simulations were carried out using water as the working fluid for representative screw expander geometry. The simulations presented are performed from two different aspects during the filling process of a screw expander. The first case is the vaporisation of the injected liquid in a state of thermodynamic equilibrium, whereby the two-phase mixture is treated entirely as a compressible and homogeneous gas. The second case considers flashing efficiency. It describes the quantity of flashed vapour and consists of a liquid and vapour domain. Both models are compared and analysed with respect to the operational behaviour of a screw expander.

Experimental and theoretical investigation of mechanical disturbances in epoxy-impregnated superconducting coils

International Nuclear Information System (INIS)

Iwasa, Y.; Bobrov, E.S.; Tsukamoto, O.; Takaghi, T.; Fujita, H.; Massachusetts Inst. of Tech., Cambridge

1985-01-01

The theoretical correlation between shear stress and epoxy resin fracture developed in an earlier paper was verified experimentally using a series of epoxy-impregnated, thin-walled superconducting test coils. In test coils with both ends rigidly clamped, cracks occurred as transport current was increased; during a training sequence the test was terminated by a premature quench. Using acoustic emission and voltage signals, each premature quench was linked directly to a crack occurring near one of the ends. Test coils which had both ends unsupported, giving the winding freedom to expand radially, did not experience epoxy fracture and showed no premature quenches. (author)

Bomb-Pulse Chlorine-36 At The Proposed Yucca Mountain Repository Horizon: An Investigation Of Previous Conflicting Results And Collection Of New Data

International Nuclear Information System (INIS)

J. Cizdziel

2006-01-01

Previous studies by scientists at Los Alamos National Laboratory (LANL) found elevated ratios of chlorine-36 to total chloride ( 36 Cl/Cl) in samples of rock collected from the Exploratory Studies Facility (ESF) and the Enhanced Characterization of the Repository Block (ECRB) at Yucca Mountain as the tunnels were excavated. The data were interpreted as an indication that fluids containing 'bomb-pulse' 36 Cl reached the repository horizon in the ∼50 years since the peak period of above-ground nuclear testing. Moreover, the data support the concept that so-called fast pathways for infiltration not only exist but are active, possibly through a combination of porous media, faults and/or other geologic features. Due to the significance of 36 Cl data to conceptual models of unsaturated zone flow and transport, the United States Geological Survey (USGS) was requested by the Department of Energy (DOE) to design and implement a study to validate the LANL findings. The USGS chose to drill new boreholes at select locations across zones where bomb-pulse ratios had previously been identified. The drill cores were analyzed at Lawrence Livermore National Laboratory (LLNL) for 36 Cl/Cl using both active and passive leaches, with the USGS/LLNL concluding that the active leach extracted too much rock-Cl and the passive leach did not show bomb-pulse ratios. Because consensus was not reached between the USGS/LLNL and LANL on several fundamental points, including the conceptual strategy for sampling, interpretation and use of tritium ( 3 H) data, and the importance and interpretation of blanks, in addition to the presence or absence of bomb-pulse 36 Cl, an evaluation by an independent entity, the University of Nevada, Las Vegas (UNLV), using new samples was initiated. This report is the result of that study. The overall objectives of the UNLV study were to investigate the source or sources of the conflicting results from the previous validation study, and to obtain additional data to

Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

Czech Academy of Sciences Publication Activity Database

Pulido, Maria Angeles; Nachtigall, Petr

2009-01-01

Roč. 11, č. 9 (2009), s. 1447-1458 ISSN 1463-9076 R&D Projects: GA ČR GA203/06/0324; GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : zeolites * deNOx * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.116, year: 2009

Design and theoretical investigation of a digital x-ray detector with large area and high spatial resolution

Science.gov (United States)

Gui, Jianbao; Guo, Jinchuan; Yang, Qinlao; Liu, Xin; Niu, Hanben

2007-05-01

X-ray phase contrast imaging is a promising new technology today, but the requirements of a digital detector with large area, high spatial resolution and high sensitivity bring forward a large challenge to researchers. This paper is related to the design and theoretical investigation of an x-ray direct conversion digital detector based on mercuric iodide photoconductive layer with the latent charge image readout by photoinduced discharge (PID). Mercuric iodide has been verified having a good imaging performance (high sensitivity, low dark current, low voltage operation and good lag characteristics) compared with the other competitive materials (α-Se,PbI II,CdTe,CdZnTe) and can be easily deposited on large substrates in the manner of polycrystalline. By use of line scanning laser beam and parallel multi-electrode readout make the system have high spatial resolution and fast readout speed suitable for instant general radiography and even rapid sequence radiography.

Theoretical investigation on the steady-state natural circulation characteristics of a new type of pressurized water reactor

International Nuclear Information System (INIS)

Gou Junli; Qiu Suizheng; Su Guanghui; Jia Dounan

2006-01-01

This article presents a theoretical investigation on the steady-state natural circulation characteristics of a new type of pressurized water reactor. Through numerically solving the one-dimensional steady-state single-phase conservative equations for the primary circuit and the steady-state two-phase drift-flux conservative equations for the secondary side of the steam generator, the natural circulation characteristics were studied. On the basis of the preliminary calculation analysis, it was found that natural circulation mass flow rate was proportional to the exponential function of the power and that the value of the exponent is related to the operating conditions of the secondary side of the steam generator. The higher the outlet pressure of the secondary side of the steam generator, the higher the primary natural circulation mass flow rate. The larger height difference between the core center and the steam generator center is favorable for the heat removal capacity of the natural circulation. (authors)

Final Report Theoretical Studies of Surface Reactions on Metals and Electronic Materials

Energy Technology Data Exchange (ETDEWEB)

Jerry L. Whitten

2012-04-23

This proposal describes the proposed renewal of a theoretical research program on the structure and reactivity of molecules adsorbed on transition metal surfaces. A new direction of the work extends investigations to interfaces between solid surfaces, adsorbates and aqueous solutions and includes fundamental work on photoinduced electron transport into chemisorbed species and into solution. The goal is to discover practical ways to reduce water to hydrogen and oxygen using radiation comparable to that available in the solar spectrum. The work relates to two broad subject areas: photocatalytic processes and production of hydrogen from water. The objective is to obtain high quality solutions of the electronic structure of adsorbate-metal-surface-solution systems so as to allow activation barriers to be calculated and reaction mechanisms to be determined. An ab initio embedding formalism provides a route to the required accuracy. New theoretical methods developed during the previous grant period will be implemented in order to solve the large systems involved in this work. Included is the formulation of a correlation operator that is used to treat localized electron distributions such as ionic or regionally localized distributions. The correlation operator which is expressed as a two-particle projector is used in conjunction with configuration interaction.

Almost Free Modules Set-Theoretic Methods

CERN Document Server

Eklof, PC

1990-01-01

This is an extended treatment of the set-theoretic techniques which have transformed the study of abelian group and module theory over the last 15 years. Part of the book is new work which does not appear elsewhere in any form. In addition, a large body of material which has appeared previously (in scattered and sometimes inaccessible journal articles) has been extensively reworked and in many cases given new and improved proofs. The set theory required is carefully developed with algebraists in mind, and the independence results are derived from explicitly stated axioms. The book contains exe

Theoretical Investigation of Dynamic Properties of Magnetic Molecule Systems as Probed by NMR and Pulsed Fields Experiments

Energy Technology Data Exchange (ETDEWEB)

Rousochatzakis, Ioannis [Iowa State Univ., Ames, IA (United States)

2005-12-17

The field of molecular magnetism[l-6] has become a subject of intense theoretical and experimental interest and has rapidly evolved during the last years. This inter-disciplinary field concerns magnetic systems at the molecular or "nanoscopic" level, whose realization has become feasible due to recent advances in the field of chemical synthesis. The present theoretical work provides a first step towards exploiting the possibilities that are offered by probing magnetic molecules using external magnetic fields with high sweep rates. These probes, apart for providing information specific to magnetic molecules, offer the possibility of conducting a detailed study of the relaxational behavior of interacting spin systems as a result of their coupling with a "heat bath" and in particular the excitations of the host lattice. Development of a broad theoretical framework for dealing with relaxational phenomena induced by dynamical magnetic fields is indeed a worthy goal.

Theoretical investigation of the Fermi surface of La2-xSrxCuO4 and YBa2Cu3O7

International Nuclear Information System (INIS)

Antonov, V.N.; Antonov, V.N.; Bar'yakhtar, V.G.

1989-01-01

The theoretical investigation of both the Fermi surface (FS) form and isoenergetic surfaces near the Fermi energy of La 2-x Sr x CuO 4 and YBa 2 Cu 3 O 7 is carried out by selfconsistent LMTO/method in an atomic sphere approximation. The FS of these compounds is established to have an essential two-dimensional character. The FS La 2 CuO 4 is a corrugated rounded box centered in Γ point. The FS YBa 2 Cu 3 O 7 consists of four plates: an electron ''cushion'' in Γ point and three embeded hole surfaces centered in S point. In this case the ''cushion'' and one of the hole surfaces are vigorously corrugated along the z-direction. A comparison between both the FS calculated theoretically of La 2 CuO 4 and YBa 2 Cu 3 O 7 and experimental data on electron-positron annihilation is carried out. The electron-rate maps and numerical results of various characteristics, i.e., plate areas, mean rates, mean squares of the rates, partial densities of states for each plate of the FS YBa 2 Cu 3 O 7 are given

(First) numerical and theoretical investigation for wind turbines

Energy Technology Data Exchange (ETDEWEB)

Schaffarczyk, A.P. [Fachhochschule Kiel, Mechanical Engineering Dept., Lab. for Numerical Mechanics, Kiel (Germany)

1997-12-31

CFD for the overall aerodynamics and specially the power predictions is investigated with the commercial CFD-Code CFX applied to the ARA48-Blade designed by Aerodyn GmbH, Rendsburg, Germany. Also a remark on the possibility for improving the power-extraction is included. (au)

First-Year Biology Students' Understandings of Meiosis: An Investigation Using a Structural Theoretical Framework

Science.gov (United States)

Quinn, Frances; Pegg, John; Panizzon, Debra

2009-01-01

Meiosis is a biological concept that is both complex and important for students to learn. This study aims to explore first-year biology students' explanations of the process of meiosis, using an explicit theoretical framework provided by the Structure of the Observed Learning Outcome (SOLO) model. The research was based on responses of 334…

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 Theoretical Investigation of the Magnetic Field Effect on a Liquid Sodium Flow

International Nuclear Information System (INIS)

Kim, Hee Reyoung; Kim, Jong Man; Cha, Jae Eun; Choi, Jong Hyun; Nam, Ho Yoon

2005-01-01

The liquid sodium coolant is used for LMR such as KALIMER and magnetic field is generated in the electromagnetic pump or flowmeter. The magnetic field takes an effect on the electrically conducting metal flow by the generation of the electromagnetic pressure drop. Therefore, in the present study, the theoretical calculation is carried out for an effect from the external magnetic field and the magnetic field is firstly measured over the electromagnet system manufactured for the magnetohydrodynamic experiments

Theoretical and Conceptual Frameworks Used in Research on Family-School Partnerships

Science.gov (United States)

Yamauchi, Lois A.; Ponte, Eva; Ratliffe, Katherine T.; Traynor, Kevin

2017-01-01

This study investigated the theoretical frameworks used to frame research on family-school partnerships over a five-year period. Although many researchers have described their theoretical approaches, little has been written about the diversity of frameworks used and how they are applied. Coders analyzed 215 journal articles published from 2007 to…

Theoretical development of atomic structure: Past, present and future

International Nuclear Information System (INIS)

Tiwary, S.N.

1994-11-01

Theoretical development of atomic structure is briefly discussed. The role of correlation, relativity, quantum electrodynamic (QED), finite nuclear size (FNS) and parity nonconservation (PNC) in high precision theoretical investigation of properties of atomic and ionic systems is demonstrated. At present, we do not have a comprehensive and practical atomic structure theory which accounts all these physical effects on an equal footing. Suggestions are made for future directions. (author). 108 refs, 5 figs, 9 tabs

Experimental and Theoretical Investigation of Impinging Jet Ventilation at Different Cross Sectional Area of Supply Air Duct

Directory of Open Access Journals (Sweden)

Ala'a Abbas Mahdi

2018-03-01

Full Text Available  An experimental and computational analysis of temperature and velocity distribution in an office room have been studied. Office room of dimensions (3m x 1.75m x 3m with two cross sectional types of supply air duct in the experimental part and three different cross sectional types of supply air duct in the theoretical part is usual as a tested model. The RNG k-  turbulence model was employed to solve the governing equations numerically and validated by comparing the numerical results with experimental data. The impinging jet concept has been proposed as a new ventilation strategy for use in office and industrial buildings. The present work focuses on evaluating the performance of a new impinging jet ventilation. In a theoretical study three types of supply air duct are adopted which are square supply air duct (Type-I, semi-elliptic supply air duct (Type-II and rectangle supply air duct (Type-III for two cases of air outlet terminal height from room foot level, 0.14h (case-I & 0.1h (case-II. The third type (rectangle duct gives lowest effective and discomfort conditions when compared with the other two types. This study investigated a number of factors influencing draught discomfort and temperature stratification in an office environment equipped with impinging jet ventilation IJV. The factors considered to be: shape of the air supply device, supply airflow rate and supply air temperature. Acceptable Air Distribution Performance Index (ADPI, effective temperature, and ventilation efficiency obtained that the square cross sectional area of supply air duct at 0.1h (case-II height from foot level gives more acceptable indoor air quality and human thermal comfort when compared with the other types. Also, this type gives good air distribution system not only promotes a comfortable and healthy environment for occupants, but also contributes to energy conservation.

Experimental and theoretical investigations on condensation heat transfer at very low pressure to improve power plant efficiency

International Nuclear Information System (INIS)

Berrichon, J.D.; Louahlia-Gualous, H.; Bandelier, Ph.; Bariteau, N.

2014-01-01

Highlights: • Theoretical model for condensation heat transfer at very low pressure is developed using only one iterative loop. • Experimental results on steam and air steam condensation heat transfer at very low pressure are presented. • The developed model gives the good predictions for local condensation heat transfer at low pressure. • A maximal deterioration of 50% in condensation heat transfer is obtained at low pressure for air fraction of 4%. • A new correlation including effect of a wavy film surface for steam condensation at low pressure is suggested. - Abstract: This paper presents experimental investigation on the influence of very low pressure on local and average condensation heat transfer in a vertical tube. Furthermore, this paper develops an analytical study for film condensation heat transfer coefficient in the presence of non-condensable gas inside a vertical tube. The condensate film thickness is calculated for each location in a tube using mass and heat transfer analogy. The effects of interfacial shear stress and waves on condensate film surface are included in the model. The comparative studies show that the present model well predicts the experimental data of Khun et al. [1]for local condensation of steam air mixture at high pressure. Different correlations defined for condensation heat transfer are evaluated. It is found that the correlations of Cavallini and Zecchin [2] and Shah [3] are the closest to the calculated steam condensation local heat transfer coefficient. The model gives a satisfactory accuracy with the experimental results for condensation heat transfer at very low pressure. The mean deviation between the predictions of the theoretical model with the measurements for pure saturated vapor is 12%. Experimental data show that the increase of air fraction to 4% deteriorates condensation heat transfer at low pressure up to 50%

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 isotopic fractionation between structural boron in carbonates and aqueous boric acid and borate ion

Science.gov (United States)

Balan, Etienne; Noireaux, Johanna; Mavromatis, Vasileios; Saldi, Giuseppe D.; Montouillout, Valérie; Blanchard, Marc; Pietrucci, Fabio; Gervais, Christel; Rustad, James R.; Schott, Jacques; Gaillardet, Jérôme

2018-02-01

The 11B/10B ratio in calcite and aragonite is an important proxy of oceanic water pH. However, the physico-chemical mechanisms underpinning this approach are still poorly known. In the present study, we theoretically determine the equilibrium isotopic fractionation properties of structural boron species in calcium carbonates, BO33-, BO2(OH)2- and B(OH)4- anions substituted for carbonate groups, as well as those of B(OH)4- and B(OH)3 species in vacuum. Significant variability of equilibrium isotopic fractionation properties is observed among these structural species which is related to their contrasted coordination state, Bsbnd O bond lengths and atomic-scale environment. The isotopic composition of structural boron does not only depend on its coordination number but also on its medium range environment, i.e. farther than its first coordination shell. The isotopic fractionation between aqueous species and their counterparts in vacuum are assessed using previous investigations based on similar quantum-mechanical modeling approaches. At 300 K, the equilibrium isotope composition of structural trigonal species is 7-15‰ lighter than that of aqueous boric acid molecules, whereas substituted tetrahedral borate ions are heavier than their aqueous counterparts by 10-13‰. Although significant uncertainties are known to affect the theoretical prediction of fractionation factors between solids and solutions, the usually assumed lack of isotopic fractionation during borate incorporation in carbonates is challenged by these theoretical results. The present theoretical equilibrium fractionation factors between structural boron and aqueous species differ from those inferred from experiments which may indicate that isotopic equilibrium, unlike chemical equilibrium, was not reached in most experiments. Further research into the isotopic fractionation processes at the interface between calcium carbonates and aqueous solution as well as long duration experiments aimed at

What Is the Correct Answer about The Dress' Colors? Investigating the Relation between Optimism, Previous Experience, and Answerability.

Science.gov (United States)

Karlsson, Bodil S A; Allwood, Carl Martin

2016-01-01

The Dress photograph, first displayed on the internet in 2015, revealed stunning individual differences in color perception. The aim of this study was to investigate if lay-persons believed that the question about The Dress colors was answerable. Past research has found that optimism is related to judgments of how answerable knowledge questions with controversial answers are (Karlsson et al., 2016). Furthermore, familiarity with a question can create a feeling of knowing the answer (Reder and Ritter, 1992). Building on these findings, 186 participants saw the photo of The Dress and were asked about the correct answer to the question about The Dress' colors (" blue and black," "white and gold," "other, namely…," or "there is no correct answer" ). Choice of the alternative "there is no correct answer" was interpreted as believing the question was not answerable. This answer was chosen more often by optimists and by people who reported they had not seen The Dress before. We also found that among participants who had seen The Dress photo before, 19%, perceived The Dress as "white and gold" but believed that the correct answer was "blue and black ." This, in analogy to previous findings about non-believed memories (Scoboria and Pascal, 2016), shows that people sometimes do not believe the colors they have perceived are correct. Our results suggest that individual differences related to optimism and previous experience may contribute to if the judgment of the individual perception of a photograph is enough to serve as a decision basis for valid conclusions about colors. Further research about color judgments under ambiguous circumstances could benefit from separating individual perceptual experience from beliefs about the correct answer to the color question. Including the option "there is no correct answer " may also be beneficial.

Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries.

Science.gov (United States)

Razavi, Razieh; Abrishamifar, Seyyed Milad; Rajaei, Gholamreza Ebrahimzadeh; Kahkha, Mohammad Reza Rezaei; Najafi, Meysam

2018-02-21

The applicability of C 44 , B 22 N 22 , Ge 44 , and Al 22 P 22 nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al 22 P 22 would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al 21 P 22 with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery. Graphical abstract The results of a theoretical investigation indicated that Al 22 P 22 is a better candidate for a high-performance anode material in metal-ion batteries than Ge 44 is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom.

Experimental and theoretical analysis of cracking in drying soils

OpenAIRE

Lakshmikantha, M.R.

2009-01-01

The thesis focuses on the experimental and theoretical aspects of the process of cracking in drying soils. The results and conclusions were drawn from an exhaustive experimental campaign characterised by innovative multidisciplinary aspects incorporating Fracture Mechanics and classical Soil mechanics, aided with image analysis techniques. A detailed study of the previous works on the topic showed the absence of large scale fully monitored laboratory tests, while the existing studies were per...

Magnetic anisotropy of dysprosium(III) in a low-symmetry environment: a theoretical and experimental investigation.

Science.gov (United States)

Bernot, Kevin; Luzon, Javier; Bogani, Lapo; Etienne, Mael; Sangregorio, Claudio; Shanmugam, Muralidharan; Caneschi, Andrea; Sessoli, Roberta; Gatteschi, Dante

2009-04-22

A mixed theoretical and experimental approach was used to determine the local magnetic anisotropy of the dysprosium(III) ion in a low-symmetry environment. The susceptibility tensor of the monomeric species having the formula [Dy(hfac)(3)(NIT-C(6)H(4)-OEt)(2)], which contains nitronyl nitroxide (NIT-R) radicals, was determined at various temperatures through angle-resolved magnetometry. These results are in agreement with ab initio calculations performed using the complete active space self-consistent field (CASSCF) method, validating the predictive power of this theoretical approach for complex systems containing rare-earth ions, even in low-symmetry environments. Susceptibility measurements performed with the applied field along the easy axis eventually permitted a detailed analysis of the temperature and field dependence of the magnetization, providing evidence that the Dy ion transmits an antiferromagnetic interaction between radicals but that the Dy-radical interaction is ferromagnetic.

Exploring Environmental Factors in Nursing Workplaces That Promote Psychological Resilience: Constructing a Unified Theoretical Model

OpenAIRE

Cusack, Lynette; Smith, Morgan; Hegney, Desley; Rees, Clare S.; Breen, Lauren J.; Witt, Regina R.; Rogers, Cath; Williams, Allison; Cross, Wendy; Cheung, Kin

2016-01-01

Building nurses' resilience to complex and stressful practice environments is necessary to keep skilled nurses in the workplace and ensuring safe patient care. A unified theoretical framework titled Health Services Workplace Environmental Resilience Model (HSWERM), is presented to explain the environmental factors in the workplace that promote nurses' resilience. The framework builds on a previously-published theoretical model of individual resilience, which identified the key constructs of p...

Present status of the theoretical relativistic plasma SHF electronics

International Nuclear Information System (INIS)

Kuzelev, M.V.; Rukhadze, A.A.

2000-01-01

Paper presents a review of theoretical investigations into powerful sources of SHF waves grounded on the forced emission of relativistic electron beams in plasma wave guides and resonator. Emission sources operating under amplification of a certain inlet signal and under generation mode were studied. Two mechanisms of forced emission: resonance Cherenkov radiation of relativistic electron beams in plasma and nonresonance Pierce emission resulting from evolution of high-frequency Pierce instability, were studied. Paper discusses theoretical problems only, all evaluations and calculations are made for the parameters of the exact experiments, the theoretical results are compared with the available experimental data. Factors affecting formation of spectrum of waves excited by relativistic electron beam in plasma systems are discussed [ru

Research Note Effects of previous cultivation on regeneration of ...

African Journals Online (AJOL)

We investigated the effects of previous cultivation on regeneration potential under miombo woodlands in a resettlement area, a spatial product of Zimbabwe's land reforms. We predicted that cultivation would affect population structure, regeneration, recruitment and potential grazing capacity of rangelands. Plant attributes ...

Theoretical prediction of thermal conductivity for thermal protection systems

International Nuclear Information System (INIS)

Gori, F.; Corasaniti, S.; Worek, W.M.; Minkowycz, W.J.

2012-01-01

The present work is aimed to evaluate the effective thermal conductivity of an ablative composite material in the state of virgin material and in three paths of degradation. The composite material is undergoing ablation with formation of void pores or char and void pores. The one dimensional effective thermal conductivity is evaluated theoretically by the solution of heat conduction under two assumptions, i.e. parallel isotherms and parallel heat fluxes. The paper presents the theoretical model applied to an elementary cubic cell of the composite material which is made of two crossed fibres and a matrix. A numerical simulation is carried out to compare the numerical results with the theoretical ones for different values of the filler volume fraction. - Highlights: ► Theoretical models of the thermal conductivity of an ablative composite. ► Composite material is made of two crossed fibres and a matrix. ► Three mechanisms of degradation are investigated. ► One dimensional thermal conductivity is evaluated by the heat conduction equation. ► Numerical simulations to be compared with the theoretical models.

Theoretical and spectroscopic investigation of the oxidation and degradation of protocatechuic acid

International Nuclear Information System (INIS)

Hatzipanayioti, Despina; Karaliota, Alexandra; Kamariotaki, Mary; Aletras, Vasilios; Petropouleas, Panayiotis

2006-01-01

In this work, we report a combined experimental and theoretical study on molecular structure and spectroscopic properties of the most stable conformers of PCA. 1 H, 13 C NMR and 2D COSY NMR, ESR, IR and electronic spectroscopies were coupled with DFT theoretical calculations performed at the B3LYP/6-31G** level. The calculated geometrical parameters for the neutral protocatechuic acid PCA-H 3 , its anions, its oxidized forms and the peroxo-derivative [PCA-H-O 2 ] 2- are in line with the experimental data. The neutral catecholate is the most stable form of PCA-H 3 whilst the dianion [PCA-H] 2- presents higher energy. This anion is (experimentally) stable only under argon, reacting with dioxygen, in the presence of air. The semiquinone [PCA-H-sq(3)] - is very close in energy from [PCA-H-sq(4)] - form and an equilibrium between these two oxidized radical forms might be expected. The energetically advantageous pathway for preparation of the symmetrically delocalized [PCA-sq] 2- is to oxidize the [PCA] 3- . The occurrence of this radical dianion form was justified experimentally by ESR, IR, UV-vis and NMR spectra. The structural calculations for [PCA-H-O 2 ] 2- indicate that C 3 (and to a lesser extent C1) may undergo a nucleophilic attack from the 'co-ordinated' peroxo-group. The conditions for the non-enzymatic degradation of PCA have been established and some new products are observed: ionization of PCA-H 3 , the presence of O 2 and aprotic solvents provide the semiquinone-superoxo adduct which is then degraded to lactones, while in protic solvents, addition of H 2 O 2 and the presence of air, are essential, providing aliphatic degradation products

Energy levels and quantum states of [Leu]enkephalin conformations based on theoretical and experimental investigations

DEFF Research Database (Denmark)

Abdali, Salim; Jensen, Morten Østergaard; Bohr, Henrik

2003-01-01

This paper describes a theoretical and experimental study of [Leu]enkephalin conformations with respect to the quantum estates of the atomic structure of the peptide. Results from vibrational absorption measurements and quantum calculations are used to outline a quantum picture and to assign vibr...

Role of magnesium in ZnS structure: Experimental and theoretical investigation

Directory of Open Access Journals (Sweden)

M. Y. Shahid

2016-02-01

Full Text Available Wide band gap semiconductor materials are extending significant applications in electronics and optoelectronics industry. They are showing continued advancement in ultraviolet to infrared LEDs and laser diodes. Likewise the band gap tunability of ZnS with intentional impurities such as Mg and Mn are found useful for optoelectronic devices. Information from literature indicates slight blue shift in the band gap energy of ZnS by Mg doping but nevertheless, we report a reasonable red shift (3.48 eV/356 nm to 2.58 eV/480 nm in ZnS band gap energy in Mg-ZnS structure. Theoretical model based on first principle theory using local density approximation revealed consistent results on Mg-ZnS structure. Similarly, structural, morphological, optical and electrical properties of the as grown Mg-ZnS were studied by XRD, SEM, FTIR, EDS, UV-Vis Spectrophotometer and Hall measurement techniques.

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

Theoretical Perspectives of Enterprise Architecture for Technological Transformation

DEFF Research Database (Denmark)

Tambo, Torben

2017-01-01

The purpose of this article is to investigate the completeness of the theoretical foundations of Enterprise Architecture (EA) by reviewing four selected disciplines from Management of Technology (MOT). Often theory on EA is based on prior EA contributions or more distant contributions such as ser......The purpose of this article is to investigate the completeness of the theoretical foundations of Enterprise Architecture (EA) by reviewing four selected disciplines from Management of Technology (MOT). Often theory on EA is based on prior EA contributions or more distant contributions...... such as service science, semiotics, psycho-social constructs, business process analytics, and systems science. It is here argued that other theories might be more supportive to EA. The current article is based on a review of the MOT literature and a subsequent literature review within each of the four specialized...

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 investigation of heat balance in direct injection (DI) diesel engines for neat diesel fuel and gasoline fumigation

International Nuclear Information System (INIS)

Durgun, O.; Sahin, Z.

2009-01-01

The main purpose of the presented study is to evaluate energy balance theoretically in direct injection (DI) diesel engines at different conditions. To analyze energy balance, a zero-dimensional multi-zone thermodynamic model has been developed and used. In this thermodynamic model, zero-dimensional intake and exhaust approximations given by Durgun, zero-dimensional compression and expansion model given by Heywood and quasi-dimensional phenomenological combustion model developed by Shahed and then improved Ottikkutti have been used and developed with new approximations and assumptions. By using the developed model, complete diesel engine cycle, engine performance parameters and exhaust emissions can be determined easily. Also, by using this model energy balance can be analyzed for neat diesel fuel and for light fuel fumigation easily. In the presented study, heat balance has been investigated theoretically for three different engines and various numerical applications have been conducted. In the numerical applications two different turbocharged DI diesel engines and a naturally aspirated DI diesel engine have been used. From these numerical applications, it is determined that, what portion of available fuel energy is converted to useful work, what amount of fuel energy is lost by exhaust gases or lost by heat transfer. In addition, heat balance has been analyzed for gasoline fumigation and some numerical results have been given. Brake effective power and brake specific fuel consumption increase and brake effective efficiency decreases for gasoline fumigation for turbocharged diesel engines used in numerical applications. Combustion duration increases with increasing fumigation ratio and thus heat transfer to the walls increases. Because exhaust temperature increases, exhaust losses also increases for fumigation case

Theoretical investigation of site-specific characteristics of CO adsorption complexes in the Li+-FER zeolite

Czech Academy of Sciences Publication Activity Database

Nachtigall, Petr; Bulánek, R.

2006-01-01

Roč. 307, č. 1 (2006), s. 118-127 ISSN 0926-860X R&D Projects: GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption * spectroscopy * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.630, year: 2006

First-principles investigations on the electronic structures of U{sub 3}Si{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Wang, Tong [College of Information & Communication, Harbin Engineering University, Harbin, 150001 (China); Qiu, Nianxiang [Engineering Laboratory of Specialty Fibers and Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, 315201 (China); Wen, Xiaodong [State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, P.O. Box 165, Taiyuan, Shanxi, 030001 (China); Synfuels China, 100195 (China); Tian, Yonghui [College of Life Science, Sichuan University, Chengdu, Sichuan, 610064 (China); He, Jian [Center for Translational Medicine, Department of Biotechnology, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning, 116023 (China); Luo, Kan; Zha, Xianhu; Zhou, Yuhong; Huang, Qing; Lang, Jiajian [Engineering Laboratory of Specialty Fibers and Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, 315201 (China); Du, Shiyu, E-mail: dushiyu@nimte.ac.cn [Engineering Laboratory of Specialty Fibers and Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, 315201 (China)

2016-02-15

U{sub 3}Si{sub 2} has been widely utilized as a high-power uranium fuel for research reactors due to its high density of uranium. However, theoretical investigations on this material are still scarce up to now. For this reason, the computational study via density functional theory (DFT) is performed on the U{sub 3}Si{sub 2} compound in this work. The properties of U{sub 3}Si{sub 2}, such as stable crystalline structures, density of states, charge distributions, formation energy of defects, as well as the mechanical properties are explored. The calculation results show that the U{sub 3}Si{sub 2} material is metallic and brittle, which is in good agreement with the previous experimental observations. The formation energy of uranium vacancy defect is predicted to be the lowest, similar with that of UN. The theoretical investigation of this work is expected to provide new insight of uranium silicide fuels.

Transport simulations TFTR: Theoretically-based transport models and current scaling

International Nuclear Information System (INIS)

Redi, M.H.; Cummings, J.C.; Bush, C.E.; Fredrickson, E.; Grek, B.; Hahm, T.S.; Hill, K.W.; Johnson, D.W.; Mansfield, D.K.; Park, H.; Scott, S.D.; Stratton, B.C.; Synakowski, E.J.; Tang, W.M.; Taylor, G.

1991-12-01

In order to study the microscopic physics underlying observed L-mode current scaling, 1-1/2-d BALDUR has been used to simulate density and temperature profiles for high and low current, neutral beam heated discharges on TFTR with several semi-empirical, theoretically-based models previously compared for TFTR, including several versions of trapped electron drift wave driven transport. Experiments at TFTR, JET and D3-D show that I p scaling of τ E does not arise from edge modes as previously thought, and is most likely to arise from nonlocal processes or from the I p -dependence of local plasma core transport. Consistent with this, it is found that strong current scaling does not arise from any of several edge models of resistive ballooning. Simulations with the profile consistent drift wave model and with a new model for toroidal collisionless trapped electron mode core transport in a multimode formalism, lead to strong current scaling of τ E for the L-mode cases on TFTR. None of the theoretically-based models succeeded in simulating the measured temperature and density profiles for both high and low current experiments

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

Investigation of Thin Layered Cobalt Oxide Nano-Islands on Gold

Science.gov (United States)

Bajdich, Michal; Walton, Alex S.; Fester, Jakob; Arman, Mohammad A.; Osiecki, Jacek; Knudsen, Jan; Vojvodic, Aleksandra; Lauritsen, Jeppe V.

2015-03-01

Layered cobalt oxides have been shown to be highly active catalysts for the oxygen evolution reaction (OER), but the synergistic effect of contact with gold is yet to be fully understood. The synthesis of three distinct types of thin-layered cobalt oxide nano-islands supported on a single crystal gold (111) substrate is confirmed by combination of STM and XAS methods. In this work, we present DFT+U theoretical investigation of above nano-islands using several previously known structural models. Our calculations confirm stability of two low-oxygen pressure phases: (a) rock-salt Co-O bilayer and (b) wurtzite Co-O quadlayer and single high-oxygen pressure phase: (c) O-Co-O trilayer. The optimized geometries agree with STM structures and calculated oxidation states confirm the conversion from Co2+ to Co3+ found experimentally in XAS. The O-Co-O trilayer islands have the structure of a single layer of CoOOH proposed to be the true active phase for OER catalyst. For that reason, the effect of water on the Pourbaix stabilities of basal planes and edge sites is fully investigated. Lastly, we also present the corresponding OER theoretical overpotentials.

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

Combined volumetric, infrared spectroscopic and theoretical investigation of CO(2) adsorption on Na-A zeolite

Czech Academy of Sciences Publication Activity Database

Zukal, Arnošt; Areán, C. O.; Delgado, M. R.; Nachtigall, P.; Pulido, A.; Mayerová, Jana; Čejka, Jiří

2011-01-01

Roč. 146, 1-3 (2011), s. 97-105 ISSN 1387-1811 R&D Projects: GA ČR GA203/08/0604 Institutional research plan: CEZ:AV0Z40400503 Keywords : Na-A-zeolite * carbon dioxide * adsorption Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.285, year: 2011

Theoretical and numerical investigations into the SPRT method for anomaly detection

International Nuclear Information System (INIS)

Schoonewelle, H.; Hagen, T.H.J.J. van der; Hoogenboom, J.E.

1995-01-01

The sequential probability ratio test developed by Wald is a powerful method of testing an alternative hypothesis against a null hypothesis. This makes the method applicable for anomaly detection. In this paper the method is used to detect a change of the standard deviation of a Gaussian distributed white noise signal. The false alarm probability, the alarm failure probability and the average time to alarm of the method, which are important parameters for anomaly detection, are determined by simulation and compared with theoretical results. Each of the three parameters is presented in dependence of the other two and the ratio of the standard deviation of the anomalous signal and that of the normal signal. Results show that the method is very well suited for anomaly detection. It can detect for example a 50% change in standard deviation within 1 second with a false alarm and alarm failure rate of less than once per month. (author)

Theoretical and numerical investigations into the SPRT method for anomaly detection

Energy Technology Data Exchange (ETDEWEB)

Schoonewelle, H.; Hagen, T.H.J.J. van der; Hoogenboom, J.E. [Interuniversitair Reactor Inst., Delft (Netherlands)

1995-11-01

The sequential probability ratio test developed by Wald is a powerful method of testing an alternative hypothesis against a null hypothesis. This makes the method applicable for anomaly detection. In this paper the method is used to detect a change of the standard deviation of a Gaussian distributed white noise signal. The false alarm probability, the alarm failure probability and the average time to alarm of the method, which are important parameters for anomaly detection, are determined by simulation and compared with theoretical results. Each of the three parameters is presented in dependence of the other two and the ratio of the standard deviation of the anomalous signal and that of the normal signal. Results show that the method is very well suited for anomaly detection. It can detect for example a 50% change in standard deviation within 1 second with a false alarm and alarm failure rate of less than once per month. (author).

INFANTILISM: THEORETICAL CONSTRUCT AND OPERATIONALIZATION

Directory of Open Access Journals (Sweden)

Yelena V. Sabelnikova

2016-01-01

Full Text Available The aim of the presented research is to define and operationalize theoretically the concept of infantilism and its construct. The content of theoretical construct «infantilism» is analyzed. Methods. The methods of theoretical research involve analysis and synthesis. The age and content criteria are analysed in the context of childhood and adulthood. The traits which can be interpreted as adult infantile traits are described. Results. The characteristics of adult infantilism in modern world taking into account the increasing of information flows and socio-economic changes are defined. The definition of the concept «infantilism» including its main features is given. Infantilism is defined as the personal organization including features and models of the previous age period not adequate for the real age stage with emphasis on immaturity of the emotional and volitional sphere. Scientific novelty. The main psychological characteristics of adulthood are described as the reflection, requirement to work and professional activity, existence of professional self-determination, possession of labor skills, need for selfrealization, maturity of the emotional and volitional sphere. As objective adulthood characteristics are considered the following: transition to economic and territorial independence of a parental family, and also development of new social roles, such as a worker, spouse, and parent. Two options of a possible operationalization of concept are allocated: objective (existence / absence in real human life of objective criteria of adulthood and subjective (the self-report on subjective feeling of existence / lack of psychological characteristics of adulthood. Practical significance consists in a construct operationalization of «infantilism» which at the moment has so many interpretations. That operationalization is necessary for the further analysis and carrying out various researches. 

Theoretical interpretation of data from high-energy nuclear collisions

International Nuclear Information System (INIS)

Fai, G.

1988-09-01

Nuclear collision data at energies ranging from medium to relativistic are interpreted theoretically. The major objective is a better understanding of high-energy heavy-ion collisions, with particular emphasis on the properties of excited nuclear matter. Further progress towards a satisfactory description of excited subsaturation nuclear matter is achieved. The mean free path of a nucleon in nuclear matter, which is a critical parameter in assessing the applicability of certain nuclear collision models, is investigated. Experimental information is used together with theoretical concepts in collaborations with experimentalists in order to learn about the reaction mechanism and about excited nuclear matter properties. In the framework of a more strictly theoretical program development, subnuclear degrees of freedom and nonlinear phenomena in model field theories are studied

Magnetic properties of Ruddlesden-Popper phases Sr3 -xYx(Fe1.25Ni0.75) O7 -δ : A combined experimental and theoretical investigation

Science.gov (United States)

Keshavarz, Samara; Kontos, Sofia; Wardecki, Dariusz; Kvashnin, Yaroslav O.; Pereiro, Manuel; Panda, Swarup K.; Sanyal, Biplab; Eriksson, Olle; Grins, Jekabs; Svensson, Gunnar; Gunnarsson, Klas; Svedlindh, Peter

2018-04-01

We present a comprehensive study of the magnetic properties of Sr3 -xYx(Fe1.25Ni0.75) O7 -δ (0 ≤x ≤0.75 ). Experimentally, the magnetic properties are investigated using superconducting quantum interference device (SQUID) magnetometry and neutron powder diffraction (NPD). This is complemented by a theoretical study based on density functional theory as well as the Heisenberg exchange parameters. Experimental results show an increase in the Néel temperature (TN) with an increase of Y concentrations and O occupancy. The NPD data reveal that all samples are antiferromagnetically ordered at low temperatures, which has been confirmed by our theoretical simulations for the selected samples. Our first-principles calculations suggest that the three-dimensional magnetic order is stabilized due to finite interlayer exchange couplings. The latter give rise to finite interlayer spin-spin correlations, which disappear above TN.

Information-Theoretic Bounded Rationality and ε-Optimality

Directory of Open Access Journals (Sweden)

Daniel A. Braun

2014-08-01

Full Text Available Bounded rationality concerns the study of decision makers with limited information processing resources. Previously, the free energy difference functional has been suggested to model bounded rational decision making, as it provides a natural trade-off between an energy or utility function that is to be optimized and information processing costs that are measured by entropic search costs. The main question of this article is how the information-theoretic free energy model relates to simple ε-optimality models of bounded rational decision making, where the decision maker is satisfied with any action in an ε-neighborhood of the optimal utility. We find that the stochastic policies that optimize the free energy trade-off comply with the notion of ε-optimality. Moreover, this optimality criterion even holds when the environment is adversarial. We conclude that the study of bounded rationality based on ε-optimality criteria that abstract away from the particulars of the information processing constraints is compatible with the information-theoretic free energy model of bounded rationality.

New theoretical investigation resolving discrepancies of atomic form factors and attenuation coefficients in the near-edge soft x-ray regime

International Nuclear Information System (INIS)

Chantler, C.T.

2000-01-01

Full text: Reliable knowledge of the complex X-ray form factor and the photoelectric attenuation coefficient is required for crystallography, medical diagnosis, refractive index studies and XAFS. Discrepancies between currently used theoretical approaches of 200% exist for numerous elements from 1 keV to 3 keV X-ray energies. This work derives new theoretical results in near-edge soft X-ray regions and improves upon the theoretical uncertainty in these regions by a factor of 10. This work was also reported in J.Phys.Chem.Ref.Data (2000)

Theoretical investigations on the high light yield of the LuI3:Ce scintillator

International Nuclear Information System (INIS)

Vasil'ev, A.N.; Iskandarova, I.M.; Scherbinin, A.V.; Markov, I.A.; Bagatur'yants, A.A.; Potapkin, B.V.; Srivastava, A.M.; Vartuli, J.S.; Duclos, S.J.

2009-01-01

The extremely high scintillation efficiency of lutetium iodide doped by cerium is explained as a result of at least three factors controlling the energy transfer from the host matrix to activator. We propose and theoretically validate the possibility of a new channel of energy transfer to excitons and directly to cerium, namely the Auger process when Lu 4f hole relaxes to the valence band hole with simultaneous creation of additional exciton or excitation of cerium. This process should be efficient in LuI 3 , and inefficient in LuCl 3 . To justify this channel, we perform calculations of density of states using a periodic plane-wave density functional approach. The second factor is the increase of the efficiency of valence hole capture by cerium in the row LuCl 3 -LuBr 3 -LuI 3 . The third one is the increase of the efficiency of energy transfer from self-trapped excitons to cerium ions in the same row. The latter two factors are verified by cluster ab initio calculations. We estimate either the relaxation of these excitations and barriers for the diffusion of self-trapped holes (STH) and self-trapped exciton (STE). The performed estimations theoretically justify the high LuI 3 :Ce 3+ scintillator yield.

Theoretical model for the mechanical behavior of prestressed beams under torsion

Directory of Open Access Journals (Sweden)

Sérgio M.R. Lopes

2014-12-01

Full Text Available In this article, a global theoretical model previously developed and validated by the authors for reinforced concrete beams under torsion is reviewed and corrected in order to predict the global behavior of beams under torsion with uniform longitudinal prestress. These corrections are based on the introduction of prestress factors and on the modification of the equilibrium equations in order to incorporate the contribution of the prestressing reinforcement. The theoretical results obtained with the new model are compared with some available results of prestressed concrete (PC beams under torsion found in the literature. The results obtained in this study validate the proposed computing procedure to predict the overall behavior of PC beams under torsion.

A combined crossed molecular beams and theoretical study of the reaction CN + C{sub 2}H{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Balucani, Nadia, E-mail: nadia.balucani@unipg.it [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Leonori, Francesca; Petrucci, Raffaele [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Wang, Xingan [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Department of Chemical Physics, University of Science and Technology of China, Hefei 230026 (China); Casavecchia, Piergiorgio [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Skouteris, Dimitrios [Scuola Normale Superiore, Pisa (Italy); Albernaz, Alessandra F. [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Gargano, Ricardo [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Departments of Chemistry and Physics, University of Florida, Quantum Theory Project, Gainesville, FL 32611 (United States)

2015-03-01

Highlights: • The CN + C{sub 2}H{sub 4} reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C{sub 2}H{sub 3}NC yield. - Abstract: The CN + C{sub 2}H{sub 4} reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH{sub 2}CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C{sub 2}H{sub 3}NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

Theoretical physics 3 electrodynamics

CERN Document Server

Nolting, Wolfgang

2016-01-01

This textbook offers a clear and comprehensive introduction to electrodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series. The first part of the book describes the interaction of electric charges and magnetic moments by introducing electro- and magnetostatics. The second part of the book establishes deeper understanding of electrodynamics with the Maxwell equations, quasistationary fields and electromagnetic fields. All sections are accompanied by a detailed introduction to the math needed. Ideally suited to undergraduate students with some grounding in classical and analytical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful Germa...

Theoretical physics 5 thermodynamics

CERN Document Server

Nolting, Wolfgang

2017-01-01

This concise textbook offers a clear and comprehensive introduction to thermodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, defining macroscopic variables, such as internal energy, entropy and pressure,together with thermodynamic principles. The first part of the book introduces the laws of thermodynamics and thermodynamic potentials. More complex themes are covered in the second part of the book, which describes phases and phase transitions in depth. Ideally suited to undergraduate students with some grounding in classical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this series cove...

Accelerator simulation and theoretical modelling of radiation effects (SMoRE)

CERN Document Server

2018-01-01

This publication summarizes the findings and conclusions of the IAEA coordinated research project (CRP) on accelerator simulation and theoretical modelling of radiation effects, aimed at supporting Member States in the development of advanced radiation-resistant structural materials for implementation in innovative nuclear systems. This aim can be achieved through enhancement of both experimental neutron-emulation capabilities of ion accelerators and improvement of the predictive efficiency of theoretical models and computer codes. This dual approach is challenging but necessary, because outputs of accelerator simulation experiments need adequate theoretical interpretation, and theoretical models and codes need high dose experimental data for their verification. Both ion irradiation investigations and computer modelling have been the specific subjects of the CRP, and the results of these studies are presented in this publication which also includes state-ofthe- art reviews of four major aspects of the project...

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

Directory of Open Access Journals (Sweden)

Sabine Van Houdt

2013-06-01

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

Some theoretical aspects of the design of stereoscopic television systems

International Nuclear Information System (INIS)

Jones, A.

1980-03-01

Several parameters which together specify the performance of a stereoscopic television system which has been demonstrated in reactors are investigated theoretically. These are: (1) the minimum resolvable depth interval in object space, (2) the region of space which can be displayed in three dimensions without causing undue eyestrain to the observer, (3) distortions which may arise in the display. The resulting equations form a basis from which operational stereocameras can be designed and a particular example is given, which also illustrates the relationships between the parameters. It is argued that the extent of the stereo region (parameter (2) above) predicted by previously published work is probably too large for closed circuit television inspection. This arises because the criterion used to determine the maximum tolerable screen parallax is too generous. An alternative, based upon the size of Panum's fusional area (a property of the observer's eye) is proposed. Preliminary experimental support for the proposal is given by measurements of the extent of the stereoscopic region using a number of observers. (author)

Theoretical calculations of positron lifetimes for metal oxides

International Nuclear Information System (INIS)

Mizuno, Masataka; Araki, Hideki; Shirai, Yasuharu

2004-01-01

Our recent positron lifetime measurements for metal oxides suggest that positron lifetimes of bulk state in metal oxides are shorter than previously reported values. We have performed theoretical calculations of positron lifetimes for bulk and vacancy states in MgO and ZnO using first-principles electronic structure calculations and discuss the validity of positron lifetime calculations for insulators. By comparing the calculated positron lifetimes to the experimental values, it wa found that the semiconductor model well reproduces the experimental positron lifetime. The longer positron lifetime previously reported can be considered to arise from not only the bulk but also from the vacancy induced by impurities. In the case of cation vacancy, the calculated positron lifetime based on semiconductor model is shorter than the experimental value, which suggests that the inward relaxation occurs around the cation vacancy trapping the positron. (author)

Theoretical and experimental investigation of a rectenna element for microwave power transmission

Science.gov (United States)

Mcspadden, James O.; Yoo, Taewhan; Chang, Kai

1992-01-01

A microstrip measurement system has been designed to analyze packaged GaAs Schottky barrier diodes under small and large signal conditions. The nonlinear equivalent circuit parameters of the diode are determined using a small signal test method that analyzes the diode's scattering parameters at various bias levels. The experimental results of a 2.45 GHz diode are verified using a nonlinear circuit simulation program based on a multireflection algorithm. A 35 GHz rectenna has been built using a microstrip patch antenna and Ka-band mixer diode. The measured efficiency was 29 percent at 120 mW input power. A frequency selective surface is designed using an equivalent circuit model to reduce the second harmonic radiations for a 2.45 GHz rectenna. Theoretical results are found to be in fairly good agreement with experiments.

An experimental and theoretical investigation into positron and electron scattering from formaldehyde

Energy Technology Data Exchange (ETDEWEB)

Zecca, A; Trainotti, E; Chiari, L [Department of Physics, University of Trento, Povo, I-38123 Trento (Italy); GarcIa, G [Instituto de Matematicas y Fisica Fundamental, CSIC, Serrano 121, 28006 Madrid (Spain); Blanco, F [Facultad de Ciencias Fisicas, Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense, Avda. Complutense s/n, E-28040 Madrid (Spain); Bettega, M H F [Departamento de Fisica, Universidade Federal do Parana, Caixa Postal 19044, 81531-990 Curitiba, Parana (Brazil); Varella, M T do N [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, 05315-970 Sao Paulo, SP (Brazil); Lima, M A P [Instituto de Fisica ' Gleb Wataghin' , Universidade Estadual de Campinas, Caixa Postal 6165, 13083-970 Campinas, Sao Paulo (Brazil); Laboratorio Nacional de Ciencia e Tecnologia do Bioetanol (CTBE), Centro Nacional de Pesquisa em Energia e Materiais (CNPEM), Caixa Postal 6170, 13083-970 Campinas, Sao Paulo (Brazil); Brunger, M J, E-mail: Michael.Brunger@flinders.edu.au [ARC Centre for Antimatter-Matter Studies, School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia)

2011-10-14

We report on measurements of total cross sections (TCSs) for positron scattering from the fundamental organic molecule formaldehyde (CH{sub 2}O). The energy range of these measurements was 0.26-50.3 eV, whereas the energy resolution was {approx}260 meV. To assist us in interpreting these data, Schwinger multichannel level calculations for positron elastic scattering from CH{sub 2}O were also undertaken (0.5-50 eV). These calculations, incorporating an accurate model for the target polarization, are found to be in good qualitative agreement with our measured data. In addition, in order to compare the behaviour of positron and electron scattering from this species, independent atom model-screened additivity rule theoretical electron TCSs, now for energies in the range 1-10 000 eV, are also reported.

A Theoretical and Experimental Investigation of Mechanical Damage to Rodent Sperm Generated by Microscale Ice Formation.

Science.gov (United States)

Han, X; Critser, J K

　　BACKGROUND: Rodent sperm cryopreservation is of critical importance for the maintenance of lines or strains of genetically engineered mice and rats. However, rodent sperm are extremely mechanically sensitive due to their unusual morphology, and are severely damaged using current methods of cryopreservation. Those methods result in poor post thaw motility (PTM) for mouse. To investigate the mechanism of mechanical damage introduced to rodent sperm during freezing, a micro-mechanical model was established to analyze the sperm radial and axial thermal stresses generated by microscale extracellular ice formation. PTM of mouse sperm cryopreserved in capillaries of different radii (100, 200, 344, 526, 775µm) was measured using a standard computer-assisted sperm analysis system. The model predicts that when one of the inner dimensions of the containers (the inner diameter of plastic straws or straw capillaries) is on the same order of magnitude of sperm length, axial stress is significantly increased. The experimental results showed that the value of PTM was decreased from 38 ± 8 % in the larger (775µm) capillaries to 0 ± 0 % in the smaller (100 µm) ones. Theoretical analysis based on the established model were experimentally validated and can be used to guide the design of novel devices to improve the efficiency of rodent sperm cryopreservation.

On precipitation monitoring with theoretical statistical distributions

Science.gov (United States)

Cindrić, Ksenija; Juras, Josip; Pasarić, Zoran

2018-04-01

A common practice in meteorological drought monitoring is to transform the observed precipitation amounts to the standardised precipitation index (SPI). Though the gamma distribution is usually employed for this purpose, some other distribution may be used, particularly in regions where zero precipitation amounts are recorded frequently. In this study, two distributions are considered alongside with the gamma distribution: the compound Poisson exponential distribution (CPE) and the square root normal distribution (SRN). They are fitted to monthly precipitation amounts measured at 24 stations in Croatia in the 55-year-long period (1961-2015). At five stations, long-term series (1901-2015) are available and they have been used for a more detailed investigation. The accommodation of the theoretical distributions to empirical ones is tested by comparison of the corresponding empirical and theoretical ratios of the skewness and the coefficient of variation. Furthermore, following the common approach to precipitation monitoring (CLIMAT reports), the comparison of the empirical and theoretical quintiles in the two periods (1961-1990 and 1991-2015) is examined. The results from the present study reveal that it would be more appropriate to implement theoretical distributions in such climate reports, since they provide better evaluation for monitoring purposes than the current empirical distribution. Nevertheless, deciding on an optimal theoretical distribution for different climate regimes and for different time periods is not easy to accomplish. With regard to Croatian stations (covering different climate regimes), the CPE or SRN distribution could also be the right choice in the climatological practice, in addition to the gamma distribution.

An extension of theoretical analysis for the onset of slugging criterion in horizontal stratified air-water countercurrent flow

International Nuclear Information System (INIS)

Lee, Byung Ryung

1997-02-01

This paper presents an experimental and theoretical investigation of interfacial friction factor, wave height and transition criterion from wavy to slug flow in a long horizontal air-water countercurrent stratified flow condition. A series of experiments have been conducted in adiabatic countercurrent stratified flow with the round pipe and rectangular duct test section to develop the interfacial friction factor and the criterion of onset of slugging in horizontal air-water countercurrent stratified flow. An adiabatic semi-empirical correlation for interfacial friction factor has been developed based on the surface roughness concept. A comparison of the measured data in this study and of other investigators with the predictions of the present correlation shows that the agreement is within ±30% error, and that the present correlation is applicable to a broader range of water flow rate than the correlations of previous investigators. The theories which can calculate the wave height and criteria of onset of slug flow in a stratified wavy flow regime have been developed based on the concept of total energy conservation and also wave theory. This theoretical criteria agree better with the measured data than the other criteria available in the literature, but the criteria range about 92∼107% of the measured data. An empirical formula for the criterion has been also developed and compared with the formula in the literatures. Comparison between the measured data and the predictions of the present theory shows that the agreement is within ±8%

Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites

Czech Academy of Sciences Publication Activity Database

Bulánek, R.; Frolich, K.; Cicmanec, P.; Nachtigallová, Dana; Pulido, A.; Nachtigall, P.

2011-01-01

Roč. 115, č. 27 (2011), s. 13312-13321 ISSN 1932-7447 R&D Projects: GA ČR GA203/09/0143; GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : augmented-wave method * high-silica zeolites * co adsorption * infrared-spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.805, year: 2011

Quantum Wells, Wires and Dots Theoretical and Computational Physics of Semiconductor Nanostructures

CERN Document Server

Harrison, Paul

2011-01-01

Quantum Wells, Wires and Dots, 3rd Edition is aimed at providing all the essential information, both theoretical and computational, in order that the reader can, starting from essentially nothing, understand how the electronic, optical and transport properties of semiconductor heterostructures are calculated. Completely revised and updated, this text is designed to lead the reader through a series of simple theoretical and computational implementations, and slowly build from solid foundations, to a level where the reader can begin to initiate theoretical investigations or explanations of their

Theoretical investigation of the photophysics of methyl salicylate isomers

Science.gov (United States)

Massaro, Richard D.; Blaisten-Barojas, Estela

2011-10-01

The photophysics of methyl salicylate (MS) isomers has been studied using time-dependent density functional theory and large basis sets. First electronic singlet and triplet excited states energies, structure, and vibrational analysis were calculated for the ketoB, enol, and ketoA isomers. It is demonstrated that the photochemical pathway involving excited state intramolecular proton transfer (ESIPT) from the ketoB to the enol tautomer agrees well with the dual fluorescence in near-UV (from ketoB) and blue (from enol) wavelengths obtained from experiments. Our calculation confirms the existence of a double minimum in the excited state pathway along the O-H-O coordinate corresponding to two preferred energy regions: (1) the hydrogen belongs to the OH moiety and the structure of methyl salicylate is ketoB; (2) the hydrogen flips to the closest carboxyl entailing electronic rearrangement and tautomerization to the enol structure. This double well in the excited state is highly asymmetric. The Franck-Condon vibrational overlap is calculated and accounts for the broadening of the two bands. It is suggested that forward and backward ESIPT through the barrier separating the two minima is temperature-dependent and affects the intensity of the fluorescence as seen in experiments. When the enol fluoresces and returns to its ground state, a barrier-less back proton transfer repopulates the ground state of methyl salicylate ketoB. It is also demonstrated that the rotamer ketoA is not stable in an excited state close to the desired emission wavelength. This observation eliminates the conjecture that the near-UV emission of the dual fluorescence originates from the ketoA rotamer. New experimental results for pure MS in the liquid state are reported and theoretical results compared to them.

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-.

Improving statistical reasoning theoretical models and practical implications

CERN Document Server

Sedlmeier, Peter

1999-01-01

This book focuses on how statistical reasoning works and on training programs that can exploit people''s natural cognitive capabilities to improve their statistical reasoning. Training programs that take into account findings from evolutionary psychology and instructional theory are shown to have substantially larger effects that are more stable over time than previous training regimens. The theoretical implications are traced in a neural network model of human performance on statistical reasoning problems. This book apppeals to judgment and decision making researchers and other cognitive scientists, as well as to teachers of statistics and probabilistic reasoning.

An experimental and theoretical investigation of the liquefaction dynamics of a phase change material in a normal gravity environment

Science.gov (United States)

Bain, R. L.; Stermole, F. J.; Golden, J. O.

1972-01-01

Experimental and theoretical investigations were undertaken to determine the role of gravity-induced free convection upon the liquefaction dynamics of a cylindrical paraffin slab under normal gravity conditions. The experimental equipment consisted of a test cell, a fluid-loop heating system, and a multipoint recorder. The test chamber was annular in shape with an effective radius of 1.585 cm and a length of 5.08 cm. The heating chamber was a 1.906 cm diameter tube going through the center of the test chamber, and connected to the fluid loop heating system. All experimental runs were made with the longitudinal axis of the test cell in the vertical direction to insure that convection was not a function of the angular axis of the cell. Ten melting runs were made at various hot wall temperatures. Also, two pure conduction solidification runs were made to determine an experimental latent heat of fusion.

Evolution of Theoretical Perspectives in My Research

Science.gov (United States)

Otero, Valerie K.

2009-11-01

Over the past 10 years I have been using socio-cultural theoretical perspectives to understand how people learn physics in a highly interactive, inquiry-based physics course such as Physics and Everyday Thinking [1]. As a result of using various perspectives (e.g. Distributed Cognition and Vygotsky's Theory of Concept Formation), my understanding of how these perspectives can be useful for investigating students' learning processes has changed. In this paper, I illustrate changes in my thinking about the role of socio-cultural perspectives in understanding physics learning and describe elements of my thinking that have remained fairly stable. Finally, I will discuss pitfalls in the use of certain perspectives and discuss areas that need attention in theoretical development for PER.

Theoretical predictions for α -decay chains of 118 290 -298Og isotopes using a finite-range nucleon-nucleon interaction

Science.gov (United States)

Ismail, M.; Adel, A.

2018-04-01

The α -decay half-lives of the recently synthesized superheavy nuclei (SHN) are investigated by employing the density dependent cluster model. A realistic nucleon-nucleon (NN ) interaction with a finite-range exchange part is used to calculate the microscopic α -nucleus potential in the well-established double-folding model. The calculated potential is then implemented to find both the assault frequency and the penetration probability of the α particle by means of the Wentzel-Kramers-Brillouin (WKB) approximation in combination with the Bohr-Sommerfeld quantization condition. The calculated values of α -decay half-lives of the recently synthesized Og isotopes and its decay products are in good agreement with the experimental data. Moreover, the calculated values of α -decay half-lives have been compared with those values evaluated using other theoretical models, and it was found that our theoretical values match well with their counterparts. The competition between α decay and spontaneous fission is investigated and predictions for possible decay modes for the unknown nuclei 118 290 -298Og are presented. We studied the behavior of the α -decay half-lives of Og isotopes and their decay products as a function of the mass number of the parent nuclei. We found that the behavior of the curves is governed by proton and neutron magic numbers found from previous studies. The proton numbers Z =114 , 116, 108, 106 and the neutron numbers N =172 , 164, 162, 158 show some magic character. We hope that the theoretical prediction of α -decay chains provides a new perspective to experimentalists.

Theoretical investigation of substituent effects on the dihydroazulene/vinylheptafulvene photoswitch

DEFF Research Database (Denmark)

Hansen, Mia Harring; Elm, Jonas; Olsen, Stine Tetzschner

2016-01-01

We have investigated the effects of substituents on the properties of the dihydroazulene/vinylheptafulvene photoswitch. The focus is on the changes of the thermochemical properties by placing electron withdrawing and donating groups on the monocyano and dicyano structures of the parent dihydroazu......We have investigated the effects of substituents on the properties of the dihydroazulene/vinylheptafulvene photoswitch. The focus is on the changes of the thermochemical properties by placing electron withdrawing and donating groups on the monocyano and dicyano structures of the parent...... on the substitution pattern, and based on these results, we have outlined molecular design considerations for obtaining new desired target structures exhibiting long energy storage times. Selected candidate systems have also been investigated in terms of optical properties to elucidate how sensitive the absorption...

Personality disorders in previously detained adolescent females: a prospective study

NARCIS (Netherlands)

Krabbendam, A.; Colins, O.F.; Doreleijers, T.A.H.; van der Molen, E.; Beekman, A.T.F.; Vermeiren, R.R.J.M.

2015-01-01

This longitudinal study investigated the predictive value of trauma and mental health problems for the development of antisocial personality disorder (ASPD) and borderline personality disorder (BPD) in previously detained women. The participants were 229 detained adolescent females who were assessed

Theoretical investigations of plasma processes. Annual report, Oct 1975--Oct 1976

International Nuclear Information System (INIS)

Wilhelm, H.E.; Hong, S.H.

1976-01-01

System analyses are presented for electrically sustained, collision dominated plasma centrifuges, in which the plasma rotates under the influence of the Lorentz forces resulting from the interaction of the current density fields with an external magnetic field. It is shown that gas discharge centrifuges are technically feasible in which the plasma rotates at speeds up to 1 million cm/sec. The associated centrifugal forces produce a significant spatial isotope separation, which is somewhat perturbed in the viscous boundary layers at the centrifuge walls. The isotope separation effect is the more pronounced. The induced magnetic fields have negligible influence on the plasma rotation if the Hall coefficient is small. In the technical realization of collision dominated plasma centrifuges, a trade-off has to be made between power density and speeds of rotation. The diffusion of sputtered atoms to system surfaces of ion propulsion systems and the deposition of the atoms are treated theoretically by means of a simple model which permits an analytical solution. The problem leads to an inhomogeneous integral equation

Theoretical aspects of strategic adaptation management of enterprises

Directory of Open Access Journals (Sweden)

Khaustova Ksenya Mykhailivna

2016-09-01

Full Text Available In the article the theoretical foundations of strategic adaptation management as an actual approach to the management of enterprise under conditions that are constantly changing have been developed. The theoretical approaches to the definition of “adaptation enterprise” have been studied and systematized. The essence and principles of strategic management adaptation were expounded. The model of strategic management was improved through the introduction of continuous monitoring and evaluation of changes in the environment and the actual adjustments to the system and processes. The essence and features adaptive capacity of the enterprise as a key element of strategic management have been investigated.

Theoretical Investigations of the Hexagonal Germanium Carbonitride

Directory of Open Access Journals (Sweden)

Xinhai Yu

2018-04-01

Full Text Available The structural, mechanical, elastic anisotropic, and electronic properties of hexagonal germanium carbonitride (h-GeCN are systematically investigated using the first-principle calculations method with the ultrasoft pseudopotential scheme in the frame of generalized gradient approximation in the present work. The h-GeCN are mechanically and dynamically stable, as proved by the elastic constants and phonon spectra, respectively. The h-GeCN is brittle because the ratio B/G and Poisson’s ratio v of the h-GeCN are less than 1.75 and 0.26, respectively. For h-GeCN, from brittleness to ductility, the transformation pressures are 5.56 GPa and 5.63 GPa for B/G and Poisson’s ratio v, respectively. The h-GeCN exhibits the greater elastic anisotropy in Young’s modulus and the sound velocities. In addition, the calculated band structure of h-GeCN reveals that there is no band gap for h-GeCN with the HSE06 hybrid functional, so the h-GeCN is metallic.

EXPERIMENTAL AND THEORETICAL INVESTIGATIONS OF NEW POWER CYCLES AND ADVANCED FALLING FILM HEAT EXCHANGERS; FINAL

International Nuclear Information System (INIS)

Arsalan Razani; Kwang J. Kim

2001-01-01

The final report for the DOE/UNM grant number DE-FG26-98FT40148 discusses the accomplishments of both the theoretical analysis of advanced power cycles and experimental investigation of advanced falling film heat exchangers. This final report also includes the progress report for the third year (period of October 1, 2000 to September 30, 2001). Four new cycles were studied and two cycles were analyzed in detail based on the second law of thermodynamics. The first cycle uses a triple combined cycle, which consists of a topping cycle (Brayton/gas), an intermediate cycle (Rankine/steam), and a bottoming cycle (Rankine/ammonia). This cycle can produce high efficiency and reduces the irreversibility of the Heat Recovery Steam Generator (HRSC) of conventional combined power cycles. The effect of important system parameters on the irreversibility distribution of all components in the cycle under reasonable practical constraints was evaluated. The second cycle is a combined cycle, which consists of a topping cycle (Brayton/gas) and a bottoming cycle (Rankine/ammonia) with integrated compressor inlet air cooling. This innovative cycle can produce high power and efficiency. This cycle is also analyzed and optimized based on the second the second law to obtain the irreversibility distribution of all components in the cycle. The results of the studies have been published in peer reviewed journals and ASME conference proceeding. Experimental investigation of advanced falling film heat exchangers was conducted to find effective additives for steam condensation. Four additives have been selected and tested in a horizontal tube steam condensation facility. It has been observed that heat transfer additives have been shown to be an effective way to increase the efficiency of conventional tube bundle condenser heat exchangers. This increased condensation rate is due to the creation of a disturbance in the liquid condensate surround the film. The heat transfer through such a film has

Theoretical and Experimental Investigation of Characteristics of Single Fracture Stress-Seepage Coupling considering Microroughness

Directory of Open Access Journals (Sweden)

Shengtong Di

2017-01-01

Full Text Available Based on the results of the test among the joint roughness coefficient (JRC of rock fracture, mechanical aperture, and hydraulic aperture proposed by Barton, this paper deduces and proposes a permeability coefficient formula of single fracture stress-seepage coupling considering microroughness by the introduction of effect variables considering the microparticle size and structural morphology of facture surface. Quasi-sandstone fracture of different particle size is made by the laboratory test, and the respective modification is made on the coupled shear-seepage test system of JAW-600 rock. Under this condition, the laboratory test of stress-seepage coupling of fracture of different particle size is carried out. The test results show that, for the different particle-sized fracture surface of the same JRC, the permeability coefficient is different, which means the smaller particle size, the smaller permeability coefficient, and the larger particle size, the larger permeability coefficient; with the increase of cranny hydraulic pressure, the permeability coefficient increases exponentially, and under the same cranny hydraulic pressure, there is relation of power function between the permeability coefficient and normal stress. Meanwhile, according to the theoretical formula, the microroughness coefficient of the fractures with different particle size is obtained by the calculation, and its accuracy and validity are verified by experiments. The theoretical verification values are in good agreement with the measured values.

Strategy for a numerical Rock Mechanics Site Descriptive Model. Further development of the theoretical/numerical approach

International Nuclear Information System (INIS)

Olofsson, Isabelle; Fredriksson, Anders

2005-05-01

The Swedish Nuclear and Fuel Management Company (SKB) is conducting Preliminary Site Investigations at two different locations in Sweden in order to study the possibility of a Deep Repository for spent fuel. In the frame of these Site Investigations, Site Descriptive Models are achieved. These products are the result of an interaction of several disciplines such as geology, hydrogeology, and meteorology. The Rock Mechanics Site Descriptive Model constitutes one of these models. Before the start of the Site Investigations a numerical method using Discrete Fracture Network (DFN) models and the 2D numerical software UDEC was developed. Numerical simulations were the tool chosen for applying the theoretical approach for characterising the mechanical rock mass properties. Some shortcomings were identified when developing the methodology. Their impacts on the modelling (in term of time and quality assurance of results) were estimated to be so important that the improvement of the methodology with another numerical tool was investigated. The theoretical approach is still based on DFN models but the numerical software used is 3DEC. The main assets of the programme compared to UDEC are an optimised algorithm for the generation of fractures in the model and for the assignment of mechanical fracture properties. Due to some numerical constraints the test conditions were set-up in order to simulate 2D plane strain tests. Numerical simulations were conducted on the same data set as used previously for the UDEC modelling in order to estimate and validate the results from the new methodology. A real 3D simulation was also conducted in order to assess the effect of the '2D' conditions in the 3DEC model. Based on the quality of the results it was decided to update the theoretical model and introduce the new methodology based on DFN models and 3DEC simulations for the establishment of the Rock Mechanics Site Descriptive Model. By separating the spatial variability into two parts, one

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

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.

Multiple stakeholders in road pricing: A game theoretic approach

NARCIS (Netherlands)

Ohazulike, Anthony; Still, Georg J.; Kern, Walter; van Berkum, Eric C.; Hausken, Kjell; Zhuang, Jun

2015-01-01

We investigate a game theoretic approach as an alternative to the standard multi-objective optimization models for road pricing. Assuming that various, partly conflicting traffic externalities (congestion, air pollution, noise, safety, etcetera) are represented by corresponding players acting on a

Systematic review of the risk of uterine rupture with the use of amnioinfusion after previous cesarean delivery.

Science.gov (United States)

Hicks, Paul

2005-04-01

Amnioinfusion is commonly used for the intrapartum treatment of women with pregnancy complicated by thick meconium or oligohydramnios with deep variable fetal heart rate decelerations. Its benefit in women with previous cesarean deliveries is less known. Theoretically, rapid increases in intrauterine volume would lead to a higher risk of uterine rupture. Searches of the Cochrane Library from inception to the third quarter of 2001 and MEDLINE, 1966 to November 2001, were performed by using keywords "cesarean" and "amnioinfusion." Search terms were expanded to maximize results. All languages were included. Review articles, editorials, and data previously published in other sites were not analyzed. Four studies were retrieved having unduplicated data describing amnioinfusion in women who were attempting a trial of labor after previous cesarean section. As the studies were of disparate types, meta-analysis was not possible. The use of amnioinfusion in women with previous cesarean delivery who are undergoing a trial of labor may be a safe procedure, but confirmatory large, controlled prospective studies are needed before definitive recommendations can be made.

Investigation of structural stability and elastic properties of CrH and MnH: A first principles study

Science.gov (United States)

Kanagaprabha, S.; Rajeswarapalanichamy, R.; Sudhapriyanga, G.; Murugan, A.; Santhosh, M.; Iyakutti, K.

2015-06-01

The structural and mechanical properties of CrH and MnH are investigated using first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. A structural phase transition from NaCl to NiAs phase at a pressure of 76 GPa is predicted for both CrH and MnH.

Theoretical chemistry in Belgium a topical collection from theoretical chemistry accounts

CERN Document Server

Champagne, Benoît; De Proft, Frank; Leyssens, Tom

2014-01-01

Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

Should previous mammograms be digitised in the transition to digital mammography?

International Nuclear Information System (INIS)

Taylor-Phillips, S.; Gale, A.G.; Wallis, M.G.

2009-01-01

Breast screening specificity is improved if previous mammograms are available, which presents a challenge when converting to digital mammography. Two display options were investigated: mounting previous film mammograms on a multiviewer adjacent to the workstation, or digitising them for soft copy display. Eight qualified screen readers were videotaped undertaking routine screen reading for two 45-min sessions in each scenario. Analysis of gross eye and head movements showed that when digitised, previous mammograms were examined a greater number of times per case (p=0.03), due to a combination of being used in 19% more cases (p=0.04) and where used, looked at a greater number of times (28% increase, p=0.04). Digitising previous mammograms reduced both the average time taken per case by 18% (p=0.04) and the participants' perceptions of workload (p < 0.05). Digitising previous analogue mammograms may be advantageous, in particular in increasing their level of use. (orig.)

Removal of halogenated emerging contaminants from water by nitrogen-doped graphene decorated with palladium nanoparticles: Experimental investigation and theoretical analysis.

Science.gov (United States)

Li, Lei; Gong, Li; Wang, Yi-Xuan; Liu, Qi; Zhang, Jie; Mu, Yang; Yu, Han-Qing

2016-07-01

The removal performance and mechanisms of halogenated emerging contaminants from water by palladium decorated nitrogen-doped graphene (Pd/NG) were investigated in this study. For comparison, three catalysts of Pd/NG, palladium decorated graphene (Pd/G) and commercial Pd/C were initially explored to degrade tetrabromobisphenol A (TBBPA). After that, the influence of various environmental parameters on TBBPA removal by the Pd/NG catalyst was evaluated. Moreover, both Langmuir-Hinshelwood model and density functional theory (DFT) were adopted to theoretically elucidate the adsorption and the activation of TBBPA on the catalyst. The results show that the apparent rate constant of TBBPA dehalogenation was increased by 26.7% and 39.0% in the presence of the Pd/NG catalyst compared to the Pd/G and Pd/C ones. Higher temperature, catalyst dosage and alkaline conditions resulted in the enhancement of TBBPA dehalogenation by the Pd/NG catalyst, while humic acid in the solution had a negatively effect on the transformation of TBBPA. The corresponding rate constant value exhibited a 2.1- and 1.8-fold increase with the rise of temperature from 298 to 328 K and initial pH from 6.5 to 9.0, respectively. On the contrary, the rate constant was decreased by 78.9% in the presence of 15 mg L(-1) humic acid. Theoretical analysis revealed that both adsorption and activation processes of TBBPA on the Pd/NG catalyst were enhanced through the N doping into graphene framework. Copyright © 2016 Elsevier Ltd. All rights reserved.

Theoretical and experimental investigation on magneto-hydrodynamics of plasma window

Energy Technology Data Exchange (ETDEWEB)

Wang, S. Z.; Zhu, K., E-mail: zhukun@pku.edu.cn; Huang, S.; Lu, Y. R.; Yuan, Z. X.; Shi, B. L.; Gan, P. P. [State Key Laboratory of Nuclear Physics and Technology, Peking University, Beijing 100871 (China); Hershcovitch, A. [Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)

2016-01-15

As a new device, plasma window has been designed to use plasma discharge to separate atmosphere from vacuum with high difference of pressure. It has many excellent properties, being able to be used as available passage for ion beam with negligible energy loss, also impervious to radiation damage and thermal damage. Normally beam focusing by accelerators is not that easy to achieve within channel of small cross section. 10 mm diameter plasma window's experimental realization could contribute to its further application in accelerator system. In this paper, 10 mm diameter 60 mm long plasma window has first been designed and managed to generate arc discharge with argon gas experimentally. The result proves that it has the ability to separate at least 28.8 kPa (not the upper limit) from 360 Pa with 50 A direct current and 2.5 kW power supplied. Current increase leads to linear inlet pressure increase obviously, while it has less impact on outlet pressure and voltage, coming to the conclusion that the higher current of plasma discharge, the larger pressure difference it creates. Theoretical analysis of 10 mm diameter plasma window in axis symmetrical configuration using argon also has been provided, in which a numerical 2D FLUENT-based magneto-hydrodynamic simulation model is settled. It has a good agreement with experimental result on voltage and mass flow rate when inlet pressure is increased.

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)

Experimental and theoretical investigation of the elastic moduli of silicate glasses and crystals

Science.gov (United States)

Philipps, Katharina; Stoffel, Ralf Peter; Dronskowski, Richard; Conradt, Reinhard

2017-02-01

A combined quantum-mechanical and thermodynamic approach to the mechanical properties of multicomponent silicate glasses is presented. Quantum chemical calculations based on density-functional theory (DFT) on various silicate systems were performed to explore the crystalline polymorphs existing for a given chemical composition. These calculations reproduced the properties of known polymorphs even in systems with extensive polymorphism, like MgSiO3. Properties resting on the atomic and electronic structure, i.e., molar volumes (densities) and bulk moduli were predicted correctly. The theoretical data (molar equilibrium volumes, bulk moduli) were then used to complement the available experimental data. In a phenomenological evaluation, experimental data of bulk moduli, a macroscopic property resting on phononic structure, were found to linearly scale with the ratios of atomic space demand to actual molar volume in a universal way. Silicates ranging from high-pressure polymorphs to glasses were represented by a single master line. This suggests that above the Debye limit (in practice: above room temperature), the elastic waves probe the short range order coordination polyhedra and their next-neighbor linkage only, while the presence or absence of an extended translational symmetry is irrelevant. As a result, glasses can be treated - with respect to the properties investigated - as commensurable members of polymorphic series. Binary glasses fit the very same line as their one-component end-members, again both in the crystalline and glassy state. Finally, it is shown that the macroscopic properties of multicomponent glasses also are linear superpositions of the properties of their constitutional phases (as determined from phase diagrams or by thermochemical calculations) taken in their respective glassy states. This is verified experimentally for heat capacities and Young’s moduli of industrial glass compositions. It can be concluded, that the combined quantum

Theoretical Simulations of Materials for Nuclear Energy Applications

International Nuclear Information System (INIS)

Abrikosov, A.; Ponomareva, A.V.; Nikonov, A.Y.; Barannikova, S.A.; Dmitriev, A.I.

2014-01-01

We have demonstrated that state-of-the art theoretical calculations have a capability to predict thermodynamic and mechanical properties of materials with very high accuracy, comparable to the experimental accuracy. Considering Fe-Cr alloys, we have investigated the effect of multicomponent alloying on their phase stability, and we have shown that alloying elements Ni, Mn, and Mo, present in RPV steels, reduce the stability of low-Cr steels against binodal, as well as spinodal decomposition. Considering Zr-Nb alloys, we have demonstrated a possibility of obtaining their elastic moduli from ab initio electronic structure calculations. We argue that theoretical simulations represent valuable tool for a design of new materials for nuclear energy applications

Longitudinal Research in Social Science: Some Theoretical Challenges

Directory of Open Access Journals (Sweden)

Thomas K. Burch

2001-12-01

Full Text Available Every advance carries with it potential problems, and longitudinal analysis is no exception. This paper focuses on the problems related to the massive amounts of data generated by longitudinal surveys. It is argued that a proliferation of data may be to the good but it will not necessarily lead to better scientific knowledge. Most demographers think the logical positivist way that theory arises out of empirical generalisations, but massive empirical investigations have only led to disappointing theoretical outcomes in demography. This paper discusses one way out of this impasse - to adopt a different view of theory, a model-based view of science. Theoretical models based on empirical generalisation should become the main representational device in science.

Theoretical and experimental investigation of magnetic materials for DC beam curent transformers

CERN Document Server

Kottman, P

1997-01-01

Toroidal cores made of high-permeability magnetic materials are fundamental building blocks of DC beam current transformers (DCBT). The impact of the properties of the magnetic cores on the overall performance of DCBT was studied. The principle of the DCBT operation is based on the superposition of AC and DC electromagnetic fields in the cores. This effect was studied in detail in two magnetic materials currently used in a construction of DCBT at CERN. The simulation of the DCBT operation was made using the results of these studies and the theoretical model for description of a B-H hysteresis curve of magnetic materials. This simulation allows to evaluate the influence of various factors (a shape of the B-H curve, deviations of core parameters, presence of noise) on the performance of DCBT. A survey of available high-permeability magnetic materials suitable for DCBT is presented.

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

Science.gov (United States)

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

2017-03-01

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

Tautomerism in o-hydroxyanilino-1,4-naphthoquinone derivatives: Structure, NMR, HPLC and density functional theoretic investigations

Science.gov (United States)

Bhand, Sujit; Patil, Rishikesh; Shinde, Yogesh; Lande, Dipali N.; Rao, Soniya S.; Kathawate, Laxmi; Gejji, Shridhar P.; Weyhermüller, Thomas; Salunke-Gawali, Sunita

2016-11-01

Structure and spectral characteristics of 'Ortho' ((E)-4-hydroxy-2-(2‧-(4‧-R)-hydroxyphenyl)-imino)-naphthalen-1(2H)-one) and 'para' (2-(2‧-(4‧-R)-hydroxyphenyl)-amino)-1,4-naphthoquinone) tautomers of o-hydroxyanilino-1,4-naphthoquinone derivatives (Rdbnd H, 1A; sbnd CH3, 2A; and -Cl, 3A) are investigated using the 1H, 13C, DEPT, gDQCOSY, gHSQCAD NMR, HPLC, cyclic voltammetry techniques combined with the density functional theory. The compound 2A crystallizes in monoclinic space group P21/c. wherein the polymer chain is facilitated via Osbnd H⋯O and Csbnd H⋯O intermolecular hydrogen bonding. Marginal variations in bond distances in quinonoid and aminophenol moieties render structural flexibility to these compounds those in solution exist as exist in 'ortho - para' tautomers. 1H and 13C NMR spectra in DMSO-d6 showed two sets of peaks in all compounds; whereas only the para tautomer of for 1A and 2A, the para tautomer is predominant in CD3CN solution. Further the ortho-para interconversion is accompanied by a large up-field signals for C(3)sbnd H(3) in their 1H and 13C NMR spectra. These inferences are corroborated by the density functional theoretic calculations.

Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL

Czech Academy of Sciences Publication Activity Database

Grajciar, L.; Bludský, Ota; Roth, Wieslaw Jerzy; Nachtigall, P.

2013-01-01

Roč. 204, Apr 15 (2013), s. 15-21 ISSN 0920-5861 R&D Projects: GA ČR GBP106/12/G015 Institutional support: RVO:61388963 ; RVO:61388955 Keywords : layered zeolites * density functional theory * hydrogen bonding * structure Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.309, year: 2013

A theoretical investigation of the (0001) covellite surfaces

Energy Technology Data Exchange (ETDEWEB)

Gaspari, Roberto, E-mail: roberto.gaspari@iit.it [D3-Computation, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Manna, Liberato [Department of Nanochemistry, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Cavalli, Andrea [D3-Computation, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, I-40126 Bologna (Italy)

2014-07-28

We report on the properties of the (0001) covellites surfaces, which we investigate by periodic slab density functional theory calculations. The absolute surface energies have been computed for all bulk terminations, showing that surfaces terminated by the flat CuS layer are associated with the lowest surface energy. Cleavage is predicted to occur across the [0001] interlayer Cu–S bond. The surfaces obtained by lowest energy cleavage are analyzed in terms of the atomic vertical relaxation, workfunction, and surface band structure. Our study predicts the presence of a shallow p{sub z}-derived surface state located 0.26 eV below the Fermi level, which is set to play an important role in the surface reactivity of covellite.

Investigating Music Information Objects

Science.gov (United States)

Weissenberger, Lynnsey K.

2016-01-01

This dissertation, titled "Investigating Music Information Objects," is a study of the nature, description, representations, and ideas related to music information objects (MIOs). This research study investigates how music practitioners from various traditions describe and conceptualize MIOs, using a theoretical framework to classify…

Theoretical flow investigations of an all glass evacuated tubular collector

DEFF Research Database (Denmark)

Shah, Louise Jivan; Furbo, Simon

2007-01-01

Heat transfer and flow structures inside all glass evacuated tubular collectors for different operating conditions are investigated by means of computational fluid dynamics. The investigations are based on a collector design with horizontal tubes connected to a vertical 14 manifold channel. Three...... the highest efficiency, the optimal inlet flow rate was around 0.4-1 kg/min, the flow structures in the glass tubes were relatively uninfluenced by the inlet flow rate, Generally, the results showed only small variations in the efficiencies. This indicates that the collector design is well working for most...

On the in-plane uniaxial anisotropy formation by using Fe–Co–Zr–N films: A theoretical and experimental investigation

Energy Technology Data Exchange (ETDEWEB)

Seemann, K., E-mail: klaus.seemann@kit.edu; Beirle, S.; Leiste, H.

2016-09-01

In the present paper a simple theoretical approach for the in-plane uniaxial anisotropy evolution in thin films is introduced. In order to show, what are the conditions for a uniaxial anisotropy formation during annealing a ferromagnetic film in an external static magnetic field, a Hamiltonian, i.e., mean energy balances were established with introducing their annealing temperature dependence. At this point, a 1-dimesional chain-like arrangement of Fe and Co elements for an “isotropic” and uniaxial anisotropy state for the numerical computation was assumed. It was shown that a critical energy and annealing temperature (temperature threshold) can be attained from which a uniaxial anisotropy arises. Comparatively, calculations according to the Neél theory delivered the activation energy for inducing a uniaxial anisotropy. The experimental verification of the calculations, by using Fe{sub 40}Co{sub 37}Zr{sub 11}N{sub 12} films which were produced by reactive magnetron sputtering, yielded the activation energy of about 250 meV. Annealing temperatures above 473 K (200 °C) enabled marked uniaxial anisotropies. This correlated with the numerical quantum mechanical estimations which yielded a critical annealing temperature of approximately 449 K (176 °C). The calculated critical energy of 243 meV was in a good agreement with the verified experiments if one assumes a short range order of at least 10 ferromagnetic atoms in line (5Fe+5Co) for computation. - Highlights: • Model and theoretical description of the uniaxial anisotropy in ferromagnetic films. • Critical energy and a critical temperature for inducing the uniaxial anisotropy. • Investigation of the activation energy for inducing the uniaxial anisotropy. • Comparison with the model and according to the Neél theory.

Patient Autonomy in a High-Tech Care Context - A Theoretical Framework.

Science.gov (United States)

Lindberg, Catharina; Fagerström, Cecilia; Willman, Ania

2018-06-12

To synthesise and interpret previous findings with the aim of developing a theoretical framework for patient autonomy in a high-tech care context. Putting the somewhat abstract concept of patient autonomy into practice can prove difficult since when it is highlighted in healthcare literature the patient perspective is often invisible. Autonomy presumes that a person has experience, education, self-discipline and decision-making capacity. Reference to autonomy in relation to patients in high-tech care environments could therefore be considered paradoxical, as in most cases these persons are vulnerable, with impaired physical and/or metacognitive capacity, thus making extended knowledge of patient autonomy for these persons even more important. Theory development. The basic approaches in theory development by Walker and Avant were used to create a theoretical framework through an amalgamation of the results from three qualitative studies conducted previously by the same research group. A theoretical framework - the control-partnership-transition framework - was delineated disclosing different parts co-creating the prerequisites for patient autonomy in high-tech care environments. Assumptions and propositional statements that guide theory development were also outlined, as were guiding principles for use in day-to-day nursing care. Four strategies used by patients were revealed: the strategy of control, the strategy of partnership, the strategy of trust, and the strategy of transition. An extended knowledge base, founded on theoretical reasoning about patient autonomy, could facilitate nursing care that would allow people to remain/become autonomous in the role of patient in high-tech care environments. The control-partnership-transition framework would be of help in supporting and defending patient autonomy when caring for individual patients, as it provides an understanding of the strategies employed by patients to achieve autonomy in high-tech care contexts. The

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.

Information-theoretic lengths of Jacobi polynomials

Energy Technology Data Exchange (ETDEWEB)

Guerrero, A; Dehesa, J S [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Granada, Granada (Spain); Sanchez-Moreno, P, E-mail: agmartinez@ugr.e, E-mail: pablos@ugr.e, E-mail: dehesa@ugr.e [Instituto ' Carlos I' de Fisica Teorica y Computacional, Universidad de Granada, Granada (Spain)

2010-07-30

The information-theoretic lengths of the Jacobi polynomials P{sup ({alpha}, {beta})}{sub n}(x), which are information-theoretic measures (Renyi, Shannon and Fisher) of their associated Rakhmanov probability density, are investigated. They quantify the spreading of the polynomials along the orthogonality interval [- 1, 1] in a complementary but different way as the root-mean-square or standard deviation because, contrary to this measure, they do not refer to any specific point of the interval. The explicit expressions of the Fisher length are given. The Renyi lengths are found by the use of the combinatorial multivariable Bell polynomials in terms of the polynomial degree n and the parameters ({alpha}, {beta}). The Shannon length, which cannot be exactly calculated because of its logarithmic functional form, is bounded from below by using sharp upper bounds to general densities on [- 1, +1] given in terms of various expectation values; moreover, its asymptotics is also pointed out. Finally, several computational issues relative to these three quantities are carefully analyzed.

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

IL 7: Theoretical investigation of the ultrafast dissociation of ionized biomolecules immersed in water

International Nuclear Information System (INIS)

Vuilleumier, R.; Herve du Penhoat, M.A.; Politis, M.F.; Gaigeot, M.P.; Lopez-Tarifa, P.; Alcami, M.; Martin, F.; Tavernelli, I.

2010-01-01

We apply time-dependent density functional theory and Ehrenfest dynamics to investigate, at a molecular level, direct and indirect effects of ionising radiations in DNA, in the particular case of irradiation by swift heavy ions such as those used in hadron therapy. Molecular double ionisation arising from irradiation by swift heavy ions (about 10% of ionisation events by ions whose velocity is about the third of speed of light), as a primary event, though maybe less probable than other events resulting from the electronic cascading (for instance, electronic excitations, electron attachments), may be systematically more damageable (and more lethal), as supported by studies of damages created by K holes in DNA. In the past recent years, we have developed the modeling at the microscopic level of the early stages of the Coulomb explosion of DNA molecules immersed in liquid water that follows the irradiation by swift heavy ions. To that end, Time-Dependent Density Functional Theory molecular dynamics simulations (TD-DFT MD) have been developed where localised Wannier orbitals are propagated. This latter enables to separate molecular orbitals of each water molecule from the molecular orbitals of the biomolecule. We find that the double ionisation of one molecule of the liquid sample, either one water molecule from the solvent or the biomolecule, may both be responsible for the formation of an atomic oxygen as a direct consequence of the molecule Coulomb explosion. The chemical reactivity of the produced atomic oxygen with other radicals present in the medium will ultimately lead to chemical products that are harmful to DNA. We will review our theoretical methodology and results on the production of atomic oxygen as a result of the double ionisation of water or as a result of the double ionisation of the Uracil RNA base will be presented. (authors)

An assessment of some theoretical models used for the calculation of the refractive index of InXGa1-xAs

Science.gov (United States)

Engelbrecht, J. A. A.

2018-04-01

Theoretical models used for the determination of the refractive index of InXGa1-XAs are reviewed and compared. Attention is drawn to some problems experienced with some of the models. Models also extended to the mid-infrared region of the electromagnetic spectrum. Theoretical results in the mid-infrared region are then compared to previously published experimental results.

Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Directory of Open Access Journals (Sweden)

Osman I. Osman

2014-06-01

Full Text Available MP2, DFT and CCSD methods with 6-311++G** and aug-cc-pvdz basis sets have been used to probe the structural changes and relative energies of E-prop-2-ynylideneamine (I, Z-prop-2-ynylideneamine (II, prop-1,2-diene-1-imine (III and vinyl cyanide (IV. The energy near-equivalence and provenance of preference of isomers and tautomers were investigated by NBO calculations using HF and B3LYP methods with 6-311++G** and aug-cc-pvdz basis sets. All substrates have Cs symmetry. The optimized geometries were found to be mainly theoretical method dependent. All elected levels of theory have computed I/II total energy of isomerization (ΔE of 1.707 to 3.707 kJ/mol in favour of II at 298.15 K. MP2 and CCSD methods have indicated clearly the preference of II over III; while the B3LYP functional predicted nearly similar total energies. All tested levels of theory yielded a global II/IV tautomerization total energy (ΔE of 137.3–148.4 kJ/mol in support of IV at 298.15 K. The negative values of ΔS indicated that IV is favoured at low temperature. At high temperature, a reverse tautomerization becomes spontaneous and II is preferred. The existence of II in space was debated through the interpretation and analysis of the thermodynamic and kinetic studies of this tautomerization reaction and the presence of similar compounds in the Interstellar Medium (ISM.

Theoretical and Experimental Analysis of Adsorption in Surface-based Biosensors

DEFF Research Database (Denmark)

Hansen, Rasmus

The present Ph.D. dissertation concerns the application of surface plasmon resonance (SPR) spectroscopy, which is a surface-based biosensor technology, for studies of adsorption dynamics. The thesis contains both experimental and theoretical work. In the theoretical part we develop the theory...... cell of the surface-based biosensor, in addition to the sensor surface, is investigated. In the experimental part of the thesis we use a Biacore SPR sensor to study lipase adsorption on model substrate surfaces, as well as competitive adsorption of lipase and surfactants. A part of the experimental...

Theoretical investigation into the existence of molecules in planetary nebulae

International Nuclear Information System (INIS)

Carlson, W.J.

1980-01-01

Calculations of chemical kinetic equilibrium molecular abundances in the neutral regions of planetary nebulae are presented. The development of these abundances during the expansion of the nebula is calculated. The physical parameters in the neutral regions following the formation of the nebula by the ejection of the envelope of a long peiod variable star have been taken from available dynamical models. Similarly, the temperature and luminosity of the central star as a function of time have been taken from available theoretical calculations. The thermal equilibrium has been solved independently. The temperatures in the shell and later in the condensations which develop are in the range from 30 to 250 K. Number densities range from 10 7 for the youngest model calculated to 2 x 10 4 for neutral condensations in a 10,000 year old nebula. It is shown that, for a typical nebula containing 0.2 Msub solar, molecules are expected to be the dominant form for only a short period early in the expansion phase. Subsequently, the condensations are not sufficiently optically thick to permit the continued existence of a preponderance of molecules. The molecular abundances in the later models are similar to those in diffuse interstellar clouds. The expectation arising from those results is that little molecular material will be injected into the interstellar medium by planetary nebulae. There is, however, a remarkable resemblance between the conditions in the model calculated at very early stages of the expansion and conditions deduced from observations for proto-planetary nebulae

Experimental and theoretical investigations of diffraction enhanced imaging

International Nuclear Information System (INIS)

Wang Junyue; Zhu Peiping; Yuan Qingxi; Huang Wanxia; Shu Hang; Chen Bo; Li Enrong; Liu Yijin; Hu Tiandou; Wu Ziyu

2007-01-01

This contribution investigates the effect on the imaging contrast of the small angle scattering and of the rocking curve in the entire angular range. We show that based on the small angle scattering properties, the reflectivity of the crystal analyzer and the rocking curve of the monochromator-analyzer, in a diffraction enhanced imaging (DEI) experimental setup the contrast of the image collected at the top of the rocking curve is always higher than that of the apparent absorption image. Moreover, our experimental data confirm that the quality of a refraction image is superior to a refraction-like image. In order to understand the observed behavior we introduce and discuss the contribution of a new term in the classical DEI equation

Experimental and theoretical investigations of diffraction enhanced imaging

Energy Technology Data Exchange (ETDEWEB)

Wang Junyue [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China); Zhu Peiping [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)], E-mail: zhupp@ihep.ac.cn; Yuan Qingxi; Huang Wanxia [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Shu Hang [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China); Chen Bo [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Li Enrong [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China); Liu Yijin; Hu Tiandou; Wu Ziyu [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

2007-09-21

This contribution investigates the effect on the imaging contrast of the small angle scattering and of the rocking curve in the entire angular range. We show that based on the small angle scattering properties, the reflectivity of the crystal analyzer and the rocking curve of the monochromator-analyzer, in a diffraction enhanced imaging (DEI) experimental setup the contrast of the image collected at the top of the rocking curve is always higher than that of the apparent absorption image. Moreover, our experimental data confirm that the quality of a refraction image is superior to a refraction-like image. In order to understand the observed behavior we introduce and discuss the contribution of a new term in the classical DEI equation.

Theoretical investigation of electron-positive ion/atom interactions

International Nuclear Information System (INIS)

Msezane, A.Z.

1992-01-01

Very brief summaries are given on three research topics. Electron impact elastic, excitation, and total cross sections for K were investigated by using elaborate Cl target wave functions in the close-coupling approximation. Photoionization cross sections from ground-state Na were calculated near the 2s 2 2p 5 3s and 2s2p 6 3s inner-shell thresholds; also, the photoionization cross sections of excited 3p 2 P o and 3d 2 D states were calculated with the R-matrix methodology near the 2s2p 6 3s thresholds. A numerical approach was developed to calculate the charge transfer matrix elements for ion-atom(ion) collisions; this was used for the proton-hydrogen collision problem as an illustration

Theoretical investigation of active sites at the corners of Mgcl 2 crystallites in supported ziegler-natta catalysts

KAUST Repository

Correa, Andrea; Credendino, Raffaele; Pater, Jochem T M; Morini, Giampiero; Cavallo, Luigi

2012-01-01

We present a theoretical study on possible models of catalytic active species corresponding to Ti-chloride species adsorbed at the corners of MgCl 2 crystallites. First we focused our efforts on the interaction between prototypes of three

Theoretical and Experimental Investigations of Highly Uprated Diesel Engine with Temperature Regulator of Supercharging Air

Directory of Open Access Journals (Sweden)

G. A. Vershina

2005-01-01

Full Text Available Mathematical model of a highly uprated diesel engine with turbo-supercharging and intercooler of supercharging air is given in die paper. Theoretical study based on the model has made it possible to design and test an intercooler with a temperature regulator of supercharging air. Test results prove efficiency of temperature regulation of supercharging air in operation of an engine at low loads with excess air factor more than 3.2.

A theoretical investigation on the neutral Cu(I) phosphorescent complexes with azole-based and phosphine mixed ligand

Science.gov (United States)

Ding, Xiao-Li; Shen, Lu; Zou, Lu-Yi; Ma, Ming-Shuo; Ren, Ai-Min

2018-04-01

A theoretical study on a series of neutral heteroleptic Cu(I) complexes with different azole-pyridine-based N^N ligands has been presented to get insight into the effect of various nitrogen atoms in the azole ring on photophysical properties. The results reveal that the highest occupied molecular orbital (HOMO) levels and the emission wavelengths of these complexes are mainly governed by the nitrogen atom number in azole ring. With the increasing number of nitrogen atom , the electron density distribution of HOMO gradually extend from the N^N ligand to the whole molecule, meanwhile, the improved contribution from Cu(d) orbits in HOMO results in an effective mixing of various charge transfermodes, and hence, the fast radiative decay(kr) and the slow non-radiative decay rate(knr) are achieved. The photoluminescence quantum yield (PLQY) show an apparent dependence on the nitrogen atom number in the five-membered nitrogen heterocycles. However, the increasing number of nitrogen atoms is not necessary for increasing PLQY. The complex 3 with 1,2,4-triazole-pyridine-based N^N ligands is considered to be a potential emitter with high phosphorescence efficiency. Finally, we hope that our investigations will contribute to systematical understanding and guiding for material molecular engineering.

Simple theoretical models for composite rotor blades

Science.gov (United States)

Valisetty, R. R.; Rehfield, L. W.

1984-01-01

The development of theoretical rotor blade structural models for designs based upon composite construction is discussed. Care was exercised to include a member of nonclassical effects that previous experience indicated would be potentially important to account for. A model, representative of the size of a main rotor blade, is analyzed in order to assess the importance of various influences. The findings of this model study suggest that for the slenderness and closed cell construction considered, the refinements are of little importance and a classical type theory is adequate. The potential of elastic tailoring is dramatically demonstrated, so the generality of arbitrary ply layup in the cell wall is needed to exploit this opportunity.

Laboratory, Computational and Theoretical Investigations of Ice Nucleation and its Implications for Mixed Phase Clouds

Science.gov (United States)

Yang, Fan

Ice particles in atmospheric clouds play an important role in determining cloud lifetime, precipitation and radiation. It is therefore important to understand the whole life cycle of ice particles in the atmosphere, e.g., where they come from (nucleation), how they evolve (growth), and where they go (precipitation). Ice nucleation is the crucial step for ice formation, and in this study, we will mainly focus on ice nucleation in the lab and its effect on mixed-phase stratiform clouds. In the first half of this study, we investigate the relevance of moving contact lines (i.e., the region where three or more phases meet) on the phenomenon of contact nucleation. High speed video is used to investigate heterogeneous ice nucleation in supercooled droplets resting on cold substrates under two different dynamic conditions: droplet electrowetting and droplet vibration. The results show that contact-line motion is not a sufficient condition to trigger ice nucleation, while locally curved contact lines that can result from contact-line motion are strongly related to ice nucleation. We propose that pressure perturbations due to locally curved contact lines can strongly enhance the ice nucleation rate, which gives another interpretation for the mechanism for contact nucleation. Corresponding theoretical results provide a quantitative connection between pressure perturbations and temperature, providing a useful tool for ice nucleation calculations in atmospheric models. In this second half of the study, we build a minimalist model for long lifetime mixed-phase stratiform clouds based on stochastic ice nucleation. Our result shows that there is a non-linear relationship between ice water contact and ice number concentration in the mixed-phase cloud, as long as the volume ice nucleation rate is constant. This statistical property may help identify the source of ice nuclei in mixed-phase clouds. In addition, results from Lagrangian ice particle tracking in time dependent fields

Theoretical models for the muon spectrum at sea level

International Nuclear Information System (INIS)

Abdel-Monem, M.S.; Benbrook, J.R.; Osborne, A.R.; Sheldon, W.R.

1975-01-01

The absolute vertical cosmic ray muon spectrum is investigated theoretically. Models of high energy interactions (namely, Maeda-Cantrell (MC), Constant Energy (CE), Cocconi-Koester-Perkins (CKP) and Scaling Models) are used to calculate the spectrum of cosmic ray muons at sea level. A comparison is made between the measured spectrum and that predicted from each of the four theoretical models. It is concluded that the recently available measured muon differential intensities agree with the scaling model for energies less than 100 GeV and with the CKP model for energies greater than 200 GeV. The measured differential intensities (Abdel-Monem et al.) agree with scaling. (orig.) [de

Structural and theoretical investigations of 3,4,5-triamino-1,2,4-triazolium salts

Energy Technology Data Exchange (ETDEWEB)

Drake, Gregory W. [Propulsion Research Laboratory XD22, Marshall Space Flight Center, AL 35812 (United States); Hawkins, Tommy W.; Hall, Leslie A.; Boatz, Jerry A.; Brand, Adam J. [AFRL/PRSP Space and Missile Propulsion Division, 10 East Saturn Boulevard, Edwards AFB, CA 93524 (United States)

2005-10-01

Reactions using the high nitrogen heterocycle 3,4,5-triamino-1,2,4-triazole (guanazine) with strong acids (HNO{sub 3}, HClO{sub 4}, and ''HN(NO{sub 2}){sub 2}'') resulted in a family of highly stable salts. All of the salts were characterized using spectroscopic as well as single crystal X-ray diffraction studies. The X-ray structures were compared to that obtained from theoretical calculations (MP2/6-311+G(d, p) level). Initial safety testing (impact, friction) was carried out on all of the new materials. (Abstract Copyright [2005], Wiley Periodicals, Inc.)

Theoretical physics 8 statistical physics

CERN Document Server

Nolting, Wolfgang

2018-01-01

This textbook offers a clear and comprehensive introduction to statistical physics, one of the core components of advanced undergraduate physics courses. It follows on naturally from the previous volumes in this series, using methods of probability theory and statistics to solve physical problems. The first part of the book gives a detailed overview on classical statistical physics and introduces all mathematical tools needed. The second part of the book covers topics related to quantized states, gives a thorough introduction to quantum statistics, followed by a concise treatment of quantum gases. Ideally suited to undergraduate students with some grounding in quantum mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successf...

Theoretical and experimental investigations of the thermo-hydraulics of deformed wire-wrapped bundles in nominal flow conditions

International Nuclear Information System (INIS)

Leteinturier, D.; Cartier, L.

1979-01-01

Theoretical and experimental studies undertaken in CEN Cadarache on deformed subassemblies are presented. After the mainlines description of this program first temperature distribution results are given on an in-pile experiment in RAPSODIE (61 pins). Comparison with calculation is made

An experimental and theoretical investigation of the mechanical behavior of multilayer initially curved microplates under electrostatic actuation

KAUST Repository

Saghir, Shahid; Ilyas, Saad; Jaber, Nizar; Younis, Mohammad I.

2017-01-01

of the microplate. We compare the theoretical results with experimental data and show excellent agreement among the results. We also examine the effect of the initial rise on the natural frequencies of first three symmetric-symmetric modes of the plate.

An experimental and theoretical investigation of novel configurations of solar ponds for use in Iraq.

OpenAIRE

Sayer, Asaad Hameed

2017-01-01

Solar energy is likely to be the energy of the future; solar ponds, especially salinity gradient solar ponds (SGSPs), facilitate simple and cost-effective thermal energy storage. Research on maximising their potential is of particular relevance to developing countries, which often have an abundance of solar energy and a critical need for increased power supplies. For this research, a theoretical model for heat transfer in a SGSP was developed to study the energy balance in the three separate ...

Experimental and theoretical investigations on the dynamic response of EBR-II ducts under pressure pulse loading

International Nuclear Information System (INIS)

Chopra, P.S.; Srinivas, S.

1975-01-01

In order to assess the potential damage to hexagonal subassembly ducts (cans) that may result from rapid gas release from a failed element the EBR-II project has conducted experiments and analyses. Additional experimental and analytical investigations are now being conducted to assure fail-safety of the ducts. Fail-safety is defined as the ability of a duct to withstand pressure pulses from failed elements during all reactor conditions without damage to adjacent ducts or any other problems in fuel handling. The results of 93 EBR-II duct tests conducted primarily by Koenig have been reported previously. The results of empirical correlations of some of these tests to determine the influence of several variables on the pressure pulse experienced by a duct and on the duct deformation are presented. The variables include the type of gas contained in the simulated element (tube), the element and duct materials, the presence or absence of flow restrictors in the element, and the way gas was released. 8 references. (auth)

Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

Science.gov (United States)

Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

2015-02-01

The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.

Experimental and Theoretical Investigations of Glass Surface Charging Phenomena

Science.gov (United States)

Agnello, Gabriel

Charging behavior of multi-component display-type (i.e. low alkali) glass surfaces has been studied using a combination of experimental and theoretical methods. Data obtained by way of a Rolling Sphere Test (RST), streaming/zeta potential and surface energy measurements from commercially available display glass surfaces (Corning EAGLE XGRTM and Lotus(TM) XT) suggest that charge accumulation is highly dependent on surface treatment (chemical and/or physical modification) and measurement environment, presumably through reactionary mechanisms at the surface with atmospheric moisture. It has been hypothesized that water dissociation, along with the corresponding hydroxylation of the glass surface, are important processes related to charging in glass-metal contact systems. Classical Molecular Dynamics (MD) simulations, in conjunction with various laboratory based measurements (RST, a newly developed ElectroStatic Gauge (ESG) and Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS)) on simpler Calcium AluminoSilicate (CAS) glass surfaces were used to further explore these phenomena. Analysis of simulated high-silica content (≥50%) (CAS) glass structures suggest that controlled variation of bulk chemistry can directly affect surface defect concentrations, such as non-bridging oxygen (NBO), which can be suitable high-energy sites for hydrolysis-type reactions to occur. Calculated NBO surface concentrations correlate well with charge based measurements on laboratory fabricated CAS surfaces. The data suggest that a directional/polar shift in contact-charge transfer occurs at low silica content (≤50%) where the highest concentrations of NBOs are observed. Surface charging sensitivity with respect to NBO concentration decreases as the relative humidity of the measurement environment increases; which should be expected as the highly reactive sites are progressively covered by liquid water layers. DRIFTS analysis of CAS powders expand on this analysis showing

Towards A Theoretical Biology: Reminiscences

Indian Academy of Sciences (India)

engaged in since the start of my career at the University of Chicago. Theoretical biology was ... research on theoretical problems in biology. Waddington, an ... aimed at stimulating the development of such a theoretical biology. The role the ...

Hybrid rocket engine, theoretical model and experiment

Science.gov (United States)

Chelaru, Teodor-Viorel; Mingireanu, Florin

2011-06-01

The purpose of this paper is to build a theoretical model for the hybrid rocket engine/motor and to validate it using experimental results. The work approaches the main problems of the hybrid motor: the scalability, the stability/controllability of the operating parameters and the increasing of the solid fuel regression rate. At first, we focus on theoretical models for hybrid rocket motor and compare the results with already available experimental data from various research groups. A primary computation model is presented together with results from a numerical algorithm based on a computational model. We present theoretical predictions for several commercial hybrid rocket motors, having different scales and compare them with experimental measurements of those hybrid rocket motors. Next the paper focuses on tribrid rocket motor concept, which by supplementary liquid fuel injection can improve the thrust controllability. A complementary computation model is also presented to estimate regression rate increase of solid fuel doped with oxidizer. Finally, the stability of the hybrid rocket motor is investigated using Liapunov theory. Stability coefficients obtained are dependent on burning parameters while the stability and command matrixes are identified. The paper presents thoroughly the input data of the model, which ensures the reproducibility of the numerical results by independent researchers.

The 1989 progress report: theoretical Physics

International Nuclear Information System (INIS)

Laval, G.

1989-01-01

The 1989 progress report of the laboratory of theoretical Physics of the Polytechnic School (France) is presented. The investigations reported concern the following subjects: the transport of a passive vector by a flow, the conformal field theories, the dynamics of wetting, the electromagnetic properties of composite materials, the neutrino oscillations, the heavy ion collision phenomenology, the laser-plasma interaction, the construction of a code for simulating the evolution of magnetohydrodynamic instabilities in plasmas. The published papers, the conferences and the Laboratory staff are listed [fr

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

Is It Necessary to Articulate a Research Methodology When Reporting on Theoretical Research?

Directory of Open Access Journals (Sweden)

Juliana Smith

2017-05-01

Full Text Available In this paper the authors share their insights on whether it is necessary to articulate a research methodology when reporting on theoretical research. Initially the authors, one being a supervisor and the other, a PhD student and a colleague, were confronted with the question during supervision and writing of a thesis on theoretical research. Reflection on the external examiners’ reports about whether a research methodology for theoretical research is necessary prompted the writing of this paper. In order to answer the question, the characteristics of theoretical research are clarified and contrasting views regarding the necessity or not of including a research methodology section in such a thesis, are examined. The paper also highlights the justification for including a research methodology in a thesis that reports on theoretical research, investigates the soundness of such justification and finally draws conclusions on the matter.

Experimental and theoretical investigation of the effect of SiO2 content in gate dielectrics on work function shift induced by nanoscale capping layers

KAUST Repository

Caraveo-Frescas, J. A.; Wang, H.; Schwingenschlö gl, Udo; Alshareef, Husam N.

2012-01-01

The impact of SiO2 content in ultrathin gate dielectrics on the magnitude of the effective work function (EWF) shift induced by nanoscale capping layers has been investigated experimentally and theoretically. The magnitude of the effective work function shift for four different capping layers (AlN, Al2O3, La2O3, and Gd2O3) is measured as a function of SiO2 content in the gate dielectric. A nearly linear increase of this shift with SiO2 content is observed for all capping layers. The origin of this dependence is explained using density functional theory simulations.

Experimental and theoretical investigation of the effect of SiO2 content in gate dielectrics on work function shift induced by nanoscale capping layers

KAUST Repository

Caraveo-Frescas, J. A.

2012-09-10

The impact of SiO2 content in ultrathin gate dielectrics on the magnitude of the effective work function (EWF) shift induced by nanoscale capping layers has been investigated experimentally and theoretically. The magnitude of the effective work function shift for four different capping layers (AlN, Al2O3, La2O3, and Gd2O3) is measured as a function of SiO2 content in the gate dielectric. A nearly linear increase of this shift with SiO2 content is observed for all capping layers. The origin of this dependence is explained using density functional theory simulations.

Investigation of propagation dynamics of truncated vector vortex beams.

Science.gov (United States)

Srinivas, P; Perumangatt, C; Lal, Nijil; Singh, R P; Srinivasan, B

2018-06-01

In this Letter, we experimentally investigate the propagation dynamics of truncated vector vortex beams generated using a Sagnac interferometer. Upon focusing, the truncated vector vortex beam is found to regain its original intensity structure within the Rayleigh range. In order to explain such behavior, the propagation dynamics of a truncated vector vortex beam is simulated by decomposing it into the sum of integral charge beams with associated complex weights. We also show that the polarization of the truncated composite vector vortex beam is preserved all along the propagation axis. The experimental observations are consistent with theoretical predictions based on previous literature and are in good agreement with our simulation results. The results hold importance as vector vortex modes are eigenmodes of the optical fiber.

Game Theoretical Approach to Supply Chain Microfinance

OpenAIRE

Sim , Jaehun; Prabhu , Vittaldas ,

2013-01-01

Part 1: Sustainable Production; International audience; This paper considers a supply chain microfinance model in which a manufacturer acts as a lender and a raw material supplier as a borrower. Using a game theoretical analysis, the study investigates how investment levels, raw material prices, and profit margins are influenced by loan interest rates under two types of decentralized channel policies: manufacturer Stackelberg and vertical Nash game. In addition, the study shows how the profit...

Atomic structure investigation of ionized krypton

International Nuclear Information System (INIS)

Kotze, P.B.

1981-12-01

The experimental lifetimes of ionized Krypton are discussed. Theoretical, the Coulomb approximation proves to be a reliable tool for the performance of calculations in Krypton II, where in general good agreement between experimental and theoretical lifetimes is reached, but its vulnerability is exposed in the case of Krypton III, where only results concerning levels with a 4p 3 ( 4 S 0 ) parent core can be obtained. Although the single configuration Hartree-Fock approximation turns out to be an adequate way of obtaining wave functions of excited states in Krypton III, cancellation effects resulting from configuration-interaction mixing, make the calculated transition probabilities in Krypton II less reliable. Previous work on configuration-interaction effects in the spectrum of Krypton II (El 76a, El 76b) reveals that good agreement between experimental and theoretical results can be obtained. A systematic theoretical analysis based on the multi-configurarion Hartree-Fock approximation to account for configuration-interaction effects should contribute a great deal to the existing knowledge of the energy spectra of ionized atoms

Experimental investigation of the suitability of the track structure theory in describing the relative effectiveness of high-let irradiation of physical radiation detectors

International Nuclear Information System (INIS)

Hansen, J.W.

1984-11-01

The radiation effectiveness of heavy charged particles relative to radiations of fast electrons, x-rays, and gamma rays has been studied experimentally as well as theoretically for detectors of a thin nylon-based radiation-sensitive film and for the amino acid alanine. Experimental data have been compared with calculated data derived from a theoretical model describing the track structure of heavy charged particles. The experimental work comprises dose-response characteristics from 60 Co γ-rays, 4- and 16-MV x-rays, 6-,10-, and 20-MeV electrons, and 3-, 6-, and 16-MeV protons, 10- and 20-MeV α-particles, 21-MeV 7 Li ions, 42-MeV 14 N ions, 64-MeV 16 O ions, and 80-MeV 32 S ions. The theoretical work presented here concerns an investigation and modification of parameters involved in the calculations, based on results obtained through the present experiments and published results from other investigators. This report summarizes results already published or accepted for publication, attaches an appendix, and includes results not previously presented. (author)

Theoretical relation between halo current-plasma energy displacement/deformation in EAST

Science.gov (United States)

Khan, Shahab Ud-Din; Khan, Salah Ud-Din; Song, Yuntao; Dalong, Chen

2018-04-01

In this paper, theoretical model for calculating halo current has been developed. This work attained novelty as no theoretical calculations for halo current has been reported so far. This is the first time to use theoretical approach. The research started by calculating points for plasma energy in terms of poloidal and toroidal magnetic field orientations. While calculating these points, it was extended to calculate halo current and to developed theoretical model. Two cases were considered for analyzing the plasma energy when flows down/upward to the diverter. Poloidal as well as toroidal movement of plasma energy was investigated and mathematical formulations were designed as well. Two conducting points with respect to (R, Z) were calculated for halo current calculations and derivations. However, at first, halo current was established on the outer plate in clockwise direction. The maximum generation of halo current was estimated to be about 0.4 times of the plasma current. A Matlab program has been developed to calculate halo current and plasma energy calculation points. The main objective of the research was to establish theoretical relation with experimental results so as to precautionary evaluate the plasma behavior in any Tokamak.

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...

Theoretical and experimental investigation of atomic radiative lifetimes and hyperfine structures

International Nuclear Information System (INIS)

Joensson, Per.

1992-01-01

Atomic radiative lifetimes and hyperfine structures as well as other properties, such as total energy and specific mass shift, have been studied theoretically and experimentally. Computer programs to calculate hyperfine structure constants from non-relativistic multiconfiguration Hartree-Fock (MCHF) and relativistic multi-configuration Dirac-Fock (MCDF) wavefunctions have been written. Using these programs large-scale calculations of hyperfine structures in lithium and sodium have been performed. It is shown, that the MCHF method is able to predict hyperfine structures to an accuracy of a few per mille in lithium, whereas for the more complex hyperfine structures to an accuracy of a few per mille in lithium, whereas for the more complex sodium atom an accuracy of a few per cent is obtainable. For lithium convergence of the total energy, ionization energy, specific mass shift and hyperfine parameters has been studied with the MCHF method. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay curves following VUV excitation, the radiative lifetimes and hyperfine structures of the 7p 2 P states in silver were measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest P states in sodium and silver

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 expectations for the muon's electric dipole moment

International Nuclear Information System (INIS)

Feng, Jonathan L.; Matchev, Konstantin T.; Shadmi, Yael

2001-01-01

We examine the muon's electric dipole moment d μ from a variety of theoretical perspectives. We point out that the reported deviation in the muon's g-2 can be due partially or even entirely to a new physics contribution to the muon's electric dipole moment. In fact, the recent g-2 measurement provides the most stringent bound on d μ to date. This ambiguity could be definitively resolved by the dedicated search for d μ recently proposed. We then consider both model-independent and supersymmetric frameworks. Under the assumptions of scalar degeneracy, proportionality, and flavor conservation, the theoretical expectations for d μ in supersymmetry fall just below the proposed sensitivity. However, nondegeneracy can give an order of magnitude enhancement, and lepton flavor violation can lead to d μ ∼10 -22 e cm, two orders of magnitude above the sensitivity of the d μ experiment. We present compact expressions for leptonic dipole moments and lepton flavor violating amplitudes. We also derive new limits on the amount of flavor violation allowed and demonstrate that approximations previously used to obtain such limits are highly inaccurate in much of parameter space

Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

Czech Academy of Sciences Publication Activity Database

Rubeš, M.; Grajciar, L.; Bludský, Ota; Wiersum, A. D.; Llewellyn, P. L.; Nachtigall, P.

2012-01-01

Roč. 13, č. 2 (2012), s. 488-495 ISSN 1439-4235 R&D Projects: GA MŠk LC512 Grant - others:GA MŠk(CZ) 7E09111; 7th framework programme(XE) 228862 Institutional research plan: CEZ:AV0Z40550506 Keywords : ab initio calculations * adsorption * density functional calculations * metal-organic frameworks * microcalorimetry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.349, year: 2012

Theoretical physics 1 classical mechanics

CERN Document Server

Nolting, Wolfgang

2016-01-01

This textbook offers a clear and comprehensive introduction to classical mechanics, one of the core components of undergraduate physics courses. The book starts with a thorough introduction to the mathematical tools needed, to make this textbook self-contained for learning. The second part of the book introduces the mechanics of the free mass point and details conservation principles. The third part expands the previous to mechanics of many particle systems. Finally the mechanics of the rigid body is illustrated with rotational forces, inertia and gyroscope movement. Ideally suited to undergraduate students in their first year, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this series...

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

Theoretical investigations on improving performance of cooling systems for fuel cell vehicles; Theoretische Untersuchungen zur Kuehlleistungssteigerung durch innovative Kuehlsysteme fuer Brennstoffzellen-Elektrofahrzeuge

Energy Technology Data Exchange (ETDEWEB)

Reichler, Mark

2008-04-01

In this work theoretical investigations are carried out for cooling systems, which are used in fuel cell vehicles. This work focuses mainly on the capability of increasing the heat rejection rate by using new alternative cooling systems and by improving the conventional cooling system. Fuel cell vehicles have a higher demand of heat rejection to the ambient than comparable vehicles with combustion engine. The performance of conventional liquid cooling systems, especially at high loads and high ambient temperatures, is often not sufficient anymore. Hence, cooling systems with improved performance are necessary for fuel cell vehicles. The investigations in this work are based on DaimlerChrysler's ''A-Class'' having a PEM-Fuel Cell system integrated. Specific computational models are developed for radiators and condensers to evaluate the performance of different cooling concepts. The models are validated with experimental data. Based on an intensive investigation in the open literature the state of the art of cooling systems for fuel cell vehicles is depicted. Furthermore new cooling concepts as an alternative to the liquid cooling system are presented. The method of cooling the fuel cell by using two-phase transition shows the greatest capability to increase the cooling performance. Hence, this concept is investigated in detail. Two different concepts with three different refrigerants (R113, R245fa und R236fa) are analyzed. Cooling performance of this concept shows improvement of 18.2 up to 32.6 % compared to the conventional liquid cooling system. Thus, a two phase cooling system represents an alternative cooling system for fuel cell vehicles, which should be closer investigated by experiments. (orig.)

Theoretical investigation of OCN− adsorption onto boron nitride nanotubes

International Nuclear Information System (INIS)

Soltani, Alireza; Ahmadian, Nasim; Amirazami, Abolfazl; Masoodi, Anis; Lemeski, E. Tazikeh; Moradi, Ali Varasteh

2012-01-01

Highlights: ► Adsorption behavior of OCN − on (6, 0) and (8, 0) BNNTs based on density functional theory. ► OCN − is strongly bound to BNNTs in corresponding configurations. ► The effect of the OCN − adsorption on the geometries and electronic properties of related BNNTs is investigated. ► BNNTs is suggested as superior sensor for OCN − comparing with CNTs. - Abstract: First-principles calculations based on density functional theory (DFT) method are used to investigate the adsorption properties of OCN − on H-capped zigzag and armchair single-walled BN nanotubes (BNNTs). The results indicate that OCN − is strongly bound to the outer surface of zigzag (6, 0) BNNTs in comparison with armchair (5, 5) BNNT. Binding energy and equilibrium distance corresponding to the most stable configuration are found to be −486.79 kJ mol −1 and 1.526 Å, respectively being typical for the chemisorptions. Energy gap, dipole moment, natural atomic orbital occupancies and global indices for most stable configuration are calculated. Furthermore, the effect of the OCN − adsorption on the geometries and electronic properties of related BNNT is also studied. The calculated density of states (DOS) reveals that there is a significant orbital hybridization between two species in adsorption process being an evidence of strong interaction. Therefore, one can conclude that BNNTs play an important role as suitable sensor.

A theoretical and spectroscopic study of co-amorphous naproxen and indomethacin

DEFF Research Database (Denmark)

Löbmann, Korbinian; Laitinen, Riikka; Grohganz, Holger

2013-01-01

. In this study, the co-amorphous drug mixture containing naproxen (NAP) and indomethacin (IND) was investigated using infrared spectroscopy (IR) and quantum mechanical calculations. The structures of both drugs were optimized as monomer, homodimer and heterodimer using density functional theory and used...... for the calculation of IR spectra. Conformational analysis confirmed that the optimized structures were suitable for the theoretical prediction of the spectra. Vibrational modes from the calculation could be matched with experimentally observed spectra for crystalline and amorphous NAP and IND, and it could be shown...... that both drugs exist as homodimers in their respective individual amorphous form. With the results from the experimental single amorphous drugs and theoretical homodimers, a detailed analysis of the experimental co-amorphous and theoretical heterodimer spectra was performed and evaluated. It is suggested...

Differences between previously married and never married 'gay' men: family background, childhood experiences and current attitudes.

Science.gov (United States)

Higgins, Daryl J

2004-01-01

Despite a large body of literature on the development of sexual orientation, little is known about why some gay men have been (or remain) married to a woman. In the current study, a self-selected sample of 43 never married gay men ('never married') and 26 gay men who were married to a woman ('previously married') completed a self-report questionnaire. Hypotheses were based on five possible explanations for gay men's marriages: (a) differences in sexual orientation (i.e., bisexuality); (b) internalized homophobia; (c) religious intolerance; (d) confusion created because of childhood/adolescent sexual experiences; and/or (e) poor psychological adjustment. Previously married described their families' religious beliefs as more fundamentalist than never married. No differences were found between married' and never married' ratings of their sexual orientation and identity, and levels of homophobia and self-depreciation. Family adaptability and family cohesion and the degree to which respondents reported having experienced child maltreatment did not distinguish between previously married and never married. The results highlight how little is understood of the reasons why gay men marry, and the need to develop an adequate theoretical model.

Predictive factors for the development of diabetes in women with previous gestational diabetes mellitus

DEFF Research Database (Denmark)

Damm, P.; Kühl, C.; Bertelsen, Aksel

1992-01-01

OBJECTIVES: The purpose of this study was to determine the incidence of diabetes in women with previous dietary-treated gestational diabetes mellitus and to identify predictive factors for development of diabetes. STUDY DESIGN: Two to 11 years post partum, glucose tolerance was investigated in 241...... women with previous dietary-treated gestational diabetes mellitus and 57 women without previous gestational diabetes mellitus (control group). RESULTS: Diabetes developed in 42 (17.4%) women with previous gestational diabetes mellitus (3.7% insulin-dependent diabetes mellitus and 13.7% non...... of previous patients with gestational diabetes mellitus in whom plasma insulin was measured during an oral glucose tolerance test in late pregnancy a low insulin response at diagnosis was found to be an independent predictive factor for diabetes development. CONCLUSIONS: Women with previous dietary...

Theoretical and experimental investigations into rare earth oxides behaviour during out of furnace treatment

International Nuclear Information System (INIS)

Vishkarev, A.F.; Smirnov, B.V.; Krup, Yu.M.

1987-01-01

Theoretical model is developed and technology of metal desulfuration and modification by rear earth metals is tested during out of furnace vacuum treatment, the testing of which has demonstrated its high efficiency. 16KhN3MA steel was melted in 120-t open-hearth furnaces under tapping with treatment by synthetic lime-aluminous slag and subsequent ladle degassing by circulation technique. At the early stage of degassing process cerium oxides together with aluminium were introduced into the vacuum chamber in the quantities of 2.0 and 0.2 kg/t respectively. Two meltings ere performed. Sulfur content in steel reduced from 0.017 and 0.018 up to 0.007 and 0.006%

Theoretical Investigation of the Effects of Atmospheric Gravity Waves on the Hydroxyl Emissions of the Atmosphere.

Science.gov (United States)

1979-12-31

of response etc. have been treated by Thome (1968), Testud and Francois (1971), Klostermeyer (1972a,b) and Porter and Tuan (1974). With the ex...and provided a suitable physical -2- -- 2 - -- explanation. Subsequent theoretical papers by Testud and Francois (1971), Klostermeyer (1971a,b) and...01 airglow emission intensity on Oct. 28-29, 1961, Nature 195, 481-482 (1962). (26) Testud , J. and P. Francois, Importance of diffusion processes in

Nanoscale thermal transport: Theoretical method and application

Science.gov (United States)

Zeng, Yu-Jia; Liu, Yue-Yang; Zhou, Wu-Xing; Chen, Ke-Qiu

2018-03-01

With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property. Project supported by the Nation Key Research and Development Program of China (Grant No. 2017YFB0701602) and the National Natural Science Foundation of China (Grant No. 11674092).

Theoretical investigation of the thermodynamic properties of metallic thin films

International Nuclear Information System (INIS)

Hung, Vu Van; Phuong, Duong Dai; Hoa, Nguyen Thi; Hieu, Ho Khac

2015-01-01

The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks

Theoretical investigation of the thermodynamic properties of metallic thin films

Energy Technology Data Exchange (ETDEWEB)

Hung, Vu Van [Vietnam Education Publishing House, 81 Tran Hung Dao, Hanoi (Viet Nam); Phuong, Duong Dai [Hanoi National University of Education, 136 Xuan Thuy, Hanoi (Viet Nam); Hoa, Nguyen Thi [University of Transport and Communications, Lang Thuong, Dong Da, Hanoi (Viet Nam); Hieu, Ho Khac, E-mail: hieuhk@duytan.edu.vn [Institute of Research and Development, Duy Tan University, K7/25 Quang Trung, Danang (Viet Nam)

2015-05-29

The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks.

Investigative Journalism: global perspectives

OpenAIRE

Price, Stuart

2017-01-01

This volume contains the work of nine members or associates of the Media Discourse Group. Investigative Journalism: Global Perspectives presents a theoretical and practical guide to contemporary international investigative journalism to outline principles of modern investigative work in the digital world. A diverse range of contributions from academics, journalists, and activists interrogate wide ranging issues such as state power, freedom of speech and social justice, as well as exploring...

Homicide and domestic violence. Are there different psychological profiles mediated by previous exerted on the victim?

Directory of Open Access Journals (Sweden)

Montserrat Yepes

2009-07-01

Full Text Available A sample of 46 men was evaluated with the DAPP (Questionnaire of Domestic Aggressor Psychological Profile. All were inmates convicted for various degrees of violence against their wives in different prisons. The sample was divided into three groups: homicides without previous violence against their wives (H (n=11, homicides with previous violence (VH (n=9 and domestic batterers without previous homicide attempts against their partners (B (n=26. The aim of the study was to analyze the possible existence of three different kinds of profiles and more specifically if it’s possible to obtain an independent profile for domestic homicides with previous episodes of violence against their wives. The results neither confirm the hypothesis as whole nor for the violent homicides. However, differences between groups were obtained in the admission and description of the facts, in the risk of future violence, in some sociodemographical characteristics (i.e., level of education, social status, in the couple relationship, in the dissatisfaction concerning the unachieved ideal woman, in the use of extreme physical force during the aggression, the time of the first aggression, the use of verbal threats during the aggression, explanation of the events to the family and the period of time between the beginning of the romantic relationship and the manifestation of violence. The implications of the results for the theoretical frameworks proposed and future research are discussed.

Study of mass and momentum transfer in diesel sprays based on X-ray mass distribution measurements and on a theoretical derivation

Energy Technology Data Exchange (ETDEWEB)

Desantes, J.M.; Salvador, F.J.; Lopez, J.J.; Morena, J. de la [Universidad Politecnica de Valencia, CMT-Motores Termicos, Valencia (Spain)

2011-02-15

In this paper, a research aimed at quantifying mass and momentum transfer in the near-nozzle field of diesel sprays injected into stagnant ambient air is reported. The study combines X-ray measurements for two different nozzles and axial positions, which provide mass distributions in the spray, with a theoretical model based on momentum flux conservation, which was previously validated. This investigation has allowed the validation of Gaussian profiles for local fuel concentration and velocity near the nozzle exit, as well as the determination of Schmidt number at realistic diesel spray conditions. This information could be very useful for those who are interested in spray modeling, especially at high-pressure injection conditions. (orig.)

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 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 investigation of metal magnetic memory testing technique for detection of magnetic flux leakage signals from buried defect

Science.gov (United States)

Xu, Kunshan; Qiu, Xingqi; Tian, Xiaoshuai

2018-01-01

The metal magnetic memory testing (MMMT) technique has been extensively applied in various fields because of its unique advantages of easy operation, low cost and high efficiency. However, very limited theoretical research has been conducted on application of MMMT to buried defects. To promote study in this area, the equivalent magnetic charge method is employed to establish a self-magnetic flux leakage (SMFL) model of a buried defect. Theoretical results based on the established model successfully capture basic characteristics of the SMFL signals of buried defects, as confirmed via experiment. In particular, the newly developed model can calculate the buried depth of a defect based on the SMFL signals obtained via testing. The results show that the new model can successfully assess the characteristics of buried defects, which is valuable in the application of MMMT in non-destructive testing.

Theoretical interpretation of SCARABEE single pin in-pile boiling experiments

International Nuclear Information System (INIS)

Struwe, D.; Bottoni, M.; Fries, W.; Elbel, H.; Angerer, G.

1977-01-01

In the framework of LMFBR safety analysis a theoretical interpretation of some of the most representative of the single pin experiments of the in-pile SCARABEE project has been performed from both viewpoints of thermohydraulic and fuel behaviour using the computer codes CAPRI-2 and SATURN-1. The analysis is aimed at investigating the pin behavior from the preirradiation history, through the observed sequence of events following a coolant mass flow reduction from boiling inception up to pin breakdown. A comparison of theoretical results with experimentally recorded data has allowed a deeper insight into the peculiar features of the experiments and enabled a valuable code verification. (Auth.)

Angle-resolved photoemission in high Tc cuprates from theoretical viewpoints

International Nuclear Information System (INIS)

Tohyama, T.; Maekawa, S.

2000-01-01

The angle-resolved photoemission (ARPES) technique has been developed rapidly over the last decade, accompanied by the improvement of energy and momentum resolutions. This technique has been established as the most powerful tool to investigate the high T c cuprate superconductors. We review recent ARPES data on the cuprates from a theoretical point of view, with emphasis on the systematic evolution of the spectral weight near the momentum (π, 0) from insulator to overdoped systems. The effects of charge stripes on the ARPES spectra are also reviewed. Some recent experimental and theoretical efforts to understand the superconducting state and the pseudogap phenomenon are discussed. (author)

Theoretical comparison of solar water/space-heating combi systems and stratification design options

DEFF Research Database (Denmark)

Andersen, Elsa; Furbo, Simon

2007-01-01

A theoretical analysis of differently designed solar combi systems is performed with weather data from the Danish Design Reference Year (55ºN). Three solar combi system designs found on the market are investigated. The investigation focuses on the influence of stratification on the thermal perfor...

Theoretical investigations on two-phase flow instability in parallel channels under axial non-uniform heating

International Nuclear Information System (INIS)

Lu, Xiaodong; Wu, Yingwei; Zhou, Linglan; Tian, Wenxi; Su, Guanghui; Qiu, Suizheng; Zhang, Hong

2014-01-01

Highlights: • We developed a model based on homogeneous flow model to analyze two-phase flow instability in parallel channels. • The influence of axial non-uniform heating on the system stability has been investigated. • Influences of various factors on system instability under cosine heat flux have been studied. • The system under top-peaked heat flux is the most stable system. - Abstract: Two-phase flow instability in parallel channels heated by axial non-uniform heat flux has been theoretically studied in this paper. The system control equations of parallel channels were established based on the homogeneous flow model in two-phase region. Semi-implicit finite-difference scheme and staggered mesh method were used to discretize the equations, and the difference equations were solved by chasing method. Cosine, bottom-peaked and top-peaked heat fluxes were used to study the influence of non-uniform heating on two-phase flow instability of the parallel channels system. The marginal stability boundaries (MSB) of parallel channels and three-dimensional instability spaces (or instability reefs) under different heat flux conditions have been obtained. Compared with axial uniform heating, axial non-uniform heating will affect the system stability. Cosine and bottom-peaked heat fluxes can destabilize the system stability in high inlet subcooling region, while the opposite effect can be found in low inlet subcooling region. However, top-peaked heat flux can enhance the system stability in the whole region. In addition, for cosine heat flux, increasing the system pressure or inlet resistance coefficient can strengthen the system stability, and increasing the heating power will destabilize the system stability. The influence of inlet subcooling number on the system stability is multi-valued under cosine heat flux

Detection of Hg2+ ions in aqueous medium using an indole-based fluorescent probe: Experimental and theoretical investigations

Czech Academy of Sciences Publication Activity Database

Joshi, S.; Kumari, S.; Sarmah, Amrit; Pant, D. D.; Sakhuja, R.

2017-01-01

Roč. 248, Dec (2017), s. 668-677 ISSN 0167-7322 Institutional support: RVO:61388963 Keywords : coumarin * chemosensor * fluorescence * quenching * mercury * DFT calculations Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.648, year: 2016

Experimental and theoretical burnup investigations on model arrangements with solid burnable poisons

International Nuclear Information System (INIS)

Ahlf, J.; Anders, D.; Greim, L.; Knoth, J.; Kolb, M.; Mittelstaedt, B.; Mueller, A.; Schwenke, H.

1975-01-01

It is the scope of the two experiments here to improve the methods for computation and measurement as well as the experimental technique appropriate to predict the burnable poison rod burn-up with sufficient accuracy. In the first experiment two nine-rod bundles in a 3 x 3 arrangement are irradiated during several irradiation periods in the research reactor Geesthacht. Each bundle consists of eight outer rods containing fuel and one inner rod containing poison (B 10 or Cd 113). The burn-up of the fuel and the burnable poison is measured by non-destructive methods after each irradiation period and then compared with results of a burn-up calculation. In the second experiment two poison rods with different cadmium concentrations and one rod containing boron are irradiated during several irradiation periods in the research reactor Geesthacht. The burn-up is determined after each irradiation period by reactivity measurements and its result compared to computed effective absorption cross-sections of the rods by aid of a calibration curve. For both experiments the experimental and theoretical results for the poison burn-up are found to be within the error limits of the measurements. (orig.) [de

Experimental and theoretical investigations on solid burnable poison burnup of model arrangements

International Nuclear Information System (INIS)

Ahlf, J.; Anders, D.; Greim, L.; Knoth, J.; Kolb, M.; Mittelstaedt, B.; Mueller, A.; Schwenke, H.

1975-01-01

It is the scope of the two experiments reported here to improve the methods for computation and measurement as well as the experimental technique appropriate to predict the burnable poison rod burn-up with sufficient accuracy. In the first experiment two nine-rod bundles in a 3 x 3 arrangement are irradiated during several irradiation periods in the research reactor Geesthacht. Each bundle consists of eight outer rods containing fuel and one inner rod containing poison (B 10 or Cd 113). The burn-up of the fuel and the burnable poison is measured by non-destructive methods after each irradiation period and then compared with results of a burn-up calculation. In the second experiment two poison rods with different cadmium concentrations and one rod containing boron are irradiated during several irradiation periods in the research reactor Geesthacht. The burn-up is determined after each irradiation period by reactivity measurements and its result compared to computed effective absorption cross-sections of the rods by aid of a calibration curve. For both experiments the experimental and theoretical results for the poison burn-up are found to be within the error limits of the measurements. (orig.) [de

A theoretical and practical test of geographical profiling with serial vehicle theft in a U.K. context.

Science.gov (United States)

Tonkin, Matthew; Woodhams, Jessica; Bond, John W; Loe, Trudy

2010-01-01

Geographical profiling is an investigative methodology sometimes employed by the police to predict the residence of an unknown offender from the locations of his/her crimes. The validity of geographical profiling, however, has not been fully explored for certain crime types. This study, therefore, presents a preliminary test of the potential for geographical profiling with a sample of 145 serial vehicle thieves from the U.K. The behavioural assumptions underlying geographical profiling (distance decay and domocentricity) are tested and a simple practical test of profiling using the spatial mean is presented. There is evidence for distance decay but not domocentricity among the spatial behaviour of car thieves from the U.K. A degree of success was achieved when applying the spatial mean on a case-by-case basis. The level of success varied, however, and neither series length in days nor number of crimes could account for the variation. The findings question previously held assumptions regarding geographical profiling and have potential theoretical and practical implications for the study and investigation of vehicle theft in the U.K. 2009 John Wiley & Sons, Ltd.

Child education and management: theoretical approaches on legislation

Directory of Open Access Journals (Sweden)

Rúbia Borges

2017-11-01

Full Text Available The aim of this work was to investigate theoretical approaches regarding to daycare centers and management, considering childhood education for different audiences, such children and babies on the childhood perspective. On qualitative approach, this research is bibliographical and reflects on official documents about the theme. The development of this research occurred through analysis on educational Brazilian laws, starting by the Federal Constitution (FC, Law of Guidelines and Bases for National Education (LGB, National Curriculum Guidelines and the Education National Plan (ENP. The results point to a generalist legislation that allow certain autonomy on the education. However, there is the need to deepen theoretical and practical studies on the reality of institutions which have the education as the paramount purpose, in order to offer education with quality and attending to the needs from the audience in these institutions.

Theoretical investigation of flow regime for boiling water two-phase flow in horizontal rectangular narrow channels

International Nuclear Information System (INIS)

Zhang Chunwei; Qiu Suizheng; Yan Mingyu; Wang Bulei; Nie Changhua

2005-01-01

The flow regime transition criteria for the boiling water two-phase flow in horizontal rectangular narrow channels (1 x 20 mm, 2 x 20 mm) were theoretically explored. The discernible flow patterns were bubble, intermittent slug, churn, annular and steam-water separation flow. By using two-fluid model, equations of conservation of momentum were established for the two-phase flow. New flow-regime criteria were obtained and agreed well with the experiment data. (authors)

Effective public policy which can reduce gender discrimination in the agricultural labour market: A theoretical investigation

OpenAIRE

Kundu, Amit

2013-01-01

Wage and employment differences between male and female agricultural labourers in the under developed countries including India is not new. With the help of a simple theoretical model it is here proved that public policy like implementation of National Rural Employment Guarantee Scheme (NREGS) in the rural areas can reduce wage discrimination but fails to reduce employment discrimination in the agricultural labour market. It is also proved that implementation of NREGS not only reduces profita...

Investigation of Means of Mitigating Congestion in Complex, Distributed Network Systems by Optimization Means and Information Theoretic Procedures

Science.gov (United States)

2008-02-01

Information Theoretic Proceedures Frank Mufalli Rakesh Nagi Jim Llinas Sumita Mishra SUNY at Buffalo— CUBRC 4455 Genessee Street Buffalo...5f. WORK UNIT NUMBER NY 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) SUNY at Buffalo— CUBRC * Paine College ** 4455 Genessee

Theoretical and Experimental: The Synthetic and Anion-Binding Properties of Tripodal Salicylaldehyde Derivatives

Directory of Open Access Journals (Sweden)

Zhong-Jie Xu

2016-05-01

Full Text Available A series of colorimetric anion probes 1–6 containing OH and NO2 groups were synthesized, and their recognition properties toward various anions were investigated by visual observation, ultraviolet–visible spectroscopy, fluorescence, 1H nuclear magnetic resonance titration spectra and theoretical investigation. Nanomaterials of three compounds 2–4 were prepared successfully. Four compounds 3–6 that contain electron-withdrawing substituents showed a high binding ability for AcO−. The host–guest complex formed through a 1:1 binding ratio, and color changes were detectable during the recognition process. Theoretical investigation analysis revealed that an intramolecular hydrogen bond existed in the structures of compounds and the roles of molecular frontier orbitals in molecular interplay. These studies suggested that this series of compounds could be used as colorimetric probes to detect of AcO−.

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

Brains on Wheels: Theoretical and Ethical Issues in Bio-Robotics

DEFF Research Database (Denmark)

Bentzen, Martin Mose

2014-01-01

A number of theoretical problems and a couple of ethical issues in bio-robotics are investigated. It is found that claims made by researchers to have constructed robots controlled by rat brains are not fully justified by the results of current research. Further, the ethical implications of the re...

Theoretical development and first-principles analysis of strongly correlated systems

Energy Technology Data Exchange (ETDEWEB)

Liu, Chen [Iowa State Univ., Ames, IA (United States)

2016-12-17

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.

Theoretical interpretation of high-energy nuclear collisions

International Nuclear Information System (INIS)

Fai, G.

1992-06-01

Nuclear collisions are interpreted theoretically. The nuclear equation of state is studied in a wide energy range. Subnucleonic degrees of freedom are invoked at high energy densities and at short length-scales. Questions of dynamical collision simulations are investigated. Direct support is provided for experiment in the form of collaborative projects. The major objective of this nuclear theory program is a better understanding of the properties of strongly interacting matter on the nuclear energy scale, as manifested in high-energy heavy-ion collisions

Validation of the theoretical domains framework for use in behaviour change and implementation research.

Science.gov (United States)

Cane, James; O'Connor, Denise; Michie, Susan

2012-04-24

An integrative theoretical framework, developed for cross-disciplinary implementation and other behaviour change research, has been applied across a wide range of clinical situations. This study tests the validity of this framework. Validity was investigated by behavioural experts sorting 112 unique theoretical constructs using closed and open sort tasks. The extent of replication was tested by Discriminant Content Validation and Fuzzy Cluster Analysis. There was good support for a refinement of the framework comprising 14 domains of theoretical constructs (average silhouette value 0.29): 'Knowledge', 'Skills', 'Social/Professional Role and Identity', 'Beliefs about Capabilities', 'Optimism', 'Beliefs about Consequences', 'Reinforcement', 'Intentions', 'Goals', 'Memory, Attention and Decision Processes', 'Environmental Context and Resources', 'Social Influences', 'Emotions', and 'Behavioural Regulation'. The refined Theoretical Domains Framework has a strengthened empirical base and provides a method for theoretically assessing implementation problems, as well as professional and other health-related behaviours as a basis for intervention development.

Combined Experimental and Theoretical Investigations on Optical Activities of Möbius Aromatic and Möbius Antiaromatic Hexaphyrin Phosphorus Complexes.

Science.gov (United States)

Mori, Tadashi; Tanaka, Takayuki; Higashino, Tomohiro; Yoshida, Kota; Osuka, Atsuhiro

2016-06-23

Intrinsically chiral Möbius aromatic [28]hexaphyrin monophosphorus(V) and Möbius antiaromatic [30]hexaphyrin bisphosphorus(V) complexes have been optically resolved and their absolute configurations (ACs) were determined by combined experimental and theoretical investigations on their circular dichroisms (CDs). First elutes in chiral HPLC exhibited strong positive Cotton effects (CEs) at the B-band, characteristic for the ML configurations in their Möbius strips. Weak CEs at the Q-band, if attainable, complemented their AC assignment. The whole CD pattern and intensity were well reproduced by time-dependent approximate coupled cluster theory using model systems that omit five outward meso-aryl substituents (inward-meso-retained model), providing a solid basis for AC assignment. The cost efficient TD-DFT method with appropriate functionals for fully substituted (nontruncated) complexes well reproduced CEs around the B-band (but less satisfactory at the Q-band), also allows the rapid AC estimation for their Möbius strips. Observed difference in CDs between aromatic and antiaromatic hexaphyrins were better interpreted by their shifts in energy levels and altered interactions of relevant molecular orbitals, rather than small differences in Möbius geometries nor aromatic/antiaromatic character, despite the correlations recently claimed in planar π-systems.

Dramatic nondipole effects in low-energy photoionization: Experimental and theoretical study of Xe 5s

International Nuclear Information System (INIS)

Hemmers, O.; Lindle, D.W.; Baker, J.; Hudson, A.; Lotrakul, M.; Tran, I.C.; Guillemin, R.; Stolte, W.C.; Wolska, A.; Yu, S.W.; Kanter, E.P.; Kraessig, B.; Southworth, S.H.; Wehlitz, R.; Rolles, D.; Amusia, M.Ya.; Cheng, K.T.; Chernysheva, L.V.; Johnson, W.R.; Manson, S.T.

2003-01-01

The Xe 5s nondipole photoelectron parameter γ is obtained experimentally and theoretically from threshold to ∼200 eV photon energy. Significant nondipole effects are seen even in the threshold region of this valence shell photoionization. In addition, contrary to previous understanding, clear evidence of interchannel coupling among quadrupole photoionization channels is found

Investigation of helium-induced embrittlement

International Nuclear Information System (INIS)

Sabelova, V.; Slugen, V.; Krsjak, V.

2014-01-01

In this work, the hardness of Fe-9%(wt.) Cr binary alloy implanted by helium ions up to 1000 nm was investigated. The implantations were performed using linear accelerator at temperatures below 80 grad C. Isochronal annealing up to 700 grad C with the step of 100 grad C was applied on the helium implanted samples in order to investigate helium induced embrittlement of material. Obtained results were compared with theoretical calculations of dpa profiles. Due to the results, the nano-hardness technique results to be an appropriate approach to the hardness determination of thin layers of implanted alloys. Both, experimental and theoretical calculation techniques (SRIM) show significant correlation of measured results of induced defects. (authors)

Investigation of frequencies of waves at different traveltimes

International Nuclear Information System (INIS)

Babbel, G.; Engelhard, L.; Schimanowski, C.

1978-03-01

After finishing preparing theoretical work changes of frequency spectra due to traletime and interbeded layers have been investigated using seismic field recordings, synthetic models and modelseismic records. (three layer model). The most important investigations have been done in order to determine the absorption of seismic waves. Engelhard (Braunschweig) and Babbel (Clausthal) demonstrated that classical methods for determination of absorption (amplitude investigations, division of frequency spectra) using real data cannot solve these problems. Theoretical consideration should give good results of the Q-factor in case of wavelets not superimposed by multiple events. The experiences obtained may be seen as the base of further investigations. (orig.) [de

Theoretical investigations of molecular wires: Electronic spectra and electron transport

Science.gov (United States)

Palma, Julio Leopoldo

The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with

Recent Investigations of Heavy Elements (37≤Z≤92)

International Nuclear Information System (INIS)

Biemont, E.

2011-01-01

The present paper is an update and extension of previous compilations [1, 2] and it describes recent progress regarding the investigation of the radiative properties of the elements and ions (first three ionization stages) of the fifth and sixth rows of the periodic table and of the rare earths (mostly the lanthanides). From a combination of experimental radiative lifetimes obtained with laser spectroscopy and of theoretical branching fractions calculated with a quasirelativistic Hartree-Fock approach taking configuration interaction and core-polarization effects into account, transition probabilities have been deduced for a large number of transitions of astrophysical interest. Some new results are briefly described here. The numerical values are stored in the databases DESIRE and DREAM, which are developped and progressively updated on a web site of Mons University in Belgium.

Laparoscopy After Previous Laparotomy

Directory of Open Access Journals (Sweden)

Zulfo Godinjak

2006-11-01

Full Text Available Following the abdominal surgery, extensive adhesions often occur and they can cause difficulties during laparoscopic operations. However, previous laparotomy is not considered to be a contraindication for laparoscopy. The aim of this study is to present that an insertion of Veres needle in the region of umbilicus is a safe method for creating a pneumoperitoneum for laparoscopic operations after previous laparotomy. In the last three years, we have performed 144 laparoscopic operations in patients that previously underwent one or two laparotomies. Pathology of digestive system, genital organs, Cesarean Section or abdominal war injuries were the most common causes of previouslaparotomy. During those operations or during entering into abdominal cavity we have not experienced any complications, while in 7 patients we performed conversion to laparotomy following the diagnostic laparoscopy. In all patients an insertion of Veres needle and trocar insertion in the umbilical region was performed, namely a technique of closed laparoscopy. Not even in one patient adhesions in the region of umbilicus were found, and no abdominal organs were injured.

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...

Experimental and theoretical investigation of (e,2e) ionization of Ar(3p) in asymmetric kinematics at intermediate energies

International Nuclear Information System (INIS)

Ulu, Melike; Ozer, Zehra Nur; Yavuz, Murat; Dogan, Mevlut; Zatsarinny, Oleg; Bartschat, Klaus; Crowe, Albert

2014-01-01

Experimental and theoretical studies of electron-impact ionization of the 3p orbital of argon are reported. Good agreement is obtained with other benchmark experiments and state-of-the-art calculations.

Theoretical and Empirical Review of Asset Pricing Models: A Structural Synthesis

Directory of Open Access Journals (Sweden)

Saban Celik

2012-01-01

Full Text Available The purpose of this paper is to give a comprehensive theoretical review devoted to asset pricing models by emphasizing static and dynamic versions in the line with their empirical investigations. A considerable amount of financial economics literature devoted to the concept of asset pricing and their implications. The main task of asset pricing model can be seen as the way to evaluate the present value of the pay offs or cash flows discounted for risk and time lags. The difficulty coming from discounting process is that the relevant factors that affect the pay offs vary through the time whereas the theoretical framework is still useful to incorporate the changing factors into an asset pricing models. This paper fills the gap in literature by giving a comprehensive review of the models and evaluating the historical stream of empirical investigations in the form of structural empirical review.

The prevalence of previous self-harm amongst self-poisoning patients in Sri Lanka

DEFF Research Database (Denmark)

Mohamed, Fahim; Perera, Aravinda; Wijayaweera, Kusal

2011-01-01

BACKGROUND: One of the most important components of suicide prevention strategies is to target people who repeat self-harm as they are a high risk group. However, there is some evidence that the incidence of repeat self-harm is lower in Asia than in the West. The objective of this study...... was to investigate the prevalence of previous self-harm among a consecutive series of self-harm patients presenting to hospitals in rural Sri Lanka. METHOD: Six hundred and ninety-eight self-poisoning patients presenting to medical wards at two hospitals in Sri Lanka were interviewed about their previous episodes...... of self-harm. RESULTS: Sixty-one (8.7%, 95% CI 6.7-11%) patients reported at least one previous episode of self-harm [37 (10.7%) male, 24 (6.8%) female]; only 19 (2.7%, 95% CI 1.6-4.2%) patients had made more than one previous attempt. CONCLUSION: The low prevalence of previous self-harm is consistent...

Detecting Network Vulnerabilities Through Graph TheoreticalMethods

Energy Technology Data Exchange (ETDEWEB)

Cesarz, Patrick; Pomann, Gina-Maria; Torre, Luis de la; Villarosa, Greta; Flournoy, Tamara; Pinar, Ali; Meza Juan

2007-09-30

Identifying vulnerabilities in power networks is an important problem, as even a small number of vulnerable connections can cause billions of dollars in damage to a network. In this paper, we investigate a graph theoretical formulation for identifying vulnerabilities of a network. We first try to find the most critical components in a network by finding an optimal solution for each possible cutsize constraint for the relaxed version of the inhibiting bisection problem, which aims to find loosely coupled subgraphs with significant demand/supply mismatch. Then we investigate finding critical components by finding a flow assignment that minimizes the maximum among flow assignments on all edges. We also report experiments on IEEE 30, IEEE 118, and WSCC 179 benchmark power networks.

The pathogenicity of genetic variants previously associated with left ventricular non-compaction

DEFF Research Database (Denmark)

Abbasi, Yeganeh; Jabbari, Javad; Jabbari, Reza

2016-01-01

BACKGROUND: Left ventricular non-compaction (LVNC) is a rare cardiomyopathy. Many genetic variants have been associated with LVNC. However, the number of the previous LVNC-associated variants that are common in the background population remains unknown. The aim of this study was to provide...... an updated list of previously reported LVNC-associated variants with biologic description and investigate the prevalence of LVNC variants in healthy general population to find false-positive LVNC-associated variants. METHODS AND RESULTS: The Human Gene Mutation Database and PubMed were systematically...... searched to identify all previously reported LVNC-associated variants. Thereafter, the Exome Sequencing Project (ESP) and the Exome Aggregation Consortium (ExAC), that both represent the background population, was searched for all variants. Four in silico prediction tools were assessed to determine...

Does previous use affect litter box appeal in multi-cat households?

Science.gov (United States)

Ellis, J J; McGowan, R T S; Martin, F

2017-08-01

It is commonly assumed that cats actively avoid eliminated materials (especially in multi-cat homes), suggesting regular litter box cleaning as the best defense against out-of-box elimination. The relationship between previous use and litter box appeal to familiar subsequent users is currently unknown. The purpose of this study was to investigate the relationship between previous litter box use and the identity of the previous user, type of elimination, odor, and presence of physical/visual obstructions in a multi-cat household scenario. Cats preferred a clean litter box to a dirty one, but the identity of the previous user had no impact on preferences. While the presence of odor from urine and/or feces did not impact litter box preferences, the presence of odorless faux-urine and/or feces did - with the presence of faux-feces being preferred over faux-urine. Results suggest neither malodor nor chemical communication play a role in litter box preferences, and instead emphasize the importance of regular removal of physical/visual obstructions as the key factor in promoting proper litter box use. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Theoretical and methodological considerations to investigate school dropout

Directory of Open Access Journals (Sweden)

Román Hernández –Dávila

2017-07-01

Full Text Available This work offers an exhaustive analysis of different authors and studies– falling under general and methodological criteria – of the reasons responsible for school dropouts, predominantly in vulnerable areas. To do so it is necessary to reflect on the problem with the intention of identifying the contributing factors. In these situations, various elements come into play, ranging from the organization of education systems, application of public policies, social conditions, the individual’s situation, health, the psychological and emotional impact, as well as the cultural patterns that may in compass the minor’s family, student-teacher relationship and school management. As an addition, a series of useful proposals is offered in bringing about change in the educational sector, focused on the reducing of school dropouts. It is assumed that research about dropouts should be undertaken from a qualitative concept, with hermeneutical characteristics, that allow the phenomenon under study to be interpreted reliably. This methodological basis has ethnographic foundations since it requires the reviewing of specific aspects of the socio cultural context present in the factors subject to investigation. Works of this nature should identify the determinants of school dropouts in a specific line of inquiry, describe them, and generate a database that displays the indicators of the causes that create this phenomenon.

PREFACE: Conference of Theoretical Physics and Nonlinear Phenomena (CTPNP) 2014: ''From Universe to String's Scale''

Science.gov (United States)

2014-10-01

Theoretical physics is the first step for the development of science and technology. For more than 100 years it has delivered new and sophisticated discoveries which have changed human views of their surroundings and universe. Theoretical physics has also revealed that the governing law in our universe is not deterministic, and it is undoubtedly the foundation of our modern civilization. Contrary to its importance, research in theoretical physics is not well advanced in some developing countries such as Indonesia. This workshop provides the formal meeting in Indonesia devoted to the field of theoretical physics and is organized to cover all subjects of theoretical physics as well as nonlinear phenomena in order to create a gathering place for the theorists in Indonesia and surrounding countries, to motivate young physicists to keep doing active researches in the field and to encourage constructive communication among the community members. Following the success of the tenth previous meetings in this conference series, the eleventh conference was held in Sebelas Maret University (UNS), Surakarta, Indonesia on 15 February 2014. In addition, the conference was proceeded by School of Advance Physics at Gadjah Mada University (UGM), Yogyakarta, on 16-17 February 2014. The conference is expected to provide distinguished experts and students from various research fields of theoretical physics and nonlinear phenomena in Indonesia as well as from other continents the opportunities to present their works and to enhance contacts among them. The introduction to the conference is continued in the pdf.

Toward a theoretical framework for trustworthy cyber sensing

Science.gov (United States)

Xu, Shouhuai

2010-04-01

Cyberspace is an indispensable part of the economy and society, but has been "polluted" with many compromised computers that can be abused to launch further attacks against the others. Since it is likely that there always are compromised computers, it is important to be aware of the (dynamic) cyber security-related situation, which is however challenging because cyberspace is an extremely large-scale complex system. Our project aims to investigate a theoretical framework for trustworthy cyber sensing. With the perspective of treating cyberspace as a large-scale complex system, the core question we aim to address is: What would be a competent theoretical (mathematical and algorithmic) framework for designing, analyzing, deploying, managing, and adapting cyber sensor systems so as to provide trustworthy information or input to the higher layer of cyber situation-awareness management, even in the presence of sophisticated malicious attacks against the cyber sensor systems?

Theoretical studies of a hybrid ejector CO2 compression cooling system for vehicles and preliminary experimental investigations of an ejector cycle

International Nuclear Information System (INIS)

Chen, Xiangjie; Worall, Mark; Omer, Siddig; Su, Yuehong; Riffat, Saffa

2013-01-01

Highlights: ► Waste heat from vehicle exhausted gas was used as heat source for ejector. ► Ejector acts as the main interface between ejector and CO 2 VC sub-system. ► The effect of sub-cooling was analyzed. ► COP of ejector cooling system was measured between 0.2 and 0.5 during experiments. ► Enhanced ejector and vapour compression system. -- Abstract: This paper presents theoretical investigations into a hybrid ejector and CO 2 vapour compression (VC) system for road transport cooling. The purpose is to utilise the waste heat from exhaust gas and the VC sub-system to drive the ejector system, whose cooling effect will be employed to subcool the VC sub-system. Exploitation of the energy consumption ratio between ejector sub-system and CO 2 VC sub-system indicated that the more energy obtained from exhausted gas, the better system performance could be achieved for CO 2 VC sub-system, and hence higher cooling capacity of the VC sub-system at the same compression power. Thermodynamic simulations of two sub-systems and the hybrid system were presented. The results indicated that, at boiler temperature of 120 °C, evaporator temperature of 10 °C, a COP of 0.584 was achieved for hybrid system, with 22% improvement over a single ejector cycle. Preliminary experimental studies were carried out on a single ejector cycle, with boiler temperatures between 115 °C and 130 °C, and evaporator temperatures between 5 °C and 10 °C. The effects of various operation conditions on the overall ejector operation were coherently analysed. The COP of the ejector sub-system from experimental results was approximately 85% compared with simulation results, which showed a good agreement between theoretical analysis and experimental results.

Validation of the theoretical domains framework for use in behaviour change and implementation research

OpenAIRE

Cane, James E.; O'Connor, Denise; Michie, Susan

2012-01-01

Abstract Background An integrative theoretical framework, developed for cross-disciplinary implementation and other behaviour change research, has been applied across a wide range of clinical situations. This study tests the validity of this framework. Methods Validity was investigated by behavioural experts sorting 112 unique theoretical constructs using closed and open sort tasks. The extent of replication was tested by Discriminant Content Validation and Fuzzy Cluster Analysis. Results The...

Determination of the Boltzmann constant with cylindrical acoustic gas thermometry: new and previous results combined

Science.gov (United States)

Feng, X. J.; Zhang, J. T.; Lin, H.; Gillis, K. A.; Mehl, J. B.; Moldover, M. R.; Zhang, K.; Duan, Y. N.

2017-10-01

We report a new determination of the Boltzmann constant k B using a cylindrical acoustic gas thermometer. We determined the length of the copper cavity from measurements of its microwave resonance frequencies. This contrasts with our previous work (Zhang et al 2011 Int. J. Thermophys. 32 1297, Lin et al 2013 Metrologia 50 417, Feng et al 2015 Metrologia 52 S343) that determined the length of a different cavity using two-color optical interferometry. In this new study, the half-widths of the acoustic resonances are closer to their theoretical values than in our previous work. Despite significant changes in resonator design and the way in which the cylinder length is determined, the value of k B is substantially unchanged. We combined this result with our four previous results to calculate a global weighted mean of our k B determinations. The calculation follows CODATA’s method (Mohr and Taylor 2000 Rev. Mod. Phys. 72 351) for obtaining the weighted mean value of k B that accounts for the correlations among the measured quantities in this work and in our four previous determinations of k B. The weighted mean {{\\boldsymbol{\\hat{k}}}{B}} is 1.380 6484(28)  ×  10-23 J K-1 with the relative standard uncertainty of 2.0  ×  10-6. The corresponding value of the universal gas constant is 8.314 459(17) J K-1 mol-1 with the relative standard uncertainty of 2.0  ×  10-6.

Theoretical comparison between solar combisystems based on bikini tanks and tank-in-tank solar combisystems

DEFF Research Database (Denmark)

Yazdanshenas, Eshagh; Furbo, Simon; Bales, Chris

2008-01-01

Theoretical investigations have shown that solar combisystems based on bikini tanks for low energy houses perform better than solar domestic hot water systems based on mantle tanks. Tank-in-tank solar combisystems are also attractive from a thermal performance point of view. In this paper......, theoretical comparisons between solar combisystems based on bikini tanks and tank-in-tank solar combisystems are presented....

Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations

Energy Technology Data Exchange (ETDEWEB)

Bhaskaran-Nair, Kiran; Shelton, William A. [Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Valiev, Marat; Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352 (United States); Deng, S. H. M.; Wang, Xue-Bin, E-mail: xuebin.wang@pnnl.gov [Physical Sciences Division, Pacific Northwest National Laboratory, K8-88, P.O. Box 999, Richland, Washington 99352 (United States)

2015-12-14

The photophysics of the Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite extensive experimental and computational studies, there remain many open questions regarding the key fundamental variables that govern this process. One outstanding problem is the role of autoionization as a possible relaxation pathway of the excited state under different environmental conditions. This issue is considered in our work through combined experimental and theoretical studies of microsolvated clusters of the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI{sup −}), an analog of the GFP chromophore. Through selective generation of microsolvated structures of predetermined size and subsequent analysis of experimental photoelectron spectra by high level ab initio methods, we are able to precisely identify the structure of the system, establish the accuracy of theoretical data, and provide reliable description of auto-ionization process as a function of hydrogen-bonding environment. Our study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.

Wireless Information-Theoretic Security in an Outdoor Topology with Obstacles: Theoretical Analysis and Experimental Measurements

Directory of Open Access Journals (Sweden)

Dagiuklas Tasos

2011-01-01

Full Text Available This paper presents a Wireless Information-Theoretic Security (WITS scheme, which has been recently introduced as a robust physical layer-based security solution, especially for infrastructureless networks. An autonomic network of moving users was implemented via 802.11n nodes of an ad hoc network for an outdoor topology with obstacles. Obstructed-Line-of-Sight (OLOS and Non-Line-of-Sight (NLOS propagation scenarios were examined. Low-speed user movement was considered, so that Doppler spread could be discarded. A transmitter and a legitimate receiver exchanged information in the presence of a moving eavesdropper. Average Signal-to-Noise Ratio (SNR values were acquired for both the main and the wiretap channel, and the Probability of Nonzero Secrecy Capacity was calculated based on theoretical formula. Experimental results validate theoretical findings stressing the importance of user location and mobility schemes on the robustness of Wireless Information-Theoretic Security and call for further theoretical analysis.

Experimental and theoretical investigations on the carbon dioxide gas hydrate formation kinetics at the onset of turbidity regarding CO2 capture and sequestration processes

International Nuclear Information System (INIS)

ZareNezhad, Bahman; Mottahedin, Mona; Varaminian, Farshad

2013-01-01

The carbon dioxide gas hydrate formation kinetics at the onset of turbidity is experimentally and theoretically investigated. It is shown that the time-dependent heterogeneous nucleation and growth kinetics are simultaneously governing the hydrate formation process at the onset of turbidity. A new approach is also presented for determination of gas hydrate-liquid interfacial tension. The CO 2 hydrate-liquid interfacial tension according to the suggested heterogeneous nucleation mechanism is found to be about 12.7 mJ/m 2 . The overall average absolute deviation between predicted and measured CO 2 molar consumption is about 0.61%, indicating the excellent accuracy of the proposed model for studying the hydrate-based CO 2 capture and sequestration processes over wide ranges of pressures and temperatures

Preoperative screening: value of previous tests.

Science.gov (United States)

Macpherson, D S; Snow, R; Lofgren, R P

1990-12-15

To determine the frequency of tests done in the year before elective surgery that might substitute for preoperative screening tests and to determine the frequency of test results that change from a normal value to a value likely to alter perioperative management. Retrospective cohort analysis of computerized laboratory data (complete blood count, sodium, potassium, and creatinine levels, prothrombin time, and partial thromboplastin time). Urban tertiary care Veterans Affairs Hospital. Consecutive sample of 1109 patients who had elective surgery in 1988. At admission, 7549 preoperative tests were done, 47% of which duplicated tests performed in the previous year. Of 3096 previous results that were normal as defined by hospital reference range and done closest to the time of but before admission (median interval, 2 months), 13 (0.4%; 95% CI, 0.2% to 0.7%), repeat values were outside a range considered acceptable for surgery. Most of the abnormalities were predictable from the patient's history, and most were not noted in the medical record. Of 461 previous tests that were abnormal, 78 (17%; CI, 13% to 20%) repeat values at admission were outside a range considered acceptable for surgery (P less than 0.001, frequency of clinically important abnormalities of patients with normal previous results with those with abnormal previous results). Physicians evaluating patients preoperatively could safely substitute the previous test results analyzed in this study for preoperative screening tests if the previous tests are normal and no obvious indication for retesting is present.

Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation

KAUST Repository

Hur, Kahyun

2010-01-01

In this work, we present a theoretical framework that unifies polymer field theory and density functional theory in order to efficiently predict ordered nanostructure formation of systems having considerable complexity in terms of molecular structures and interactions. We validate our approach by comparing its predictions with previous simulation results for model systems. We illustrate the flexibility of our approach by applying it to hybrid systems composed of block copolymers and ligand coated nanoparticles. We expect that our approach will enable the treatment of multicomponent self-assembly with a level of molecular complexity that approaches experimental systems. © 2010 American Institute of Physics.

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

Comparisons of theoretically predicted transport from ion temperature gradient instabilities to L-mode tokamak experiments

International Nuclear Information System (INIS)

Kotschenreuther, M.; Wong, H.V.; Lyster, P.L.; Berk, H.L.; Denton, R.; Miner, W.H.; Valanju, P.

1991-12-01

The theoretical transport from kinetic micro-instabilities driven by ion temperature gradients is a sheared slab is compared to experimentally inferred transport in L-mode tokamaks. Low noise gyrokinetic simulation techniques are used to obtain the ion thermal transport coefficient X. This X is much smaller than in experiments, and so cannot explain L-mode confinement. Previous predictions based on fluid models gave much greater X than experiments. Linear and nonlinear comparisons with the fluid model show that it greatly overestimates transport for experimental parameters. In addition, disagreements among previous analytic and simulation calculations of X in the fluid model are reconciled

Urban touring space elements in the planning process: Theoretical thoughts and articulations

Directory of Open Access Journals (Sweden)

Ana Paula Siviero

2006-06-01

contrasted. The methodology of the investigation is based on bibliographic and documentary surveys. As bibliographic material, there are books and articles with theoretical background, and bases especially on Kevin Lynch, José Lamas and Roberto Boullón.

Experimental and theoretical evaluation of nanodiamonds as pH triggered drug carriers

KAUST Repository

Yan, Jingjing; Guo, Yong; Altawashi, Azza; Moosa, Basem; Lecommandoux, Sé bastien; Khashab, Niveen M.

2012-01-01

Nanodiamond (ND) and its derivatives have been widely used for drug, protein and gene delivery. Herein, experimental and theoretical methods have been combined to investigate the effect of pH on the delivery of doxorubicin (DOX) from fluorescein

Pulmonary Aspergillosis in a Previously Healthy 13-Year-Old Boy

Directory of Open Access Journals (Sweden)

Jonathan H. Rayment

2016-01-01

Full Text Available Chronic granulomatous disease (CGD is a rare, polygenic primary immunodeficiency. In this case report, we describe a previously healthy 13-year-old boy who presented with multifocal pulmonary aspergillosis and was subsequently diagnosed with an autosomal recessive form of chronic granulomatous disease. CGD has a variable natural history and age of presentation and should be considered when investigating a patient with recurrent or severe infections with catalase-positive organisms.

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...

An Information Theoretic Analysis of Classification Sorting and Cognition by Ninth Grade Children within a Piagetian Setting.

Science.gov (United States)

Dunlop, David Livingston

The purpose of this study was to use an information theoretic memory model to quantitatively investigate classification sorting and recall behaviors of various groups of students. The model provided theorems for the determination of information theoretic measures from which inferences concerning mental processing were made. The basic procedure…

An experimental and theoretical investigation of particle–wall impacts in a T-junction

KAUST Repository

Vigolo, D.

2013-07-01

Understanding the behaviour of particles entrained in a fluid flow upon changes in flow direction is crucial in problems where particle inertia is important, such as the erosion process in pipe bends. We present results on the impact of particles in a T-shaped channel in the laminar-turbulent transitional regime. The impacting event for a given system is described in terms of the Reynolds number and the particle Stokes number. Experimental results for the impact are compared with the trajectories predicted by theoretical particle-tracing models for a range of configurations to determine the role of the viscous boundary layer in retarding the particles and reducing the rate of collision with the substrate. In particular, a two-dimensional model based on a stagnation-point flow is used together with three-dimensional numerical simulations. We show how the simple two-dimensional model provides a tractable way of understanding the general collision behaviour, while more advanced three-dimensional simulations can be helpful in understanding the details of the flow. © 2013 Cambridge University Press.

An experimental and theoretical investigation of particle–wall impacts in a T-junction

KAUST Repository

Vigolo, D.; Griffiths, I. M.; Radl, S.; Stone, H. A.

2013-01-01

Understanding the behaviour of particles entrained in a fluid flow upon changes in flow direction is crucial in problems where particle inertia is important, such as the erosion process in pipe bends. We present results on the impact of particles in a T-shaped channel in the laminar-turbulent transitional regime. The impacting event for a given system is described in terms of the Reynolds number and the particle Stokes number. Experimental results for the impact are compared with the trajectories predicted by theoretical particle-tracing models for a range of configurations to determine the role of the viscous boundary layer in retarding the particles and reducing the rate of collision with the substrate. In particular, a two-dimensional model based on a stagnation-point flow is used together with three-dimensional numerical simulations. We show how the simple two-dimensional model provides a tractable way of understanding the general collision behaviour, while more advanced three-dimensional simulations can be helpful in understanding the details of the flow. © 2013 Cambridge University Press.

The theoretical tensile strength of fcc crystals predicted from shear strength calculations

International Nuclear Information System (INIS)

Cerny, M; Pokluda, J

2009-01-01

This work presents a simple way of estimating uniaxial tensile strength on the basis of theoretical shear strength calculations, taking into account its dependence on a superimposed normal stress. The presented procedure enables us to avoid complicated and time-consuming analyses of elastic stability of crystals under tensile loading. The atomistic simulations of coupled shear and tensile deformations in cubic crystals are performed using first principles computational code based on pseudo-potentials and the plane wave basis set. Six fcc crystals are subjected to shear deformations in convenient slip systems and a special relaxation procedure controls the stress tensor. The obtained dependence of the ideal shear strength on the normal tensile stress seems to be almost linearly decreasing for all investigated crystals. Taking these results into account, the uniaxial tensile strength values in three crystallographic directions were evaluated by assuming a collapse of the weakest shear system. Calculated strengths for and loading were found to be mostly lower than previously calculated stresses related to tensile instability but rather close to those obtained by means of the shear instability analysis. On the other hand, the strengths for loading almost match the stresses related to tensile instability.

Perturbative Field-Theoretical Renormalization Group Approach to Driven-Dissipative Bose-Einstein Criticality

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Uwe C. Täuber

2014-04-01

Full Text Available The universal critical behavior of the driven-dissipative nonequilibrium Bose-Einstein condensation transition is investigated employing the field-theoretical renormalization group method. Such criticality may be realized in broad ranges of driven open systems on the interface of quantum optics and many-body physics, from exciton-polariton condensates to cold atomic gases. The starting point is a noisy and dissipative Gross-Pitaevski equation corresponding to a complex-valued Landau-Ginzburg functional, which captures the near critical nonequilibrium dynamics, and generalizes model A for classical relaxational dynamics with nonconserved order parameter. We confirm and further develop the physical picture previously established by means of a functional renormalization group study of this system. Complementing this earlier numerical analysis, we analytically compute the static and dynamical critical exponents at the condensation transition to lowest nontrivial order in the dimensional ε expansion about the upper critical dimension d_{c}=4 and establish the emergence of a novel universal scaling exponent associated with the nonequilibrium drive. We also discuss the corresponding situation for a conserved order parameter field, i.e., (subdiffusive model B with complex coefficients.

Black hole state counting in loop quantum gravity: a number-theoretical approach.

Science.gov (United States)

Agulló, Iván; Barbero G, J Fernando; Díaz-Polo, Jacobo; Fernández-Borja, Enrique; Villaseñor, Eduardo J S

2008-05-30

We give an efficient method, combining number-theoretic and combinatorial ideas, to exactly compute black hole entropy in the framework of loop quantum gravity. Along the way we provide a complete characterization of the relevant sector of the spectrum of the area operator, including degeneracies, and explicitly determine the number of solutions to the projection constraint. We use a computer implementation of the proposed algorithm to confirm and extend previous results on the detailed structure of the black hole degeneracy spectrum.

Exploring Environmental Factors in Nursing Workplaces That Promote Psychological Resilience: Constructing a Unified Theoretical Model.

Science.gov (United States)

Cusack, Lynette; Smith, Morgan; Hegney, Desley; Rees, Clare S; Breen, Lauren J; Witt, Regina R; Rogers, Cath; Williams, Allison; Cross, Wendy; Cheung, Kin

2016-01-01

Building nurses' resilience to complex and stressful practice environments is necessary to keep skilled nurses in the workplace and ensuring safe patient care. A unified theoretical framework titled Health Services Workplace Environmental Resilience Model (HSWERM), is presented to explain the environmental factors in the workplace that promote nurses' resilience. The framework builds on a previously-published theoretical model of individual resilience, which identified the key constructs of psychological resilience as self-efficacy, coping and mindfulness, but did not examine environmental factors in the workplace that promote nurses' resilience. This unified theoretical framework was developed using a literary synthesis drawing on data from international studies and literature reviews on the nursing workforce in hospitals. The most frequent workplace environmental factors were identified, extracted and clustered in alignment with key constructs for psychological resilience. Six major organizational concepts emerged that related to a positive resilience-building workplace and formed the foundation of the theoretical model. Three concepts related to nursing staff support (professional, practice, personal) and three related to nursing staff development (professional, practice, personal) within the workplace environment. The unified theoretical model incorporates these concepts within the workplace context, linking to the nurse, and then impacting on personal resilience and workplace outcomes, and its use has the potential to increase staff retention and quality of patient care.

Theoretical physics 6 quantum mechanics : basics

CERN Document Server

Nolting, Wolfgang

2017-01-01

This textbook offers a clear and comprehensive introduction to the basics of quantum mechanics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, thus developing the physical understanding further on to quantized states. The first part of the book introduces wave equations while exploring the Schrödinger equation and the hydrogen atom. More complex themes are covered in the second part of the book, which describes the Dirac formulism of quantum mechanics. Ideally suited to undergraduate students with some grounding in classical mechanics and electrodynamics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this...

Theoretical considerations on multiparton interactions in QCD

International Nuclear Information System (INIS)

Diehl, Markus; Schaefer, Andreas

2011-02-01

We investigate several ingredients for a theory of multiple hard scattering in hadronhadron collisions. Issues discussed include the space-time structure of multiple interactions, their power behavior, spin and color correlations, interference terms, scale evolution and Sudakov logarithms. We discuss possibilities to constrain multiparton distributions by lattice calculations and by connecting them with generalized parton distributions. We show that the behavior of two-parton distributions at small interparton distances leads to problems with ultraviolet divergences and with double counting, which requires modification of the presently available theoretical framework. (orig.)

Theoretical interpretation of high-energy nuclear collisions

International Nuclear Information System (INIS)

Fai, G.

1991-07-01

Nuclear collision data are interpreted theoretically. The nuclear equation of state is investigated with particular emphasis on momentum-dependent mean field effects. Subnucleonic degrees of freedom are invoked at high energies and densities, and a short length-scales. A nontopological soliton model for baryons is studied in which effective meson fields are generated from extended quark-antiquark pairs. The major objective of this nuclear theory project is a better understanding of the properties of strongly interacting matter on the nuclear energy scale, as manifested in high-energy heavy-ion collisions

Theoretical considerations for SRAM total-dose hardening

International Nuclear Information System (INIS)

Francis, P.; Flandre, D.; Colinge, J.P.

1995-01-01

The theoretical hardness against total dose of the six-transistor SRAM cell is investigated in detail. An explicit analytical expression of the maximum tolerable threshold voltage shift is derived for two cross-coupled inverters. A numerical method is used to explore the hardness of the read and write operations. Both N- and P-channel access transistors designs are considered and their respective advantages are compared. The study points out that the radiation hardness mainly relies on the technology. Results obtained with the very robust Gate-All-Around process are finally presented

Theoretical considerations on multiparton interactions in QCD

Energy Technology Data Exchange (ETDEWEB)

Diehl, Markus [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Schaefer, Andreas [Regensburg Univ. (Germany). Inst. fuer Theoretische Physik

2011-02-15

We investigate several ingredients for a theory of multiple hard scattering in hadronhadron collisions. Issues discussed include the space-time structure of multiple interactions, their power behavior, spin and color correlations, interference terms, scale evolution and Sudakov logarithms. We discuss possibilities to constrain multiparton distributions by lattice calculations and by connecting them with generalized parton distributions. We show that the behavior of two-parton distributions at small interparton distances leads to problems with ultraviolet divergences and with double counting, which requires modification of the presently available theoretical framework. (orig.)

Theoretical considerations on multiparton interactions in QCD

International Nuclear Information System (INIS)

Diehl, Markus; Schaefer, Andreas

2011-01-01

We investigate several ingredients for a theory of multiple hard scattering in hadron-hadron collisions. Issues discussed include the space-time structure of multiple interactions, their power behavior, spin and color correlations, interference terms, scale evolution and Sudakov logarithms. We discuss possibilities to constrain multiparton distributions by lattice calculations and by connecting them with generalized parton distributions. We show that the behavior of two-parton distributions at small interparton distances leads to problems with ultraviolet divergences and with double counting, which requires modification of the presently available theoretical framework.

Theoretical Perspectives on Sibling Relationships

Science.gov (United States)

Whiteman, Shawn D.; McHale, Susan M.; Soli, Anna

2011-01-01

Although siblings are a fixture of family life, research on sibling relationships lags behind that on other family relationships. To stimulate interest in sibling research and to serve as a guide for future investigations by family scholars, we review four theoretical psychologically oriented perspectives—(a) psychoanalytic-evolutionary, (b) social psychological, (c) social learning, and (d) family-ecological systems—that can inform research on sibling relationships, including perspectives on the nature and influences on developmental, individual, and group differences in sibling relationships. Given that most research on siblings has focused on childhood and adolescence, our review highlights these developmental periods, but we also incorporate the limited research on adult sibling relationships, including in formulating suggestions for future research on this fundamental family relationship. PMID:21731581

A comparison of SAR ATR performance with information theoretic predictions

Science.gov (United States)

Blacknell, David

2003-09-01

Performance assessment of automatic target detection and recognition algorithms for SAR systems (or indeed any other sensors) is essential if the military utility of the system / algorithm mix is to be quantified. This is a relatively straightforward task if extensive trials data from an existing system is used. However, a crucial requirement is to assess the potential performance of novel systems as a guide to procurement decisions. This task is no longer straightforward since a hypothetical system cannot provide experimental trials data. QinetiQ has previously developed a theoretical technique for classification algorithm performance assessment based on information theory. The purpose of the study presented here has been to validate this approach. To this end, experimental SAR imagery of targets has been collected using the QinetiQ Enhanced Surveillance Radar to allow algorithm performance assessments as a number of parameters are varied. In particular, performance comparisons can be made for (i) resolutions up to 0.1m, (ii) single channel versus polarimetric (iii) targets in the open versus targets in scrubland and (iv) use versus non-use of camouflage. The change in performance as these parameters are varied has been quantified from the experimental imagery whilst the information theoretic approach has been used to predict the expected variation of performance with parameter value. A comparison of these measured and predicted assessments has revealed the strengths and weaknesses of the theoretical technique as will be discussed in the paper.

Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory

International Nuclear Information System (INIS)

Cauchy, Thomas; Ruiz, Eliseo; Alvarez, Santiago

2006-01-01

Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in an Fe 6 complex. The calculated exchange coupling constants are consistent with an S=5 ground state and agree well with those reported previously for other Fe III polynuclear complexes. Ferromagnetic interactions may appear through exchange pathways formed by two bridging hydroxo or oxo ligands

Theoretical extension and experimental demonstration of spectral compression in second-harmonic generation by Fresnel-inspired binary phase shaping

Science.gov (United States)

Li, Baihong; Dong, Ruifang; Zhou, Conghua; Xiang, Xiao; Li, Yongfang; Zhang, Shougang

2018-05-01

Selective two-photon microscopy and high-precision nonlinear spectroscopy rely on efficient spectral compression at the desired frequency. Previously, a Fresnel-inspired binary phase shaping (FIBPS) method was theoretically proposed for spectral compression of two-photon absorption and second-harmonic generation (SHG) with a square-chirped pulse. Here, we theoretically show that the FIBPS can introduce a negative quadratic frequency phase (negative chirp) by analogy with the spatial-domain phase function of Fresnel zone plate. Thus, the previous theoretical model can be extended to the case where the pulse can be transformed limited and in any symmetrical spectral shape. As an example, we experimentally demonstrate spectral compression in SHG by FIBPS for a Gaussian transform-limited pulse and show good agreement with the theory. Given the fundamental pulse bandwidth, a narrower SHG bandwidth with relatively high intensity can be obtained by simply increasing the number of binary phases. The experimental results also verify that our method is superior to that proposed in [Phys. Rev. A 46, 2749 (1992), 10.1103/PhysRevA.46.2749]. This method will significantly facilitate the applications of selective two-photon microscopy and spectroscopy. Moreover, as it can introduce negative dispersion, hence it can also be generalized to other applications in the field of dispersion compensation.

Investigation of Interference Models for RFID Systems

Directory of Open Access Journals (Sweden)

Linchao Zhang

2016-02-01

Full Text Available The reader-to-reader collision in an RFID system is a challenging problem for communications technology. In order to model the interference between RFID readers, different interference models have been proposed, mainly based on two approaches: single and additive interference. The former only considers the interference from one reader within a certain range, whereas the latter takes into account the sum of all of the simultaneous interferences in order to emulate a more realistic behavior. Although the difference between the two approaches has been theoretically analyzed in previous research, their effects on the estimated performance of the reader-to-reader anti-collision protocols have not yet been investigated. In this paper, the influence of the interference model on the anti-collision protocols is studied by simulating a representative state-of-the-art protocol. The results presented in this paper highlight that the use of additive models, although more computationally intensive, is mandatory to improve the performance of anti-collision protocols.

Investigating physiological methods to determine previous exposure of immature insects to ionizing radiation

International Nuclear Information System (INIS)

Mansour, M.Y.

2001-01-01

Effect of gamma radiation on phenoloxidase activity in codling moth, Cydia pomonella L., larvae was investigated. Phenoloxidase activity was determined spectrophotometrically by measuring the increase in optical density at 490 nm, or by observing the degree of melanization in larvae killed by freezing. Results showed that, in unirradiated larvae, phenoloxidase activity could be detected in 7 day old larvae and activity continued to increase throughout the larval stage. This increase was not observed when larvae were irradiated with a minimum dose of 50 Gy during the 1st week of their development. However, irradiating larvae in which enzyme activity was already high (24 week old) did not eliminate the activity but reduced further increase. Larval melanization studies were in general agreement with the results of the phenoloxidase assay. (author)

Creep investigation of GFRP RC Beams - Part B: a theoretical framework

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masmoudi abdelmonem

2014-11-01

Full Text Available This paper presents an analytical study about the viscoelastic time-dependent (creep behavior of pultruded GFRP elements made of polyester and E-glass fibres. Experimental results reported in Part A are firstly used for material characterization by means of empirical and phenomenological formulations.   The superposition principles by adopting the law of creep following the Eurocode 2 recommendations are also investigated. Analytical study was also conducted including creep under constant stress; successions of increasing stress superposition principle equivalent time and the return creep reloading. The results of this study revealed that Beams reinforced with GFRP are less marked with creep phenomenon.  This investigation should guide the civil engineer/designer for a better understanding creep phenomenon in GFRP reinforced concrete members.

Deciding on the mode of birth after a previous caesarean section - An online survey investigating women's preferences in Western Switzerland.

Science.gov (United States)

Bonzon, Magali; Gross, Mechthild M; Karch, André; Grylka-Baeschlin, Susanne

2017-07-01

promoting vaginal births after caesarean section (VBAC) for eligible women and increasing rates of successful VBACs are the best strategies to reduce the number of repeat caesarean sections (CS). Knowledge of factors that are associated with women's decision-making around mode of birth after CS is important when developing strategies to promote VBAC. This study assessed which factors are associated with women's preferences for VBAC versus elective repeat caesarean section (ERCS) in a new pregnancy after one previous caesarean in Switzerland. cross-sectional web-survey. Western Switzerland. French-speaking women living in Western Switzerland, with one previous CS who gave birth subsequently to a child after a complication-free pregnancy were eligible to participate in the survey. Of 393 women who started the survey in November/December 2014, 349 were included: 227 who planned a VBAC and 122 who planned an ERCS at term. univariable and multivariable analyses were conducted to describe and compare women who had planned a VBAC with women who had planned an ERCS in a pregnancy following a CS. Logistic regression modelling was used to investigate predictors that were associated with a preference for a VBAC at term. Analyses were performed with SPSS 22 and Stata 13. of the women planning a VBAC, 62.6% VBAC gave birth vaginally. Predictors which were significantly associated with increased odds of women choosing a VBAC: duration since previous birth in years (OR=1.11 95% CI [1.03-1.20], p=0.010), having had midwifery care during pregnancy (OR=2.09, 95% CI [1.08-4.05], p=0.029), being advised by their healthcare provider to attempt a VBAC (OR=4.20, 95% CI [1.75-10.09], p=0.001), preference for VBAC during the third trimester of their pregnancy (OR=3.98, 95% CI [1.77-8.93], p=0.001), and wishing to let the child choose the moment of birth (OR=1.46, 95% CI[1.22-1.74], p<0.001). The importance of safety for the mother decreased the odds of women preferring a VBAC (OR=0.74, 95

Theoretical chemistry advances and perspectives

CERN Document Server

Eyring, Henry

1980-01-01

Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book usef

Theoretical Adiabatic Temperature and Chemical Composition of Sodium Combustion Flame

International Nuclear Information System (INIS)

Okano, Yasushi; Yamaguchi, Akira

2003-01-01

Sodium fire safety analysis requires fundamental combustion properties, e.g., heat of combustion, flame temperature, and composition. We developed the GENESYS code for a theoretical investigation of sodium combustion flame.Our principle conclusions on sodium combustion under atmospheric air conditions are (a) the maximum theoretical flame temperature is 1950 K, and it is not affected by the presence of moisture; the uppermost limiting factor is the chemical instability of the condensed sodium-oxide products under high temperature; (b) the main combustion product is liquid Na 2 O in dry air condition and liquid Na 2 O with gaseous NaOH in moist air; and (c) the chemical equilibrium prediction of the residual gaseous reactants in the flame is indispensable for sodium combustion modeling

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)

THEORETICAL GROUNDS OF THE LEADED TAPES CONTINUOUS CASTING BY MEANS OF DIRECT ROLLING

Directory of Open Access Journals (Sweden)

E. F. Baranovskij

2011-01-01

Full Text Available The results of experimental and theoretical investigations of leaded tape forming at continuous casting in roll crystallizer with flanges are presented. The monogram for determination of optimum casting speed is built.

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.

Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates

Directory of Open Access Journals (Sweden)

VLADIMIR M. PETRUSEVSKI

2000-06-01

Full Text Available Hofmann type clatharates are host-guest compounds with the general formula M(NH32M'(CN4·2G, in which M(NH32M'(CN4 is the host lattice and G is benzene, the guest molecule. In previous studies, host-guest interactions have been investigated by analyzing the RT and LNT vibrational (infrared, far infrared and Raman spectra of these clathrates. All the observed changes in the vibrational spectra of these clathrates are referred to a host-guest interaction originating from weak hydrogen bonding between the ammonia hydrogen atoms from the host lattice and the p electron cloud of the guest (benzene molecules. In order to obtain an insight into the relative importance of the local crystalline field vs. the anharmonicity effects on the spectroscopic properties of the guest species upon enclathration, as well as to explain the observed band shifts and splittings, several quantum theoretical approaches are proposed.

Individual behavioral phenotypes: an integrative meta-theoretical framework. Why "behavioral syndromes" are not analogs of "personality".

Science.gov (United States)

Uher, Jana

2011-09-01

Animal researchers are increasingly interested in individual differences in behavior. Their interpretation as meaningful differences in behavioral strategies stable over time and across contexts, adaptive, heritable, and acted upon by natural selection has triggered new theoretical developments. However, the analytical approaches used to explore behavioral data still address population-level phenomena, and statistical methods suitable to analyze individual behavior are rarely applied. I discuss fundamental investigative principles and analytical approaches to explore whether, in what ways, and under which conditions individual behavioral differences are actually meaningful. I elaborate the meta-theoretical ideas underlying common theoretical concepts and integrate them into an overarching meta-theoretical and methodological framework. This unravels commonalities and differences, and shows that assumptions of analogy to concepts of human personality are not always warranted and that some theoretical developments may be based on methodological artifacts. Yet, my results also highlight possible directions for new theoretical developments in animal behavior research. Copyright © 2011 Wiley Periodicals, Inc.

Is the rotation of the femural head a potential initiation for cutting out? A theoretical and experimental approach

LENUS (Irish Health Repository)

Lenich, Andreas

2011-04-22

Abstract Background Since cut-out still remains one of the major clinical challenges in the field of osteoporotic proximal femur fractures, remarkable developments have been made in improving treatment concepts. However, the mechanics of these complications have not been fully understood. We hypothesize using the experimental data and a theoretical model that a previous rotation of the femoral head due to de-central implant positioning can initiate a cut-out. Methods In this investigation we analysed our experimental data using two common screws (DHS\\/Gamma 3) and helical blades (PFN A\\/TFN) for the fixation of femur fractures in a simple theoretical model applying typical gait pattern on de-central positioned implants. In previous tests during a forced implant rotation by a biomechanical testing machine in a human femoral head the two screws showed failure symptoms (2-6Nm) at the same magnitude as torques acting in the hip during daily activities with de-central implant positioning, while the helical blades showed a better stability (10-20Nm). To calculate the torque of the head around the implant only the force and the leverarm is needed (N [Nm] = F [N] * × [m]). The force F is a product of the mass M [kg] multiplied by the acceleration g [m\\/s2]. The leverarm is the distance between the center of the head of femur and the implant center on a horizontal line. Results Using 50% of 75 kg body weight a torque of 0.37Nm for the 1 mm decentralized position and 1.1Nm for the 3 mm decentralized position of the implant was calculated. At 250% BW, appropriate to a normal step, torques of 1.8Nm (1 mm) and 5.5Nm (3 mm) have been calculated. Comparing of the experimental and theoretical results shows that both screws fail in the same magnitude as torques occur in a more than 3 mm de-central positioned implant. Conclusion We conclude the center-center position in the head of femur of any kind of lag screw or blade is to be achieved to minimize rotation of the femoral head