WorldWideScience

Sample records for theoretical studies

  1. Theoretical Advanced Study Institute: 2014

    Energy Technology Data Exchange (ETDEWEB)

    DeGrand, Thomas [Univ. of Colorado, Boulder, CO (United States)

    2016-08-17

    The Theoretical Advanced Study Institute (TASI) was held at the University of Colorado, Boulder, during June 2-27, 2014. The topic was "Journeys through the Precision Frontier: Amplitudes for Colliders." The organizers were Professors Lance Dixon (SLAC) and Frank Petriello (Northwestern and Argonne). There were fifty-one students. Nineteen lecturers gave sixty seventy-five minute lectures. A Proceedings was published. This TASI was unique for its large emphasis on methods for calculating amplitudes. This was embedded in a program describing recent theoretical and phenomenological developments in particle physics. Topics included introductions to the Standard Model, to QCD (both in a collider context and on the lattice), effective field theories, Higgs physics, neutrino interactions, an introduction to experimental techniques, and cosmology.

  2. Theoretical studies of combustion dynamics

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-12-01

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

  3. A theoretical study on seasonality.

    Science.gov (United States)

    Schmal, Christoph; Myung, Jihwan; Herzel, Hanspeter; Bordyugov, Grigory

    2015-01-01

    In addition to being endogenous, a circadian system must be able to communicate with the outside world and align its rhythmicity to the environment. As a result of such alignment, external Zeitgebers can entrain the circadian system. Entrainment expresses itself in coinciding periods of the circadian oscillator and the Zeitgeber and a stationary phase difference between them. The range of period mismatches between the circadian system and the Zeitgeber that Zeitgeber can overcome to entrain the oscillator is called an entrainment range. The width of the entrainment range usually increases with increasing Zeitgeber strength, resulting in a wedge-like Arnold tongue. This classical view of entrainment does not account for the effects of photoperiod on entrainment. Zeitgebers with extremely small or large photoperiods are intuitively closer to constant environments than equinoctial Zeitgebers and hence are expected to produce a narrower entrainment range. In this paper, we present theoretical results on entrainment under different photoperiods. We find that in the photoperiod-detuning parameter plane, the entrainment zone is shaped in the form of a skewed onion. The bottom and upper points of the onion are given by the free-running periods in DD and LL, respectively. The widest entrainment range is found near photoperiods of 50%. Within the onion, we calculated the entrainment phase that varies over a range of 12 h. The results of our theoretical study explain the experimentally observed behavior of the entrainment phase in dependence on the photoperiod.

  4. THEORETICAL ASPECTS OF FILMMUSIC STUDY

    Directory of Open Access Journals (Sweden)

    Egorova Tatiana K.

    2014-04-01

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

  5. Theoretical studies of unconventional superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Groensleth, Martin Sigurd

    2008-07-01

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

  6. Theoretical studies of chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-12-01

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

  7. Theoretical and simulation studies of seeding methods

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-12-11

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

  8. Synthesis, crystal structure, theoretical study and luminescence ...

    Indian Academy of Sciences (India)

    Synthesis, crystal structure, theoretical study and luminescence property of a butterfly-like W/Cu/S cluster with 1,10-phenanthroline. AI-HUA CHENa,b, SU-CI MENGc,d, JIN-FANG ZHANGb,c and CHI ZHANGb,c,∗. aSchool of Chemical & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051,.

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

    African Journals Online (AJOL)

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

  10. Theoretical Studies of Rare Gas Halide Systems

    Science.gov (United States)

    1988-11-01

    The Journal of Chemical Physics , Vol...Mixtures of Hydrogen and Rare Gases." The Journal of Chemical Physics , Vol. 49, No. 12, pp. 5426-5437, December 1968. 6. Jacox, M.E., "Matrix Isolation...Xe+H." The Journal of Chemical Physics , Vol. 68, No. 11, pp. 4917-4929, June 1978. 8. Matcha, R.L., and Milleur, M.B., "Theoretical Studies

  11. Theoretical study on high order interior tomography

    Science.gov (United States)

    Yang, Jiansheng; Cong, Wenxiang; Jiang, Ming; Wang, Ge

    2013-01-01

    In this paper, we study a new type of high order interior problems characterized by high order differential phase shift measurement. This problem is encountered in local x-ray phase-contrast tomography. Here we extend our previous theoretical framework from interior CT to interior differential phase-contrast tomography, and establish the solution uniqueness in this context. We employ the analytic continuation method and high order total variation minimization which we developed in our previous work for interior CT, and prove that an image in a region of interest (ROI) can be uniquely reconstructed from truncated high order differential projection data if the image is known a priori in a sub-region of the ROI or the image is piecewise polynomial in the ROI. Preliminary numerical experiments support the theoretical finding. PMID:23324783

  12. Theoretical study on a water muffler

    Science.gov (United States)

    Du, T.; Chen, Y. W.; Miao, T. C.; Wu, D. Z.

    2016-05-01

    Theoretical computation on a previously studied water muffler is carried out in this article. Structure of the water muffler is composed of two main parts, namely, the Kevlar- reinforced rubber tube and the inner-noise-reduction structure. Rubber wall of the rubber tube is assumed to function as rigid wall lined with sound absorption material and is described by a complex radial wave number. Comparison among the results obtained from theoretical computation, FEM (finite element method) simulation and experiment of the rubber tube and that of the water muffler has been made. The theoretical results show a good accordance in general tendency with the FEM simulated and the measured results. After that, parametric study on the diameter of the inner structure and that of the rubber tube is conducted. Results show that the diameter of the left inner structure has the most significant effect on the SPL of the water muffler due to its location and its effect on the diameter ratio D2/D1.

  13. CO oxidation on gold nanoparticles: Theoretical studies

    DEFF Research Database (Denmark)

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

    2005-01-01

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

  14. Theoretical studies of hadrons and nuclei

    Energy Technology Data Exchange (ETDEWEB)

    COTANCH, STEPHEN R

    2007-03-20

    This report details final research results obtained during the 9 year period from June 1, 1997 through July 15, 2006. The research project, entitled Theoretical Studies of Hadrons and Nuclei , was supported by grant DE-FG02-97ER41048 between North Carolina State University [NCSU] and the U. S. Department of Energy [DOE]. In compliance with grant requirements the Principal Investigator [PI], Professor Stephen R. Cotanch, conducted a theoretical research program investigating hadrons and nuclei and devoted to this program 50% of his time during the academic year and 100% of his time in the summer. Highlights of new, significant research results are briefly summarized in the following three sections corresponding to the respective sub-programs of this project (hadron structure, probing hadrons and hadron systems electromagnetically, and many-body studies). Recent progress is also discussed in a recent renewal/supplemental grant proposal submitted to DOE. Finally, full detailed descriptions of completed work can be found in the publications listed at the end of this report.

  15. Theoretical pluralism in psychoanalytic case studies

    Science.gov (United States)

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

    2015-01-01

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

  16. Theoretical pluralism in psychoanalytic case studies.

    Science.gov (United States)

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

    2015-01-01

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

  17. Theoretical studies on aerosol agglomeration processes

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-12-31

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

  18. Studies In Theoretical High Energy Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-07-01

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

  19. Vibrational and theoretical study of selected diacetylenes.

    Science.gov (United States)

    Roman, Maciej; Baranska, Malgorzata

    2013-11-01

    Six commonly used disubstituted diacetylenes with short side-chains (RCCCCR, where R=CH2OH, CH2OPh, C(CH3)2OH, C(CH3)3, Si(CH3)3, and Ph) were analyzed using vibrational spectroscopy and quantum-chemical calculations to shed new light on structural and spectroscopic properties of these compounds. Prior to that the conformational analysis of diacetylenes was performed to search the Potential Energy Surface for low-energy minima. Theoretical investigations were followed by the potential energy distribution (PED) analysis to gain deeper insight into FT-Raman and FT-IR spectra that, in some cases, were recorded for the first time for the studied compounds. The analysis was focused mainly on spectral features of the diacetylene system sensitive to the substitution. Shifts of the characteristic bands and changes in bond lengths were observed when changing the substituent. Furthermore, Fermi resonance was observed in the vibrational spectra of some diacetylenes. FT-IR spectra were measured by using two methods, i.e. transmission (with KBr substrate) and Attenuated Total Reflection (ATR), showing the latter adequate and fast tool for IR measurements of diacetylenes. Additionally, Surface Enhanced Raman Spectroscopy (SERS) was applied for phenyl derivative for the first time to study its interaction with metallic nanoparticles that seems to be perpendicular. Copyright © 2013 Elsevier B.V. All rights reserved.

  20. Theoretical study of free electron laser physics

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Jae Gwon; Cho, Sung Oh; Jeong, Young Uk; Kim, Sun Kook; Lee, Byung Cheol; Cha, Byung Heon; Lee, Jong Min [Korea Atomic Energy Research Institute, Taejeon (Korea)

    2000-04-01

    A theoretical study of free electron laser physics is presented in this report. In particular, an analysis is given of the free electron laser with a linearly polarized magnetic wiggler. We describe the basic electron dynamics and gain mechanism in a free electron laser by solving the one-body classical Lorentz force equations in the presence of a periodic magnetic field and a plane electromagnetic wave. Phase space paths for electrons analogously related to those of a simple pendulum are used to describe the laser gain and saturation, and the evolution of the electron beam energy and position distributions. We present an analysis of the single-mode problem and a self-consistent nonlinear treatment of the finite transverse dimensional effects associated with the free electron laser in a steady state. Results computed by applying an external D.C. electric field to the system are discussed for investigating efficiency enhancement of the free electron lasers. Finally optical guiding effect in small signal regime is described to investigate the possibility of amplifying radiation fields in very long wigglers for large gain and high extraction efficiency. 14 refs., 45 figs. (Author)

  1. Theoretical study of bone sialoprotein in bone biomineralization

    CSIR Research Space (South Africa)

    Yang

    2011-05-01

    Full Text Available -1 Cells Tissues Organs DOI: 10.1159/000324648 Theoretical Study of Bone Sialoprotein in Bone Biomineralization Yang Yanga Donald Mkhontoe Qiang Cuib Nita Sahaia, c, d a Department of Geoscience, b Department of Chemistry and Theoretical...

  2. EXPERIMENTAL AND THEORETICAL NMR STUDY OF 4-(1 ...

    African Journals Online (AJOL)

    Preferred Customer

    experimental and theoretical data have showed that the molecular geometry and the ... 1D and 2D hetero- and homonuclear NMR methods enable to ... The essence of this study is briefly to report experimental and theoretical NMR features of.

  3. Theoretical study of conjugated porphyrin polymers

    DEFF Research Database (Denmark)

    Pedersen, T.G.; Lynge, T.B.; Kristensen, P.K.

    2005-01-01

    for these applications. From a theoretical analysis of excitons in long metalloporphyrin chains, we demonstrate that the binding energy is much lower than in usual conjugated polymers. Our calculated absorption spectra are in good agreement with measurements. (c) 2004 Elsevier B.V. All rights reserved....

  4. Theoretical Studies in Elementary Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Collins, John C.; Roiban, Radu S

    2013-04-01

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

  5. Theoretical study of the electron paramagnetic resonance ...

    Indian Academy of Sciences (India)

    Abstract. The electron paramagnetic resonance (EPR) parameters (the g factors, hy- perfine structure constants and the superhyperfine parameters) for the tetragonal Ir2+ centre in NaCl are theoretically investigated from the perturbation formulas of these parameters for a 5d7 ion in tetragonally elongated octahedra.

  6. Novae a theoretical and observational study

    Science.gov (United States)

    Soraisam, Monika D.

    2016-02-01

    In this thesis, we present studies relating to novae that include both theoretical and ob- servational aspects. Being hosted by accreting white dwarfs (WDs), they have drawn attention in the context of the supernova Ia (SN Ia) progenitor problem. In the case of the nova explosion, the WD host is not disrupted. Instead, it continues to supply energy, even after the optical outbust, via stable nuclear burning of the remnant hydrogen envelope that survived the outburst. Accordingly, nova emission progresses toward the harder part of the electromagnetic spectrum, where it lasts longer than in the optical regime. As a consequence, novae are found to constitute the majority of the observed supersoft X-ray sources (SSSs). This is particularly well established for the galaxy M31. For high mass accretion rates in the unstable nuclear burning regime (or nova regime), there is evidence that significant mass accumulation by the WD is possible. This paved the way for SN Ia progenitor models in the single degenerate (SD) scenario involving novae. Based on the statistics of novae in M31, which is the most frequently used target for nova surveys, we investigate the role that novae may play in producing SNe Ia. Using multicycle nova evolution models and the observationally inferred nova rate in M31, we estimate the maximal SN Ia rate that novae can produce, assuming that all of the involved WDs reach the Chandrasekhar mass. Comparing this rate to the observationally inferred SN Ia rate for M31 constrains the contribution of the nova channel to the SN Ia rate to 2-7%. Additionally, we demonstrate that a more powerful diagnostic can be obtained from statistics of fast novae, which are characterized by decline times t2 10 days. Most novae resulting from a typical SD SN Ia progenitor accreting in the nova regime are fast. Specifically, as the WD in the nova grows in mass, it produces novae more frequently and with decreasing decline times. We therefore investigate how efficiently fast

  7. Experimental and theoretical study of horizontal-axis wind turbines

    OpenAIRE

    Anderson, Michael Broughton

    1981-01-01

    An experimental and theoretical study of horizontal-axis wind turbines is undertaken. The theoretical analyses cover the four major areas of aerodynamics, turbulence. aeroelasticity and blade optimisation. EXisting aerodynamic theories based on blade-element theory for predicting the loads on a wind turbine blade are reviewed and extended to include non-uniform flow, tip losses and the 'turbulent wake' state. A theoretical model based on a free vortex representation of a ...

  8. Theoretical & Experimental Studies of Elementary Particles

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-10-04

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

  9. Theoretical Studies of Hydrogen Storage Alloys.

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Hannes

    2012-03-22

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

  10. 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

  11. Theoretical Study of Semiconductor Laser under Modulation

    Science.gov (United States)

    Boukari, O.; Hassine, L.; Dherbecourt, P.; Latry, O.; Ketata, M.; Bouchriha, H.

    2007-09-01

    In this paper we present a description of the chirp induced in a direct modulated DFB laser. Our study is follows two different approaches. The first approach is based on a resolution of the rate equations of laser; the second, on a simulation of a heterodyne system with the Optisystem software. This study enables us to visualize the chirp in the RF field. We also characterize it according to the injection current i(t) parameters, such as the amplitude and the frequency of the modulation. The aim of our study is to choose the appropriate values of these parameters, in order to use the direct modulated DFB laser as an optical tunable source for Coherent Optical Frequency Domain Reflectometry technique (C-OFDR). We demonstrate that the optical frequency of these lasers can be controlled via the injection current i(t) and it can be linearly swept (chirped) over some tens of gigahertz.

  12. Theoretical Studies Of Small Boson Clusters

    CERN Document Server

    Chen, Y

    2005-01-01

    This work uses the DVR method to study the vibrational states of small boson clusters. With the adiabatic hyperspherical approximation, the lower and upper bounds of the bound states of the helium trimer are calculated. The first fully converged 3-dimensional basis set variational calculation for this system is carried out using Pekeris coordinates and the Laguerre basis functions. Two bound states are found for the system, as well as a third state which might be an Efimov state. The same method is used to study the bound states and resonance states of the neon trimer using a realistic potential, and proved to be efficient and accurate.

  13. THEORETICAL STUDY OF CATALYTIC HYDROGENATION OF ...

    African Journals Online (AJOL)

    Preferred Customer

    Hydrogen. (H2). Figure 1. Drawings of molecules contained in the chemical systems studied. During the hydrogenation process of each molecule, one atom of the hydrogen molecule is turned to the oxygen atom O of the adsorbed molecule. At the beginning of process, the distance of OH between those both atoms was 10 ...

  14. Synthesis, Crystal Structure, Theoretical Study, The

    Indian Academy of Sciences (India)

    Supramolecular Isomerism in Nonmolecular Solids? A case study of Copper Pyridazine Halides J. Chem. Sci. 128 1687. 15. Chen C, Ma J F, Liu B, Yang J and Liu Y Y 2011 Two. Unusual 3D Copper(II) Coordination Polymers Con- structed by p-Sulfonated Calixarenes and Bis(triazolyl). Ligands Cryst. Growth Des. 11 4491.

  15. THEORETICAL STUDY ON ELECTRONIC STRUCTURES AND ...

    African Journals Online (AJOL)

    Preferred Customer

    Luminescent materials [1, 2] have extensive applications in medical diagnostics, molecular biology, aviation, and material science. The incorporation of boron atoms into extended organic π-systems is widely studied due to intriguing electronic and photophysical properties. These properties are commonly arisen from the ...

  16. Global Leadership Study: A Theoretical Framework

    Science.gov (United States)

    Perkins, Anne W.

    2009-01-01

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

  17. Theoretical Frameworks for Studying Female Marriage Migrants

    Science.gov (United States)

    Merali, Noorfarah

    2008-01-01

    Transnational marriages account for a significant proportion of family-based immigration to North America. An increasing number of immigrant men are choosing to marry women from their countries of origin, and an increasing number of nonimmigrant men are choosing to marry women from other countries. Existing studies on the experiences of foreign…

  18. Theoretical and experimental studies on the foundation theoretical and experimental studies on the foundation of mesomechanics

    Science.gov (United States)

    Chudnovsky, A.; Wu, S.

    1992-06-01

    The report summarizes a closely coupled experimental and theoretical investigation of various stages of Fracture Process: (1) accumulation of 'damage' on submicroscopical and microscopical scales leading to crack initiation; (2) slow (subcritical) crack growth and an evolution of the damage zone; (3) transition to dynamic crack growth and the catastrophic failure. The experimental part of the program is focused on the observation and quantitative characterization of damage preceding and accompanying crack initiation and growth. A special experimental setup for studying the fracture process under variable stress field is reported in Chapter 2. A leading role of crack-damage interaction in fracture process is well documented. A new formalism for solution of crack-microcrack array interaction problem and its successful implementation in the evaluation of crack layer driving forces is presented in Chapter 3. A new model of the process zone, which generalizes the well-known Dagdale-Barenblatt model is presented in Chapter 4. A new measure for material toughness and the prediction of R-curve behavior illustrate the practical application of our model. Experimental examinations of our model under various test conditions are reported in Chapters 4, 5 and 6. The development of the constitutive equations for Crack Layer evolution and their experimental examinations under stress relaxation, fatigue and creep conditions are reported in Chapters 5 and 6. An accelerated test procedure and the formulation of crack layer instability criteria as a substitution for the conventional fracture toughness parameters are also discussed in Chapter 6.

  19. Theoretical study of a molecular turbine.

    Science.gov (United States)

    Perez-Carrasco, R; Sancho, J M

    2013-10-01

    We present an analytic and stochastic simulation study of a molecular engine working with a flux of particles as a turbine. We focus on the physical observables of velocity, flux, power, and efficiency. The control parameters are the external conservative force and the particle densities. We revise a simpler previous study by using a more realistic model containing multiple equidistant vanes complemented by stochastic simulations of the particles and the turbine. Here we show that the effect of the thermal fluctuations into the flux and the efficiency of these nanometric devices are relevant to the working scale of the system. The stochastic simulations of the Brownian motion of the particles and turbine support the simplified analytical calculations performed.

  20. Theoretical Study of White Dwarf Double Stars

    Science.gov (United States)

    Hira, Ajit; Koetter, Ted; Rivera, Ruben; Diaz, Juan

    2015-04-01

    We continue our interest in the computational simulation of the astrophysical phenomena with a study of gravitationally-bound binary stars, composed of at least one white dwarf star. Of particular interest to astrophysicists are the conditions inside a white dwarf star in the time frame leading up to its explosive end as a Type Ia supernova, for an understanding of the massive stellar explosions. In addition, the studies of the evolution of white dwarfs could serve as promising probes of theories of gravitation. We developed FORTRAN computer programs to implement our models for white dwarfs and other stars. These codes allow for different sizes and masses of stars. Simulations were done in the mass interval from 0.1 to 2.0 solar masses. Our goal was to obtain both atmospheric and orbital parameters. The computational results thus obtained are compared with relevant observational data. The data are further analyzed to identify trends in terms of sizes and masses of stars. We hope to extend our computational studies to blue giant stars in the future. Research Supported by National Science Foundation.

  1. Experimental and theoretical study of reflux condensation

    Energy Technology Data Exchange (ETDEWEB)

    Bakke, Knut

    1997-12-31

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

  2. Theoretical Studies of Strong Correlations in Cuprates

    Science.gov (United States)

    Mistark, Peter

    This thesis presents work that has been done to describe the high temperature superconducting cuprates by going beyond first principles calculations using the Hubbard model with (pi,pi) antiferromagnetic and BCS superconducting order. The unique approach here is to fit the Hubbard model to either first principles or experimental band structure and obtain electronic structure properties by self consisting the antiferromagnetic and superconducting gaps as well as self consistently computing self energy corrections. The self energy corrections are determined through the QPGW model which correctly describes the cuprates as having intermediate coupling of electrons. These methods of modeling cuprates are used to describe the experimental results of spectroscopies such as photoemission and scanning tunneling spectroscopy. The first topic presented here studies the one, three, and four band versions of the Hubbard model. It is shown that, in the three and four band model, by fitting the tight binding parameters to first principles calculations and the antiferromagnetic gap to experimental gap measurements, cuprates should be described as charge transfer insulators instead of Mott insulators which is predicted by one band models. The one, three, and four band models with parameters fit to experiment predict a negative electronic compressibility. This phenomenon is shown to be due to a dramatic decrease in the Hubbard U with increased electron doping away from half filling. Switching focus to hole doped cuprates, the addition of superconducting order reveals a property known as Fermi surface free superconductivity. Fermi surface free superconductivity drives a topological transition from open to closed Fermi surfaces in the hole doped cuprates. STM measurements of the local density of states on hole doped cuprates show a gap filling rather than a gap closing with increased doping. A model of nanoscale phase separation in conjunction with a Coulomb gap which describes stripe

  3. Theoretical studies of the marine sulfur cycle

    Science.gov (United States)

    Toon, Owen B.; Kasting, James B.; Liu, May S.

    1985-01-01

    Several reduced sulfur compounds are produced by marine organisms and then enter the atmosphere, where they are oxidized and ultimately returned to the ocean or the land. The oceanic dimethyl sulfide (DMS) flux, in particular, represents a significant fraction of the annual global sulfur input to the atmosphere. In the atmosphere, this gas is converted to sulfur dioxide (SO2), methane sulfonic acid, and other organic acids which are relatively stable and about which little is known. SO2 is a short lived gas which, in turn, is converted to sulfuric acid and other sulfate compounds which contribute significantly to acid rain. Because of the complexity of the sulfur system, it is not well understood even in the unperturbed atmosphere. However, a number of new observations and experiments have led to a significant increase in the understanding of this system. A number of one dimensional model experiments were conducted on the gas phase part of the marine sulfur cycle. The results indicate the measured concentration of DMS and the amplitude of its diurnal cycle are in agreement with estimates of its global flux. It was also found that DMS can make a large contribution to the background SO2 concentration in the free troposphere. Estimates of CS2 concentrations in the atmosphere are inconsistent with estimated fluxes; however, measured reaction rates are consistent with the observed steep tropospheric gradient in CS2. Observations of CS2 are extremely sparse. Further study is planned.

  4. Theoretical studies of homogeneous catalysts mimicking nitrogenase.

    Science.gov (United States)

    Sgrignani, Jacopo; Franco, Duvan; Magistrato, Alessandra

    2011-01-10

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

  5. Theoretical Studies of Homogeneous Catalysts Mimicking Nitrogenase

    Directory of Open Access Journals (Sweden)

    Alessandra Magistrato

    2011-01-01

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

  6. Theoretical study of cisplatin adsorption on silica

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-11-15

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

  7. Theoretical and Experimental Studies in Accelerator Physics

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-03-08

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

  8. Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-11-14

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

  9. A theoretical and experimental study of coplanar waveguide shunt stubs

    Science.gov (United States)

    Dib, Nihad I.; Ponchak, George E.; Katehi, Linda P. B.

    1993-01-01

    A comprehensive theoretical and experimental study of straight and bent coplanar waveguide (CPW) shunt stubs is presented. In the theoretical analysis, the CPW is assumed to be inside a cavity while, the experiments are performed on open structures. For the analysis of CPW discontinuities with air-bridges, a hybrid technique was developed which was validated through extensive theoretical and experimental comparisons. The effect of the cavity resonances on the behavior of the stubs with and without air-bridges is investigated. In addition, the encountered radiation loss due to the discontinuities is evaluated experimentally.

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

    Science.gov (United States)

    Shively, Rachel L.

    2016-01-01

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

  11. Theoretical study (ab initio and DFT methods) on acidic dissociation ...

    African Journals Online (AJOL)

    Analytical measurement of materials requires exact knowledge of their acid dissociation constant (pKa) values. In recent years, quantum mechanical calculations have been extensively used to study of acidities in the aqueous solutions and the results were compared with the experimental values. In this study, a theoretical ...

  12. Diffusion in liquids a theoretical and experimental study

    CERN Document Server

    Tyrrell, H J V

    1984-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Anna-Lena Rostvall

    2005-12-01

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

  14. Theoretical studies of the spin-Hamiltonian parameters for the ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 70; Issue 4. Theoretical studies of the spin-Hamiltonian parameters for the orthorhombic Pr4+ centers in Sr2CeO4 ... Author Affiliations. Wen-Lin Feng1. Department of Applied Physics, Chongqing Institute of Technology, Chongqing 400050, People Republic of China ...

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

    Indian Academy of Sciences (India)

    Author for correspondence (harjinder.singh@iiit.ac.in) small gold clusters with xDNA base pairs (Sharma et al. 2009) have motivated us to carry out a theoretical study on interaction of proline with gold nanoparticles. Proline is unique among the natural amino acids as its side chain is cyclized to the backbone, which gives ...

  16. Trends In The Study Of Language Variation:Theoretical And ...

    African Journals Online (AJOL)

    Register study, stylistics, sociolinguistics, discourse analysis, and English for specific purposes all deal with language variation. This can be gleaned from several perspectives. In this paper, however, we have tried to look at the issue of variation from two main perspectives namely: the theoretical and the taxonomic.

  17. An experimental and theoretical study of oligo- and polyelectrolyte adsorption

    NARCIS (Netherlands)

    Schee, van der H.A.

    1984-01-01

    The purpose of this study is the description of the behaviour of a model polyelectrolyte near a model interface.

    Chapter 1 gives a general background and the outline of the investigations.

    The chapters 2 and 3 comprise the theoretical parts. Chapter 2 considers the applicability of

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

    African Journals Online (AJOL)

    Theoretical study on acidic dissociation constant of xylenol orange in aqueous solution. Bull. Chem. Soc. Ethiop. 2017, 31(1). 129 modeled. Hartree-Fock ab initio and density functional geometry optimizations were performed with the Gaussian 09 program. The optimizations were done using HF/6-31+G(d) method. The.

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

    African Journals Online (AJOL)

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

  20. Theoretical study on the molecular and crystal structures of nitrogen ...

    Indian Academy of Sciences (India)

    mainly contributed by the p orbital of N atom and the valence band (HOCO) from the p orbital of F atom. Keywords. Molecular; crystal; structure; property; theoretical study. 1. Introduction ... the global search was confined to these groups only. By analyzing the simulation trajectory of molecular packing within seven space ...

  1. Piezoelectricity in quasicrystals: A group-theoretical study

    Indian Academy of Sciences (India)

    and tabulated employing a compact notation. The results of this group-theoretical study are briefly discussed. Keywords. Quasicrystals; pentagonal and icosahedral point groups; piezoelectricity; non-vanishing and independent tensor coefficients; irreducible representations; compo- sition series. PACS Nos 62.40+i; 77.60+v.

  2. Synthesis, experimental and theoretical studies of two cocrystals in 1 ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 11. Synthesis, experimental and theoretical studies of two cocrystals in 1:1 stoichiometric ratio from 4,4'-bithiazole-2,2'-diamine with two hydrogen acceptor molecules. Zohreh Rashidi Ranjbar Ali Morsali. Articles Volume 127 Issue 11 November 2015 pp ...

  3. Theoretical study on the optical properties of polyvinylidene fluoride crystal

    CERN Document Server

    Duan Chun Gang; Yin Wei Guo; Liu Jian Jun; Hardy, J R; Bai Meng Jun; Ducharme, S

    2003-01-01

    We report our first-principles studies on the linear and non-linear optical properties of ferroelectric polyvinylidene fluoride crystal. Calculated values of the refractive indices agree well with experiments. As regards the second-harmonic-generation coefficients, theoretical values are larger than experimental ones. Possible reasons for the discrepancy are discussed.

  4. Theoretical study on mechanism, kinetics, and thermochemistry of ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 6. Theoretical study on mechanism, kinetics, and thermochemistry of the gas phase reaction of 2,2,2-trifluoroethyl butyrate with OH radicals at 298 K. Nand Kishor Gour Bhupesh Kumar Mishra Hari Ji Singh. Regular Articles Volume 127 Issue 6 June 2015 ...

  5. Theoretical study of a twin-tube magnetorheological damper concept

    OpenAIRE

    Gołdasz, Janusz

    2017-01-01

    In this study, the author presents a theoretical model of a semi-active magnetorheological (MR) twin-tube damper concept. The model relies on geometric variables and material properties and can be used in engineering and research studies on damper structures. Other non-linear characteristics, namely, the fluid chamber compressibility, fluid inertia, cylinder elasticity, friction, one-way check valves are included into the model as well. The author studies the performance of the damper model a...

  6. Theoretical studies of the spin-Hamiltonian parameters for the ...

    Indian Academy of Sciences (India)

    Theoretical studies of spin-Hamiltonian (SH) parameters associated with. Pr4+ in Sr2CeO4 single crystals have been made by ... other is the perturbation theory method (PTM) [7,8]. As suggested in previous studies [7–10], the PTM ... k (θj,φj) can be obtained from the local lattice struc- tural parameters of the studied system.

  7. Drug and Alcohol Studies (Volume 2: Theoretical Studies)

    OpenAIRE

    MacGregor, S.; Thom, B

    2014-01-01

    VOLUME TWO: THEORETICAL PERSPECTIVES Excerpt from Drug, Set and Setting: The Basis for Controlled Intoxicant Use N. Zinberg Sociocultural Anthropology and Alcohol and Drug Research Geoffrey Hunt and Judith Barker Towards a Unified Theory Addiction Is a Brain Disease and It Matters Alan Leshner Drug Dependence A. Thomas McLellan et al A Chronic Mental Illness Alcohol Dependence Griffith Edwards and Milton Gross Provisional Description of a Clinical Syndrome Illicit Drugs and the Rise of Epidem...

  8. Theoretical study of fractal growth and stability on surface

    DEFF Research Database (Denmark)

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

    2009-01-01

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

  9. Theoretical Study of Structure and Synthesis Mechanism of Superheavy Nuclei

    Science.gov (United States)

    Zhou, Shan-Gui

    The study of superheavy nuclei (SHN) is on the frontier of modern nuclear physics. In recent years, we have carried out theoretical investigations of both the structure properties and the synthesis mechanism of SHN. In this contribution, we briefly review these progresses and focus on the study of potential energy surfaces and fission barriers of actinide nuclei by using the MDC-RMF model and that of the fusion mechanism by using the ImQMD model.

  10. Theoretical study of electron transport throughout some molecular structures

    Science.gov (United States)

    Abbas, Mohammed A. A.; Hanoon, Falah H.; Al-Badry, Lafy F.

    2017-11-01

    The present work is a theoretical study of the electronic properties of some molecular structures. The system that takes into account in the study is left lead-donor-molecule-acceptor-right lead. The molecule, such as (phenyl, biphenyl, triphenyl, naphthalene, anthracene, and phenanthrene), is threaded by magnetic flux. This work contains two parts. First is computing density of states of the molecular structures as a closed system by density functional theory (DFT). Second is calculating the transmission probability and electric current of such molecular structures as an open system by steady-state theoretical model. Furthermore, the most important effects, taking into consideration are quantum interference, magnetic flux, and interface structure. Our results show that the connection of the molecule to the two leads, the number of rings, the magnetic flux, and the geometrical structure of the molecule play an important role in determining the energy gap of molecular structures.

  11. Information Theoretic Studies and Assessment of Space Object Identification

    Science.gov (United States)

    2014-03-24

    AFRL-OSR-VA-TR-2014-0119 INFORMATION THEORETIC STUDIES AND ASSESMENTS OF SPACE-OBJECT IDENTIFICATION Sudhakar Prasad UNIVERSITY OF NEW MEXICO Final... computational -imaging approach to encoding the field depth of a target using the rotation of a point-spread function based on the orbital angular momentum (OAM... Computing the statistical entropy and associated MI requires the evaluation of statistical averages of logarithms of PDs and their ratios, as we have

  12. Experimental and theoretical study on the electrospinning nanoporous fibers process

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Jianghui; Si, Na [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China); Xu, Lan, E-mail: lanxu@suda.edu.cn [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China); Nantong Textile Institute of Soochow University, Nantong (China); Tang, Xiaopeng; Song, Yanhua; Sun, Zhaoyang [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China)

    2016-02-15

    Porous materials can be prepared by sol–gel method, hydrothermal synthesis method, electrospinning and other methods. In this paper, electrospun porous nanofibers were prepared by adjusting electrospinning parameters. And the properties of obtained porous nanofiber mats were investigated. Theoretical analysis and experiment research were carried out to research mechanical mechanism of electrospun porous nanofibers, and could be used to optimize and control the porous structure. The theoretical analysis results were further verified according to the experimental data. In addition, Bernoulli equation was used to study the electrospinning “splaying” process. We found the ratio of pore width to pore length was varied along with the variation of the internal pressure of the jet, and the internal pressure of the jet increases with the velocity of the charged jet decreases. - Highlights: • Mechanical mechanism of electrospun porous nanofibers process was studied. • A simplifying gas–liquid two-phase flow model was established. • Bernoulli equation was used to study the electrospinning “splaying” process. • The theoretical results were in good agreement with the experimental data. • The electrospinning parameters affected the surface morphology of charged jet.

  13. Sociomateriality: a theoretical framework for studying distributed medical education.

    Science.gov (United States)

    MacLeod, Anna; Kits, Olga; Whelan, Emma; Fournier, Cathy; Wilson, Keith; Power, Gregory; Mann, Karen; Tummons, Jonathan; Brown, Peggy Alexiadis

    2015-11-01

    Distributed medical education (DME) is a type of distance learning in which students participate in medical education from diverse geographic locations using Web conferencing, videoconferencing, e-learning, and similar tools. DME is becoming increasingly widespread in North America and around the world.Although relatively new to medical education, distance learning has a long history in the broader field of education and a related body of literature that speaks to the importance of engaging in rigorous and theoretically informed studies of distance learning. The existing DME literature is helpful, but it has been largely descriptive and lacks a critical "lens"-that is, a theoretical perspective from which to rigorously conceptualize and interrogate DME's social (relationships, people) and material (technologies, tools) aspects.The authors describe DME and theories about distance learning and show that such theories focus on social, pedagogical, and cognitive considerations without adequately taking into account material factors. They address this gap by proposing sociomateriality as a theoretical framework allowing researchers and educators to study DME and (1) understand and consider previously obscured actors, infrastructure, and other factors that, on the surface, seem unrelated and even unimportant; (2) see clearly how the social and material components of learning are intertwined in fluid, messy, and often uncertain ways; and (3) perhaps think differently, even in ways that disrupt traditional approaches, as they explore DME. The authors conclude that DME brings with it substantial investments of social and material resources, and therefore needs careful study, using approaches that embrace its complexity.

  14. Theoretical study for solar air pretreatment collector/regenerator

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-07-01

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

  15. Theoretical studies of the electronic structure of small metal clusters

    Science.gov (United States)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

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

    Directory of Open Access Journals (Sweden)

    Zoran Zdravkovski

    2006-02-01

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

  17. Theoretical studies of ionic conductivity of crosslinked chitosan membranes

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-11-15

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

  18. Theoretical and Experimental Study of Bimetal-Pipe Hydroforming.

    Science.gov (United States)

    Dezhi, Zeng; Kuanhai, Deng; Taihe, Shi; Yuanhua, Lin; Hongjun, Zhu; Tianlei, Li; Yongxing, Sun

    2014-12-01

    The corrosion of oil country tubular goods (OCTG) gets more and more serious especially in the acidic environment. So, it is very important to develop a perfect anticorrosion technology for exploring sour oil and gas fields economically and safely. Analysis indicates that the bimetal-pipe (BP) which consists of the base layer of low carbon steel and a corrosion resistant alloy (CRA) cladding layer is an economic and reliable anticorrosion technology and has broad application prospects in the transportation of acid medium. However, theoretical study of hydraulic expansion mechanism for BP is not enough. In this paper, the deformation compatibility condition of BP was obtained by studying the deformation rule of the (CRA) liner and the outer pipe of carbon steel in the forming process; the mechanical model which can compute the hydroforming pressure of BP has been established based on the nonlinear kinematic hardening characteristics of material; furthermore, based on the stress strain curve of inner pipe simultaneously, the calculation method of the plastic hardening stress has been proposed. Thus, the accurate method for computing the forming pressure was obtained. The experimental data show that results are consistent with results of the proposed model. It indicates that the model can be used to provide theoretical guidance for the design and production as well as use of BP.

  19. Theoretical Studies of the Surface Tension of Liquid Metal System

    Science.gov (United States)

    Stroud, D. G.; Shih, W. H.

    1985-01-01

    A major goal of this project is to understand the surface tension and other thermophysical properties of liquid metals and alloys from a fundamental viewpoint. The approach is to calculate these quantities by a first principles technique which combines the statistical-mechanical theory of the liquid state with an electronic pseudopotential theory of electrons in metals. The inhomogeneity of the surface is treated using an ionic-density-functional formalism developed with the support of NASA. Of particular interest are the variation of surface tension with temperature and impurity concentration: such variations strongly influence the types of convection which make take place in a low-gravity environment. Some progress has already been achieved in computing the reduction of surface tension due to the presence of low-surface-tension impurities, and the corresponding surface segregation of such impurities. In the coming year, it is planned to concentrate on the surface properties of materials of particular interest to the MSA program: Si, Ga and GaSn alloys. An additional goal is to gain some theoretical understanding of the high temperature thermophysical properties of liquid metals, particularly high melting point materials which have not been studied extensively from a theoretical viewpoint.

  20. THEORETICAL ANALYSIS STUDY OF FORMATION OF FUTURE LEGAL LAWYERS

    Directory of Open Access Journals (Sweden)

    Eugene Stepanovich Shevlakov

    2015-09-01

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

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

    Science.gov (United States)

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

    1981-01-01

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

  2. Experimental and theoretical study of metal combustion in oxygen flows

    CERN Document Server

    El-Rabii, Hazem; Muller, Maryse

    2016-01-01

    The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the upper end by laser irradiation. Three main stages of the combustion process have been identified experimentally: (1) Induction period, during which the rod is heated until an intensive metal oxidation begins at its upper end; (2) Static combustion, during which a laminar liquid "cap" slowly grows on the upper rod end; and, after the liquid cap detachment from the sample, (3) Dynamic combustion, which is characterized by a rapid metal consumption and turbulent liquid motions. An analytical description of these stages is given. In particular, a model of the dynamic combustion is constructed based on the turbulent oxygen transport through the liquid metal-oxide flow. This model yields a simple expression for the fraction of metal burned in the process, and allows one to calcul...

  3. Electron transport through a quantum interferometer: a theoretical study

    Science.gov (United States)

    Maiti, Santanu K.

    2010-05-01

    In the present work, we explore the properties of electron transport through a quantum interferometer attached symmetrically to two one-dimensional semi-infinite metallic electrodes, namely the source and the drain. The interferometer is made up of two sub-rings where individual sub-rings are penetrated by the Aharonov-Bohm (AB) fluxes phi1 and phi2, respectively. We adopt a simple tight-binding framework to describe the model, and all the calculations are done based on the single-particle Green's function formalism. Our exact numerical calculations describe two-terminal conductance and current as functions of the interferometer-to-electrode coupling strength, magnetic fluxes threaded by left and right sub-rings of the interferometer and the difference of these two fluxes. Our theoretical results reveal several interesting features of electron transport across the interferometer, and these aspects may be utilized to study electron transport in AB geometries.

  4. Theoretical study of disorder induced magnetoresistance in graphene

    Science.gov (United States)

    Adam, Shaffique; Ping, Jinglei; Yudhistira, Indra; Ramakrishnan, Navneeth; Cho, Sungjae; Fuhrer, Michael S.

    2014-03-01

    In this work we predict theoretically that carrier density inhomogeneity provides a new mechanism for classical magnetoresistance. For concreteness, we study the case of graphene where density inhomogeneity and carrier scattering is dominated by charged impurities, although the mechanism itself is quite general and applies to other systems in which there are large spatial fluctuations of the carrier density. Calculations using an effective medium approximation show that low-field magnetoresistance becomes a universal function of the ratio between the average carrier density and the fluctuations of the carrier density, and scales as a power-law when this ratio is large. Our finding is in excellent agreement with recent experimental results. This work is supported by the Singapore National Research Foundation NRF-NRFF2012-01.

  5. Theoretical study on alkaline hydrolysis of trinitrotoluene: later steps

    Directory of Open Access Journals (Sweden)

    Liudmyla K. Sviatenko

    2015-10-01

    Full Text Available Alkaline hydrolysis is an effective method to destroy such the pollutant as 2,4,6-trinitrotoluene (TNT in solution and in well-mixed soil. The mechanism of hydrolytic transformation of polynegative complex, which is one of the products of early stages of TNT hydrolysis, was theoretically investigated at the SMD(Pauling/M06-2X/6-31+G(d,p level under alkali condition. The studied process consists of more than twenty steps and includes a six-membered cycle cleavage and sequenced [1,3]-hydrogen migration and C-C bond rupture. The highest energy barrier is observed for interaction of nitromethanide with hydroxide. The most exothermic steps are C–C bonds breaking. As a result final products such as formate, acetate, ammonium, and nitrogen are formed.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-05-15

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

  7. Theoretical study of irradiation effects in close binaries

    Directory of Open Access Journals (Sweden)

    Srinivasa Rao M.

    2009-01-01

    Full Text Available The effect of irradiation is studied in a close binary system assuming that the secondary component is a point source, moving in a circular orbit. The irradiation effects are calculated on the atmosphere of the primary component in a 3-dimensional Cartesian coordinate geometry. In treating the reflection effect theoretically, the total radiation (ST is obtained as the sum of the radiation of 1 the effect of irradiation on the primary component which is calculated by using one dimensional rod model (Sr and 2 the self radiation of the primary component which is calculated by using the solution of radiative transfer equation in spherical symmetry (Ss. The radiation field is estimated along the line of sight of the observer at infinity. It is shown how the radiation field changes depending on the position of the secondary component.

  8. Theoretical Study of Irradiation Effects in Close Binaries

    Directory of Open Access Journals (Sweden)

    Srinivasa Rao, M.

    2009-06-01

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

  9. Theoretical and experimental study of 15N NMR protonation shifts.

    Science.gov (United States)

    Semenov, Valentin A; Samultsev, Dmitry O; Krivdin, Leonid B

    2015-06-01

    A combined theoretical and experimental study revealed that the nature of the upfield (shielding) protonation effect in 15N NMR originates in the change of the contribution of the sp(2)-hybridized nitrogen lone pair on protonation resulting in a marked shielding of nitrogen of about 100 ppm. On the contrary, for amine-type nitrogen, protonation of the nitrogen lone pair results in the deshielding protonation effect of about 25 ppm, so that the total deshielding protonation effect of about 10 ppm is due to the interplay of the contributions of adjacent natural bond orbitals. A versatile computational scheme for the calculation of 15N NMR chemical shifts of protonated nitrogen species and their neutral precursors is proposed at the density functional theory level taking into account solvent effects within the supermolecule solvation model. Copyright © 2015 John Wiley & Sons, Ltd.

  10. Theoretical and Experimental Study of Plasmonic Polymer Solar Cells

    DEFF Research Database (Denmark)

    Mirsafaei, Mina; Adam, Jost; Madsen, Morten

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

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

    Indian Academy of Sciences (India)

    The aim of the present paper is to employ theoretical methods to investigate the zero field splitting (ZFS) parameter and to investigate the position of the dopant in the host. These theoretical calculations have been compared with the empirical results. The superposition model (SPM)with themicroscopic spin-Hamiltonian ...

  12. A Observational and Theoretical Study of Squall Line Evolution

    Science.gov (United States)

    Rasmussen, Erik Nels

    By utilizing a number of Doppler radar observations of ten squall lines, a certain class of squall lines is documented that is quasi-two-dimensional and has a solid leading edge at some time during the life cycle. It is found that the kinematic structure of these systems can be described as being due to a sloping zone of negative horizontal vorticity which extends across the entire squall line. Further, the evolution of these systems can be characterized by the sloping of this vorticity zone from erect to more horizontal orientations. The existence of the vorticity zone appears to be due to buoyancy gradients extending across the system. The primary difference between the systems studied is the rate at which tilting occurs. Motivated by the observations, a new theory is developed for squall line evolution. The theory allows for an environment with two layers characterized by differing shear values, and the squall line is characterized by a sloping region with a specified average vorticity. Using a circulation tendency approach, the rate of change of squall line slope is predicted based on environmental shear and cold pool strength. The predictions of the theory compare well with observations, and previously published theoretical and modelling results.

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

    Directory of Open Access Journals (Sweden)

    Bambang Sutrisno

    2014-01-01

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

  14. Theoretical studies of potential energy surfaces and computational methods

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-12-01

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

  15. Experimental and theoretical NMR study of selected oxocarboxylic acid oximes.

    Science.gov (United States)

    Malek, Kamilla; Vala, Martin; Kozłowski, Henryk; Proniewicz, Leonard M

    2004-01-01

    1H and 13C NMR spectra of the oxocarboxylic acid oximes 2-hydroxyiminopropanoic acid (1), 2-(4-methylthiazol-2-yl)-2-(hydroxyimino)acetic acid (2) and 2-cyano-2-(hydroxyimino)acetic acid (3) were measured in DMSO-d6, D2O and acetone-d6 solutions. The data indicate the presence of hydrogen bonding in 1 and 2 and a strong electron-withdrawing effect due to the cyano group in 3. The effect of intra- and intermolecular hydrogen bonding on the hydrogen and carbon chemical shifts in these molecules was studied theoretically. Total energy calculations of the stability of various hydrogen-bonded species, in addition to equilibrium parameters and chemical shifts, were calculated using ab initio methods (RHF, MP2) and density functional theory (B3LYP), implemented in the Gaussian 98 software package. The gauge-including atomic orbital (GIAO) method was used to predict magnetic shielding constants. Chemical shift calculations for the most stable species agree fairly well with the observed data, especially for the hydroxyl protons. Substituents adjacent to the alpha-carbon show some influence of the oximic and carboxyl groups on the 13C chemical shifts, as expected for groups with different polar and anisotropic character. Copyright 2003 John Wiley & Sons, Ltd.

  16. A theoretical study of the isotropic cut sphere fluids

    Science.gov (United States)

    Chamoux, Antoine; Perera, Aurélien

    1998-05-01

    The cut sphere fluid is studied in the isotropic phase by the Percus Yevick (PY) and the Hypernetted Chain (HNC) integral equation techniques, as well as by the theory recently proposed which is based on a geometrical interpretation of the direct correlation function. Fluids of cut spheres with thicknesses L* ranging from 0 to 0.7 have been studied, and detailed results for L*=0.1, 0.2, and 0.3 are reported. The L*=0 case is also examined. A new simplified version of the numerical implementation of the PY and HNC closures is proposed here. The results for pressures and structural properties are compared with the available simulations results and the recent theoretical results from the authors. The important feature of the present work is to show the ability of the HNC theory to predict the cubatic phase observed in the computer simulations for thicknesses around 0.2. The nematic phase is also predicted by the HNC theory for thicknesses smaller than L*=0.12. In agreement with previously obtained results, the detailed analysis of the PY theory results show that this approximation is unable to predict an instability toward any of the orientationally ordered fluid phases. The geometrical approach shows the correct trend for an isotropic to nematic transition, but exhibits an instability toward the cubatic phase only for thicknesses above L*=0.5, thus providing an illustration of the inability of standard density functional type theories to fully describe complex fluids. This study also sheds some light on the major differences between the three approaches in the treatment of many body density correlations.

  17. Theoretical study of incoherent {phi} photoproduction on a deuteron target

    Energy Technology Data Exchange (ETDEWEB)

    Sekihara, T. [Kyoto University, Department of Physics, Graduate School of Science, Kyoto (Japan); Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); Martinez Torres, A.; Jido, D. [Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); Oset, E. [Institutos de Investigacion de Paterna, Departamento de Fisica Teorica and IFIC, Centro Mixto Universidad de Valencia-CSIC, Valencia (Spain)

    2012-01-15

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

  18. Studying stellar rotation and convection theoretical background and seismic diagnostics

    CERN Document Server

    Belkacem, Kévin; Neiner, Coralie; Lignières, Francois; Green, John

    2013-01-01

    This volume synthesizes the results of work carried out by several international teams of the SIROCO (Seismology for Rotation and Convection) collaboration. It provides the theoretical background required to interpret the huge quantity of high-quality observational data recently provided by space experiments such as CoRoT and Kepler. Asteroseismology allows astrophysicists to test, to model and to understand stellar structure and evolution as never before. The chapters in this book address the two groups of topics summarized as "Stellar Rotation and Associated Seismology" as well as "Stellar Convection and Associated Seismology". The book offers the reader solid theoretical background knowledge and adapted seismic diagnostic techniques.

  19. 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.

  20. Experimental and theoretical study of magnetohydrodynamic ship models.

    Directory of Open Access Journals (Sweden)

    David Cébron

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

  1. Experimental and theoretical study of magnetohydrodynamic ship models.

    Science.gov (United States)

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

    2017-01-01

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

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

    African Journals Online (AJOL)

    We considered several ionization reactions and equilibriums in water that constitute the indispensable theoretical ... of these indicators also have the typical properties of acid-base indicators and the color changes are the result of the ... acidic and basic properties of the XO molecule, which can form various complexes, the.

  3. Theoretical studies of ethylnitrolic acid using Gaussian | Nikafshar ...

    African Journals Online (AJOL)

    The tautomerism of all possible forms of ethylnitrolic acid was investigated theoretically in various environment including gas phase, ethanol, dimethyl sulfoxide (DMSO) and water. The calculations were carried out at DFT/B3LYP and MP2 of theory singly. It was found that, form of B eythynitrolic acid is the most stable isomer ...

  4. Experimental and theoretical study of precast beam-slab construction

    African Journals Online (AJOL)

    The use of partially precast beam elements with shear connectors in slab construction relieves the requirement of extensive use of soffit formwork and props and will have the advantage of faster construction. It also reduces adverse effects associated deforestation. Experimental and theoretical investigations were conducted ...

  5. Theoretical studies of mutual diffusivities and surface properties in ...

    Indian Academy of Sciences (India)

    for phenomena such as gas absorption, nucleation of gas bubbles, nucleation and growth of nonmetallic inclusions and slag/metal reactions [7]. On the other ...... for the Theoretical Physics for financial support as associate member of the Centre. References. [1] R Novakovic, D Giuranno, E Ricci and T Lanata, Surface Sci.

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

    Science.gov (United States)

    Alonzo, Matthew

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

  7. Theoretical Study of a Thermophysical Property of Molten Semiconductors

    Directory of Open Access Journals (Sweden)

    Fathi Aqra

    2011-01-01

    Full Text Available This paper deals with theoretical approach to surface tension of molten silicon and germanium, and contributes to this field, which is very important. A theoretical calculation for determining the surface tension of high-temperature semiconductor melts, such as molten silicon and germanium, in the temperature range 1687–1825 K and 1211–1400 K, respectively, is described. The calculated temperature-dependence surface tension data for both Si and Ge are expressed as =876−0.32(− and =571−0.074(− (mJ m−2, respectively. These values are in consistence with the reported experimental data (720–875 for Si and 560–632 mJ m−2 for Ge. The calculated surface tension for both elements decreases linearly with temperature.

  8. Martian weathering processes: Terrestrial analog and theoretical modeling studies

    Science.gov (United States)

    McAdam, Amy Catherine

    2008-06-01

    Understanding the role of water in the Martian near-surface, and its implications for possible habitable environments, is among the highest priorities of NASA's Mars Exploration Program. Characterization of alteration signatures in surface materials provides the best opportunity to assess the role of water on Mars. This dissertation investigates Martian alteration processes through analyses of Antarctic analogs and numerical modeling of mineral-fluid interactions. Analog work involved studying an Antarctic diabase, and associated soils, as Mars analogs to understand weathering processes in cold, dry environments. The soils are dominated by primary basaltic minerals, but also contain phyllosilicates, salts, iron oxides/oxyhydroxides, and zeolites. Soil clay minerals and zeolites, formed primarily during deuteric or hydrothermal alteration of the parent rock, were subsequently transferred to the soil by physical rock weathering. Authigenic soil iron oxides/oxyhydroxides and small amounts of poorly-ordered secondary silicates indicate some contributions from low-temperature aqueous weathering. Soil sulfates, which exhibit a sulfate- aerosol-derived mass-independent oxygen isotope signature, suggest contributions from acid aerosol-rock interactions. The complex alteration history of the Antarctic materials resulted in several similarities to Martian materials. The processes that affected the analogs, including deuteric/ hydrothermal clay formation, may be important in producing Martian surface materials. Theoretical modeling focused on investigating the alteration of Martian rocks under acidic conditions and using modeling results to interpret Martian observations. Kinetic modeling of the dissolution of plagioclase-pyroxene mineral mixtures under acidic conditions suggested that surfaces with high plagioclase/pyroxene, such as several northern regions, could have experienced some preferential dissolution of pyroxenes at a pH less than approximately 3-4. Modeling of the

  9. A theoretical study of ternary indole-cation-anion complexes.

    Science.gov (United States)

    Carrazana-García, Jorge A; Cabaleiro-Lago, Enrique M; Campo-Cacharrón, Alba; Rodríguez-Otero, Jesús

    2014-12-07

    The simultaneous interactions of an anion and a cation with a π system were investigated by MP2 and M06-2X theoretical calculations. Indole was chosen as a model π system for its relevance in biological environments. Two different orientations of the anion, interacting with the N-H and with the C-H groups of indole, were considered. The four cations (Na(+), NH4(+), C(NH2)3(+) and N(CH3)4(+)) and the four anions (Cl(-), NO3(-), HCOO(-) and BF4(-)) included in the study are of biological interest. The total interaction energy of the ternary complexes was calculated and separated into its two- and three-body components and all of them are further divided into their electrostatic, exchange, repulsion, polarization and dispersion contributions using the local molecular orbital-energy decomposition analysis (LMO-EDA) methodology. The binding energy of the indole-cation-anion complexes depends on both ions, with the cation having the strongest effect. The intense cation-anion attraction determines the geometric and energetic features in all ternary complexes. These structures, with both ions on the same side of the π system, show an anti-cooperative interaction. However, the interaction is not only determined by electrostatics, but also the polarization contribution is important. Specific interactions like the one established between the anion and the N-H group of indole or the proton transfer between an acidic cation and a basic anion play a significant role in the energetics and the structure of particular complexes. The presence of the polar solvent as modelled with the polarizable continuum model (PCM) does not seem to have a significant effect on the geometry of the ternary complexes, but drastically weakens the interaction energy. Also, the strength of the interaction is reduced at a faster rate when the anion is pushed away, compared to the results obtained in the gas phase. The combination of PCM with the addition of one water molecule indicates that the PCM

  10. Rovibrational and temperature effects in theoretical studies of NMR parameters

    DEFF Research Database (Denmark)

    Faber, Rasmus; Kaminsky, Jakub; Sauer, Stephan P. A.

    2016-01-01

    The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin-spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware...... resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions...

  11. MULTIMEDIA LEARNING METHODS IN THE STUDY OF THEORETICAL MECHANICS

    Directory of Open Access Journals (Sweden)

    А.Р. Kudin

    2013-03-01

    Full Text Available This Article is dedicated to the development of the modern methodological foundation based on ICT to support the teaching process of theoretical mechanics in pedagogical universities in the "Mathematics" specialty. Proposed metodological system is based on methodological multimedia teaching complex, made of internet-capable software products. The Paper covers the methodological issues of using individual elements of the complex at various stages of the learning process.

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

    DEFF Research Database (Denmark)

    Phatak, C.; Petford-Long, A. K.; Beleggia, Marco

    2014-01-01

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

  13. Protonation of caffeine: A theoretical and experimental study

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-03-29

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

  14. Theoretical Advanced Study Institute in Elementary Particle Physics

    CERN Document Server

    2017-01-01

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

  15. Theoretical Advanced Study Institute in Elementary Particle Physics

    CERN Document Server

    2006-01-01

    This book contains write-ups of lectures from a summer school for advanced graduate students in elementary particle physics. In the first lecture, Scott Willenbrock gives an overview of the standard model of particle physics. This is followed by reviews of specific areas of standard model physics: precision electroweak analysis by James Wells, quantum chromodynamics and jets by George Sterman, and heavy quark effective field by Matthias Neubert. Developments in neutrino physics are discussed by André de Gouvea and the theory behind the Higgs boson is addressed by Laura Reina. Collider phenomenology from both experimental and theoretical perspectives are highlighted by Heidi Schellman and Tao Han. A brief survey of dynamical electroweak symmetry breaking is provided by R Sekhar Chivukula and Elizabeth H Simmons. Martin Schmaltz covers the recent proposals for “little” Higgs theories. Markus Luty describes what is needed to make supersymmetric theories realistic by breaking supersymmetry. There is an entir...

  16. Theoretical studies of the physics of the solar atmosphere

    Science.gov (United States)

    Hollweg, Joseph V.

    1992-01-01

    Significant advances in our theoretical basis for understanding several physical processes related to dynamical phenomena on the sun were achieved. We have advanced a new model for spicules and fibrils. We have provided a simple physical view of resonance absorption of MHD surface waves; this allowed an approximate mathematical procedure for obtaining a wealth of new analytical results which we applied to coronal heating and p-mode absorption at magnetic regions. We provided the first comprehensive models for the heating and acceleration of the transition region, corona, and solar wind. We provided a new view of viscosity under coronal conditions. We provided new insights into Alfven wave propagation in the solar atmosphere. And recently we have begun work in a new direction: parametric instabilities of Alfven waves.

  17. Theoretical study on a solar collector loop during stagnation

    DEFF Research Database (Denmark)

    Chen, Ziqian; Dragsted, Janne; Furbo, Simon

    A mathematical model simulating the stagnation behavior of a pressurized solar collector loop with solar collectors with a good emptying behavior is developed. Based on the pre-pressure of the expansion vessel, the system filling pressure of the solar collector loop and the design of the solar...... collector loop, the mass of the fluid flowing into the pressurized expansion vessel and the pressures at the top part and at the bottom part of the solar collector loop during stagnation for the solar collector loop are calculated. The theoretically calculated results are compared with experimental results....... There is a good agreement between calculations and measurements. The developed simulation model is therefore suitable to determine the behavior of solar collector loops during stagnation....

  18. Theoretical and numerical studies on morphological transitions in crack growth

    CERN Document Server

    Mühle, V

    1999-01-01

    This paper investigates the formation of crack patterns in stationary and transient temperature fields analytically with linear elastic fracture mechanics and numerically with the finite elements method (FEM). In particular, we consider the experimental situation of a narrow thin strip of hot glass slowly lowered into cold water, with temperature difference and velocity as variable parameters. The parameter regions of no crack, one straight crack and one oscillating crack are determined. The type of phase transition related to the borderline between straight and oscillating crack is characterized. The theoretical results are compared with those of other Similar investigations and comparisons are done for the propagation of multiple cracks. Quenching of a wide thin strip leads to a hierarchy of cracks whose scaling properties are analyzed. Without any fitting, theory and experiment agree surprisingly well.

  19. We need theoretical physics approaches to study living systems

    Science.gov (United States)

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

    2013-08-01

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

  20. Theoretical study on photorecombination of C V ion

    Science.gov (United States)

    Ma, Kun; Xie, Lu-You; Zhang, Deng-Hong; Dong, Chen-Zhong

    2015-07-01

    The partial and total photorecombination cross sections of the ground-state C V ion in the KLL and KLM resonant energy regions were calculated in detail by using the Dirac atomic R-matrix code based on a fully relativistic R-matrix method. Meanwhile, the principal resonant lines in each photorecombination channel have been classified according to the calculated transition energies and probabilities from the KLL and KLM resonant states to the 1s2nl (n = 2, 3 and l = s,p,d) final states. The validity of these calculations is assessed by comparison with previously published experimental and theoretical data. The good agreement between the present calculated results and those obtained using different approaches confirms the accuracy of the present results. In addition, it is found that the damping effect can be neglected for the KLL resonant, but not for the KLM resonant. Project supported by the National Natural Science Foundation of China (Grant Nos. 11274254, U1332206, and U1331122) and the International Scientific and Technological Cooperative Project of Gansu Province, China (Grant No. 1104WCGA186).

  1. A Theoretical Study of Remobilizing Surfactant Retarded Fluid Particle Interfaces

    Science.gov (United States)

    Wang, Yanping; Papageorgiou, Dimitri; Maldarelli, Charles

    1996-01-01

    Microgravity processes must rely on mechanisms other than bouyancy to move bubbles or droplets from one region to another in a continuous liquid phase. One suggested method is thermocapillary migration in which a temperature gradient is applied to the continuous phase. When a fluid particle contacts this gradient, one pole of the particle becomes warmer than the opposing pole. The interfacial tension between the drop or bubble phase and the continuous phase usually decreases with temperature. Thus the cooler pole is of higher interfacial tension than the warmer pole, and the interface is tugged in the direction of the cooler end. This thermocapillary or thermally induced Marangoni surface stress causes a fluid streaming in the continuous phase from which develops a viscous shear traction and pressure gradient which together propel the particle in the direction of the warmer fluid. In this paper, we provide a theoretical basis for remobilizing surfactant retarded fluid particle interfaces in an effort to make viable the use of thermocapillary migrations for the management of bubbles and drops in microgravity,

  2. Theoretical and Experimental Studies of Elementary Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-07-29

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

  3. Nonlinear optical properties of organic materials: A theoretical study

    Science.gov (United States)

    Cardelino, Beatriz H.

    1991-01-01

    Replacement of electronic switching circuits in computing and telecommunication systems with purely optical devices offers the potential for extremely high throughput and compact information processing systems. The potential application of organic materials containing molecules with large nonresonant nonlinear effects in this area have triggered intensive research during the last decade. Interest on this area was due to two facts: (1) that many organic materials show nonlinearities that are orders of magnitude larger than those of conventional inorganic materials such as lithium niobate and potassium dihydrogen phosphate; and (2) that organic materials show much flexibility in terms of molecular designs. Some of the desirable characteristics that these materials should have are that they be transparent to the frequency of the incident laser and its second or third harmonic, that they have a high damage threshold, and, in the case of second-order effects, that their crystal structure or molecular orientation be accentric. Since polymeric assemblages can enhance the nonlinear response of organic molecules severalfold, efforts have been directed toward the synthesis of thin films with interpenetrating lattices of electroactive molecules. The goal of this theoretical investigation is to predict the magnitude of the molecular polarizabilities of organic molecules that could be incorporated into films. These calculations are intended to become a powerful tool to assist material scientists in screening for the best candidates for optical applications. The procedure that was developed for the present calculations is based on the static-field approach, and is a modification to the method developed by Dewar and Stewart, 1984 for calculating molecular linear polarizabilities.

  4. Theoretical study on fulvic acid structure, conformation and aggregation

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez-Puebla, R.A. [Department of Applied Chemistry, Public University of Navarra, Campus Arrosadia, E-31006 Pamplona (Spain); Valenzuela-Calahorro, C. [Department of Inorganic Chemistry, Faculty of Pharmacy, University of Granada, E-18071 Granada (Spain); Garrido, J.J. [Department of Applied Chemistry, Public University of Navarra, Campus Arrosadia, E-31006 Pamplona (Spain)]. E-mail: j.garrido@unavarra.es

    2006-04-01

    The ubiquitous presence of humic substances (HS), combined with their ability to provide multiple sites for chemical reaction, makes them relevant to numerous biogeochemical processes such as mineral weathering, nutrient bioavailability, and contaminant transport. The reactivity of HS depends on their functional group chemistry and microstructure, which are in turn influenced by the composition of the surrounding media. In order to help towards an understanding of structure conformations and aggregation process of HS in soils and waters and to get a better knowledge of these kinds of materials, a fulvic acid (FA) has been modelled as a function of its ionic state under different conditions. Our proposed theoretical model based on the Temple-Northeastern-Birmingham (TNB) monomer fits well with experimental observations on the solubility (dipolar moment) and electronic and vibrational spectra of FAs. The presence of water molecules has a great stabilization effect on the electrostatic energy; this effect is greater as ionized rate increases. In vacuum, the non-ionized aggregated species are more stable than monomers because of the increase in their interaction due to H-bonding and non-bonding forces. When the molecules are ionized, no aggregation process takes place. In solution, the FA concentration is a critical factor for the aggregation. The system containing two FA molecules probably did not form aggregates because its equivalent concentration was too low. When the concentration was increased, the system gave rise to the formation of aggregates. The ionic state is another critical factor in the aggregation process. The ionized FA has a higher electric negative charge, which increases the energetic barriers and inhibits the approximation of FA caused by the Brownian movement.

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

    Science.gov (United States)

    Ma, Q.; Boulet, C.; Tipping, R. H.

    2015-01-01

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

  6. Theoretical studies on the reaction pathways of electronically excited DAAF

    Energy Technology Data Exchange (ETDEWEB)

    Quenneville, Jason M [Los Alamos National Laboratory; Moore, David S [Los Alamos National Laboratory

    2009-01-01

    an explosive compound. Here we describe high level quantum chemistry calculations aimed at mapping the electronic states involved in excitation of 3,3{prime}-Diamino-4,4{prime}-azoxyfurazan (DAAF) with 400-nm light. DAAF is a high-nitrogen high explosive that is of interest for its relative insensitivity to shock compression. The goal of the theoretical work described here is to determine the competing pathways for radiative and non-radiative electronic state quenching in an effort to help guide spectroscopic experiments being conducted in tandem.

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

    Science.gov (United States)

    Ma, Q.

    2015-12-01

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

  8. Theoretical and Policy Implications of Case Study Findings About Federal Efforts to Improve Public Schools

    Science.gov (United States)

    Gross, Neal

    1977-01-01

    Impediments to educational change were identified in six case studies of major innovative efforts in school systems. Their theoretical and policy implications are examined. The findings suggest the need for a reformulation of the theoretical scheme most frequently used to account for the fate of organizational innovations: overcoming resistance to…

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

    Indian Academy of Sciences (India)

    MITESH CHAKRABORTY

    2017-11-28

    Nov 28, 2017 ... and rare earth ion complexes doped in the host contain- ... Studies of the relaxation behaviour in complexes due to ZFS .... From the EPR experimental study of DAMZ single crystal with posi- tive sign of axial ZFS D and rhombic ZFS E, the dopant. Mn(II) is expected to exhibit compressed octahedron.

  10. Theoretical study on the structural effect of some organic ...

    African Journals Online (AJOL)

    A quantitative structure property relationship (QSPR) analysis of some organic compounds (imines or Schiff bases) is studied. The corrosion inhibition efficiencies of these imines have been studied by using AM1 (Austin model 1) Hamiltonian SCF-MO method and QSPR analysis. One of the most promising semiempirical ...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-07-07

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

  12. Experimental and Theoretical Studies in Hydrogen-Bonding Organocatalysis

    Directory of Open Access Journals (Sweden)

    Matej Žabka

    2015-08-01

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

  13. Integrated Experimental and Theoretical Studies of Stem Cells.

    Science.gov (United States)

    Sladitschek, Hanna L; Neveu, Pierre A

    2017-01-01

    Stem cells have to balance self-renewal and differentiation. The dynamic nature of these fate decisions has made stem cell study by traditional methods particularly challenging. Here we highlight recent advances in the field that draw on combining quantitative experiments and modeling to illuminate the biology of stem cells both in vitro and in vivo. Recent studies have shown that seemingly complex processes such as the fate decision-making of stem cells or the self-organization of developing tissues obey remarkably simple mathematical models. Negative feedback loops appear to stabilize cellular states hereby ensuring robust fate decision-making and reproducible outcomes. Stochastic fate decisions can account for the great variability observed in biological systems. The study of stem cells is hampered by the necessity to track the fate of a cell's progeny over time. Confronting experiments with simple predictive models has allowed to circumvent this problem and gain insights from stem cell heterogeneity in vitro to organ morphogenesis.

  14. TEBPP: Theoretical and Experimental study of Beam-Plasma-Physics

    Science.gov (United States)

    Anderson, H. R.; Bernstein, W.; Linson, L. M.; Papadopoulos, K.; Kellogg, P. J.; Szuszczewicz, E. P.; Hallinan, T. J.; Leinbach, H.

    1980-01-01

    The interaction of an electron beam (0 to 10 keV, 0 to 1.5 Amp) with the plasma and neutral atmospheres at 200 to 400 km altitude is studied with emphasis on applications to near Earth and cosmical plasmas. The interaction occurs in four space time regions: (1) near electron gun, beam coming into equilibrium with medium; (2) equilibrium propagation in ionosphere; (3) ahead of beam pulse, temporal and spatial precursors; (4) behind a beam pulse. While region 2 is of the greatest interest, it is essential to study Region 1 because it determines the characteristics of the beam as it enters 2 through 4.

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

    African Journals Online (AJOL)

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

  16. Theoretical studies of the dynamics of chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, A.F. [Argonne National Laboratory, IL (United States)

    1993-12-01

    Recent research effort has focussed on several reactions pertinent to combustion. The formation of the formyl radical from atomic hydrogen and carbon monoxide, recombination of alkyl radicals and halo-alkyl radicals with halogen atoms, and the thermal dissociation of hydrogen cyanide and acetylene have been studied by modeling. In addition, the inelastic collisions of NCO with helium have been investigated.

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

    Science.gov (United States)

    Karplus, Martin

    1970-10-01

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

  18. Theoretical Study of Spin Crossover in 30 Iron Complexes

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2016-01-01

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

  19. Theoretical Study of Physiochemical Properties of Insulin-like ...

    African Journals Online (AJOL)

    The computational approach to studying structural changes in a wide range of physical and biological problems, the empirical force fields, have great difficulty in simulating folding of Insulin-like Growth Factor 1 (IGF-1). In an effort to understand the conformational preferences that may be attributed to stereoelectronic effects, ...

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

    African Journals Online (AJOL)

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

  1. Synthesis, experimental and theoretical studies of two cocrystals in 1 ...

    Indian Academy of Sciences (India)

    (API) and electronic industry.11–20 Also, several theo- retical studies have been performed on these structural molecules.21–26. In this paper research, we report the synthesis and characterization of two novel cocrystals, [(DABTZ). ∗For correspondence. (bpo)] (1) and [(DABTZ) (bpa)] (2) by elemental and thermal analysis ...

  2. A Correlational Study of Students' Theoretical and Practical

    African Journals Online (AJOL)

    Galadanci & Mukhtar

    Scores in Computer Applications Courses in Bayero University Kano. A CORRELATIONAL STUDY OF STUDENTS ... students of Computer Science with Economics in Bayero. University, Kano, Nigeria, in year 1 and ... School Certificate (WASC) examinations showed little correlation between the performance of students in ...

  3. Theoretical study of the catalytic desulfurization mechanism of ...

    African Journals Online (AJOL)

    The desulfurization process of compounds implicates two steps. The first step is the adsorption process on the catalytic site and the second, the breaking of the carbon-heteroatom bond leading to the heteroatom elimination. The adsorption process of thiiren have been studied and published in previous works. The results ...

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

    NARCIS (Netherlands)

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

    2013-01-01

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

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

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 113; Issue 4 ... Proton transfers; tautomerism; dissociative process; direct proton transfer. Abstract. Semiempirical SCF-MO studies of tautomerism in alloxan preclude the possibility of direct proton transfer in the gas phase due to the strain in the four-centred transition ...

  6. Is it really theoretical? A review of sampling in grounded theory studies in nursing journals.

    Science.gov (United States)

    McCrae, Niall; Purssell, Edward

    2016-10-01

    Grounded theory is a distinct method of qualitative research, where core features are theoretical sampling and constant comparative analysis. However, inconsistent application of these activities has been observed in published studies. This review assessed the use of theoretical sampling in grounded theory studies in nursing journals. An adapted systematic review was conducted. Three leading nursing journals (2010-2014) were searched for studies stating grounded theory as the method. Sampling was assessed using a concise rating tool. A high proportion (86%) of the 134 articles described an iterative process of data collection and analysis. However, half of the studies did not demonstrate theoretical sampling, with many studies declaring or indicating a purposive sampling approach throughout. Specific reporting guidelines for grounded theory studies should be developed to ensure that study reports describe an iterative process of fieldwork and theoretical development. © 2016 John Wiley & Sons Ltd.

  7. EXPERIMENTAL AND THEORETICAL STUDIES OF REGIONAL SEISMIC SAFETY (BAIKAL REGION

    Directory of Open Access Journals (Sweden)

    Yu. А. Berzhinsky

    2015-09-01

    Full Text Available  The article reviews problems of regional seismic safety and current programs aimed at earthquake proofing of buildings, houses, facilities and life-support systems. It describes the main scientific methodological principles for certification of buildings and facilities located in earthquake-prone regions. With reference to case studies of Angarsk, Shelekhov and Baikalsk and data on Ulaan Baatar (jointly studied with ICAG of the Academy of Sciences of Mongolia, examples of the certification method application in practice are described. Special attention is given to monitoring of the technical status of bearing-wall apartment buildings and houses built in 1960s and 1970s. Cooperation between the Laboratory of Earthquake-Proof Construction and leading scientific research institutes of Russia is reviewed specifically within the framework of the Federal Seismic Safety Program and participation of the Laboratory in development of the national standard titled GOST R Earthquake Intensity Scale.  

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

    Indian Academy of Sciences (India)

    For case 4c, the electron-donating resonance effect of Z makes the p-carbon more negative than the m-one thereby leading to preferential attack of the nucleophile at the m-position. In the 3,4-pyridyne case of 4d, the p-carbon is activated towards nucleophilic attack, resulting in a p-substituted product. 1.5 Scope of this study.

  9. Theoretical Study on Nano-Catalyst Burn Rate

    Science.gov (United States)

    2014-11-26

    adsorption energy of 4.98 eV) is associated with formation NH3 and HClO4 molecules as shown in Figure 4. Thus, from the cluster calculations, it...Following the adsorption process of AP on anatase TiO2 (001) surface as well as on TiO2 clusters, the formation of NH3 and HClO4 molecules was studied

  10. Theoretical and conformational studies of a series of cannabinoids

    Science.gov (United States)

    Da Silva, Albérico B. F.; Trsic, Milan

    1995-11-01

    The MNDO semi-empirical method is applied to the study of a series of cannabinoids with the aim of providing an improved understanding of the structure-activity relationship (SAR). The conformation of some groups that seem important in the biological activity (psychoactivity) of these compounds is characterized. Some electronic properties, such as atomic net charges and HOMO and LUMO energies, are correlated with the psychoactive effect.

  11. The Case Study Approach: Some Theoretical, Methodological and Applied Considerations

    Science.gov (United States)

    2013-06-01

    studies have a long history of use and account for a large portion of articles and books in various disciplines, such as psychology , sociology...photographs, videotapes, projective techniques and psychological testing, life histories and the like (Stake 1995; Tellis 1997; Yin 2009). Hence, case...Choudrie (2007) examined the behaviours of employees including understanding of the humanistic elements such as meta-abilities (i.e. cognitive skills

  12. Theoretical and experimental study of fiber-optic fluorescence immunosensors

    Science.gov (United States)

    Cao, He

    This dissertation investigates the optical detection of antigens (in this case, food pathogens such as Salmonella) with fiber-optic immunosensors. The major techniques used for this optical detection include: (1)Linking the antigens to some physical tracers that can be optically detected; (2)Collecting and transmitting the optical signal to an optical detector. From an optical point of view, the problem is a nonimaging-optics problem to collect a fluorescent signal from an extended Lambertian source and deliver it to an optical detection system with maximum energy transfer and distinct wavelength separation. A raytrace model of the optical detection system was used for numerical simulations to analyze and optimize the optical design. The result leads to an improvement of the optical detection. Related physical problems such as magnetic focusing effect, fluorescence detection, and wavelength separation have also been studied in detail. With the adoption of a single-step immunomagnetic assay, experimental studies have been conducted for the detection of Salmonella, with a dual- fiber optical probe and tapered tubular waveguide probes. The test results have shown that the detection system gives detection limit of approximately 106 CFU/ml with dual-fiber optical probes, and 105 CFU/ml with improved tubular waveguide probes. The system developed for this research project is designed as a cost-effective portable instrument that may be used for field-testing. Rapid and on-site detection, low cost instrumentation and a reusable optical probe have been emphasized throughout the study.

  13. The Influence of Complexation on Radionuclide Migration: A Theoretical Study

    DEFF Research Database (Denmark)

    Carlsen, L.; Nielsen, O.J.; Bo, P.

    1989-01-01

    -order kinetics. It is shown that as long as the rate of interconversion between the free and complexed metal ions is rapid relative to the residence time in the system studied, the two species will migrate with the same speed, controlled by an "effective retention factor." It is clearly demonstrated...... that approaching zero complexation the effective retention approaches that of the more retarded species (the free metal ion), whereas the effective retention approached that of the less retarded species (the complex) for increased complexation. The implication for the distribution of radionuclides...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-10-15

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

  15. Theoretical studies of photoassociation in ultracold metastable helium

    Energy Technology Data Exchange (ETDEWEB)

    Cocks, D G; Whittingham, I B, E-mail: daniel.cocks@jcu.edu.a, E-mail: ian.whittingham@jcu.edu.a [School of Mathematics, Physics and Information Technology, James Cook University, Townsville, 4811 (Australia)

    2009-09-01

    Line shifts and line shapes for photoassociation of spin-polarised metastable helium to long-range vibrational states in the J = 1,0{sup +}{sub u} potential dissociating to the 2s{sup 3}S{sub 1} + 2p {sup 3}P{sub 0} limit are studied using a nonperturbative multichannel calculation valid for arbitrary laser intensities. Asymptotically-free dressed states of the laser plus matter system are used to obtain the S-matrix elements required to generate the photoassociation profiles. Issues associated with the very shallow nature of the potentials that support the excited states are investigated.

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

    Science.gov (United States)

    1992-06-30

    suggest experimental tests and provide direction for physiological studies. 14 SU~la TIPO ~IS- NIJUMS Of PAGIS 17. @1d-ftA ITY CLASSIPtCATICON...sessions of CI retraining, we allowed enough 60 Hz shock , at an interstimulus interval of 500 ins. The post-operative retraining for recovery of...followed 200 msec later by the US, giving a nominal CS-US interval of 350 msec. The US was a mild eye shock , and the CR was extension of the

  17. Hydrogen Bonding and Vibrational Spectroscopy: A Theoretical Study

    Science.gov (United States)

    Chaban, Galina M.

    2005-01-01

    Effects of hydrogen bonding on vibrational spectra are studied for several hydrogen-bonded complexes, in which hydrogen bonding ranges from weak (25 kcal/mol). The systems studied include complexes of inorganic acids and salts with water and ammonia, as well as complexes of several organic molecules (nitriles and amino acids) with water. Since anharmonic effects are very strong in hydrogen-bonded systems, anharmonic vibrational frequencies and infrared intensities are computed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. The most common spectral effects induced by hydrogen bonding are red shifts of stretching vibrational frequencies ranging from approx.200/cm to over 2000/cm and significant increases of infrared intensities for those bonds that participate in hydrogen bonding. However, some systems (e.g. nitrile-water complexes) exhibit shifts in the opposite direction (to the blue) upon formation of hydrogen bonds.

  18. Experimental and theoretical studies of vertical annular liquid jets

    Science.gov (United States)

    Chigier, Norman; Ramos, J. I.; Kihm, K. D.

    1988-05-01

    The objectives of this study are to determine the stability, dynamics, and convergence of vertical annular liquid jets as a function of the initial radius, sheet thickness, and velocity. The influence of variation of Froude, Reynolds, and Weber numbers and geometry on convergence and stability are examined. An implicit finite-difference scheme is developed for solution of the steady-state and time-dependent axisymmetric Navier-Stokes equations. In collaboration with Westinghouse, a cylindrical film chemical reactor will be designed for control of reactions such as reduction of zirconium. Annular liquid curtains have been formed with an initial curtain radius of 50 mm and initial sheet thicknesses of 0.5 and 1.0 mm. Three Froude numbers have been studied: 1.27, 4.27, and 8.87 with variation of the liquid flow rate. Pressure within the curtains has been varied progressively from 0 to 3 Pa. Several flow regimes were found: (1) non-pressurized, (2) pressurized, (3) oscillating, and (4) punctured. Curtain shape and convergence length were determined for each condition by photography. Axial mean velocity in the liquid curtain was measured by Laser Doppler Anemometry along the length of the curtain. The variation of liquid film thickness with axial distance was determined.

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

    Directory of Open Access Journals (Sweden)

    Javier Morales

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

  20. Experimental and Theoretical Studies of Wetting and Multilayer Adsorption

    Science.gov (United States)

    Moldover, M. R.; Schmidt, J. W.; Cahn, J. W.; Kayser, R. F.

    1985-01-01

    The recent work with partially miscible binary liquid mixtures has established that the structure of the liquid-vapor interface can undergo a first-order phase transition from incomplete to complete wetting of the vapor as the temperature is raised. A discontinuity in the change of interfacial tension as a function of temperature at the phase transition has been predicted to occur in many systems and to play an important role in the growth of uniform composites from alloy melts at monotectic points. These measurements are the first to establish the order of the transition. Studies of capillary rise in SF6 in a unique interferometer have led to the first measurements of the thickness of wetting layers (or equivalently, multilayer adsorbed films) on a solid surface near a liquid-vapor critical point. Instabilities in wetting layers were observed. A theory for the instabilities is being developed and will be checked by both static and dynamic optical experiments. The effect of gravity on the apparent thickness of interfaces (as measured by ellipsometry) is under study.

  1. Experimental and theoretical study of delayed ettringite damage in concrete

    Science.gov (United States)

    Ramadan, Elsaid Osman

    2000-12-01

    An experimental study is conducted to investigate the effect of a range of parameters on concrete expansion and premature deterioration associated with delayed ettringite formation (DEF). These parameters were identified from a comprehensive literature review; they include concrete curing conditions and cement chemistry. Specifically, the study investigated the effect of potassium and magnesium contents as well as the effect of water and steam curing conditions on concrete damage associated with DEF. An accelerated test method for DEF was evaluated and modifications are suggested. Concrete specimens were prepared with varying amounts of potassium and magnesium and subjected to different curing conditions. To accelerate any potential expansion, a beat cycle was employed. The change in length of the specimens was monitored for the duration of the study. Specimens were analyzed using the scanning electron microscope, x-ray dispersive analysis, and x-ray diffraction to determine the mechanism responsible for deterioration. Computed tomography x-ray was also employed as a non-destructive method for examining the internal crack patterns associated with expansion. The expansion data is fitted using the Kohnogorov-Avrami-Johenson-Mehl (KAJM) equation. This theory makes it possible to identify individual expansion processes and to identify the contribution of different expansion mechanisms. All concretes showed expansion following the beat cycle. Subjecting concrete to the heat cycle has a primary role in accelerating expansion. The age at which concrete is subjected to the beat cycle as well as the sample dimensions have a profound effect on the resulting expansion. The use of the concrete prisms as suggested in the modified test method offers a better alternative to cores suggested by Duggan. Increasing the potassium content has a deleterious effect on concrete expansion and premature deterioration and is also associated with dramatic reduction in compressive strength

  2. Theoretical study of the crossover into hydrodynamic regime in graphene

    Science.gov (United States)

    Ho, Derek; Yudhistira, Indra; Hu, Ben Yu-Kuang; Adam, Shaffique

    Experiments on graphene have recently succeeded in entering the hydrodynamic regime, as demonstrated by successful observations of strong violation of Wiedemann-Franz law, the Gurzhi effect and electronic Poiseuille flow. It is known that electronic systems enter the hydrodynamic regime when electron-electron scattering dominates over electron-impurity and electron-phonon scattering. However, a quantitative study of this transition from the Fermi liquid to hydrodynamic regime is still lacking. In view of this, we quantitatively analyze the electron-electron, electron-impurity and electron-phonon scattering rates as a function of temperature, charge doping and disorder (charge puddle) strength. This yields a quantitative understanding of the onset of hydrodynamic electronic behavior in graphene samples. This work is supported by the National Research Foundation of Singapore under its Fellowship program (NRF-NRFF2012-01) and by the Singapore Ministry of Education and Yale-NUS College through Grant No. R-607-265-01312.

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

    DEFF Research Database (Denmark)

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

    2016-01-01

    , the effects of floor covering resistance on the whole system performance were studied using two heat sources; a natural gas fired condensing boiler and an air-source heat pump. The heating systems were also compared in terms of auxiliary exergy use for pumps and fans. The low temperature floor heating system...... performed better than other systems in terms of exergy demand. The use of boiler as a heat source for a low-exergy floor heating system creates a mismatch in the exergy supply and demand. Although an air-source heat pump could be a better heat source, this depends on the origin of the electricity supplied...... the performance of the floor heating and the whole system. The exergy input to auxiliary components plays a significant role in the overall exergy performance of systems, and its effects become even more significant for low temperature heating systems....

  4. Theoretical study of short pile effect in tunnel excavation

    Science.gov (United States)

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

    2017-09-01

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

  5. Theoretical study on interactions between lignocellulose components and ionic liquids

    Science.gov (United States)

    Wang, J.; Zhuang, W. C.; Shi, X. Q.; Cao, W. L.

    2017-09-01

    Interactions between lignocellulose and ionic liquids have been studied by designed lignocellulose components models, and their complexes with 1-butyl-3-methylimidazolium chloride. All the structures were optimized by DFT methods and hydrogen bonds within lignocelluloses components, and their complexes with 1-butyl-3-methylimidazolium chloride were investigated by AIM calculations. Our calculated results demonstrate that when dissolved in ionic liquids, the stable intermolecular hydrogen bonds and weak π-stacking interactions between ionic liquids and lignocelluloses components reduce the energy of complex systems, which are advantageous for lignocelluloses components dissolution in ionic liquids. Moreover, there are deformation accrued for both lignocelluloses components and ionic liquids, which may be a prerequisite for lignocelluloses components dissolution in ionic liquids.

  6. Theoretical study of solar light reflectance from vertical snow surfaces

    Directory of Open Access Journals (Sweden)

    O. V. Nikolaeva

    2013-04-01

    Full Text Available The influence of horizontal and vertical inhomogeneity of snow surfaces on solar light reflectance is studied using the radiative transfer theory (RTT. We compared 1-D RTT and 2-D RTT and found that large errors are produced if the 1-D RTT is used for the calculation of the snow reflection function (and, therefore, also in the retrievals of the snow grain radii in 2-D measurement geometries. Such 2-D geometries are common in the procedures for the determination of the effective snow grain radii using near-infrared photography and spectroscopy of vertical snow walls. In particular, we have considered three cases for the numerical calculations: (1 the case with no black film; (2 the case with a black film at the pit's bottom; (3 the case with a black film at the pit's bottom and also at one of the vertical snow walls.

  7. Theoretical study on the reactivity of sulfate species with hydrocarbons

    Science.gov (United States)

    Ma, Q.; Ellis, G.S.; Amrani, A.; Zhang, T.; Tang, Y.

    2008-01-01

    The abiotic, thermochemically controlled reduction of sulfate to hydrogen sulfide coupled with the oxidation of hydrocarbons, is termed thermochemical sulfate reduction (TSR), and is an important alteration process that affects petroleum accumulations in nature. Although TSR is commonly observed in high-temperature carbonate reservoirs, it has proven difficult to simulate in the laboratory under conditions resembling nature. The present study was designed to evaluate the relative reactivities of various sulfate species in order to provide greater insight into the mechanism of TSR and potentially to fill the gap between laboratory experimental data and geological observations. Accordingly, quantum mechanics density functional theory (DFT) was used to determine the activation energy required to reach a potential transition state for various aqueous systems involving simple hydrocarbons and different sulfate species. The entire reaction process that results in the reduction of sulfate to sulfide is far too complex to be modeled entirely; therefore, we examined what is believed to be the rate limiting step, namely, the reduction of sulfate S(VI) to sulfite S(IV). The results of the study show that water-solvated sulfate anions SO42 - are very stable due to their symmetrical molecular structure and spherical electronic distributions. Consequently, in the absence of catalysis, the reactivity of SO42 - is expected to be extremely low. However, both the protonation of sulfate to form bisulfate anions (HSO4-) and the formation of metal-sulfate contact ion-pairs could effectively destabilize the sulfate molecular structure, thereby making it more reactive. Previous reports of experimental simulations of TSR generally have involved the use of acidic solutions that contain elevated concentrations of HSO4- relative to SO42 -. However, in formation waters typically encountered in petroleum reservoirs, the concentration of HSO4- is likely to be significantly lower than the levels

  8. A theoretical and experimental study of a novel refrigerant compressor

    Science.gov (United States)

    Eames, I. W.

    A refrigerant compressor concept was envisaged consisting of a small scale centrifugal compressor driven by a high frequency induction motor on a common shaft with an impeller supported in aerodynamic bearings. The combination of state-of-the-art compressor, bearing and motor technologies potentially provides refrigerator designers with improved system performance and better compressor reliability with significant reductions in weight and physical size at reduced capital and running costs. A detailed description of the prototype compressor unit is included. The concept is compared with conventional compressor systems, and key areas of research requiring detailed investigation are identified. The following are described and/or evaluated: (1) the results of a literature survey into performance of centrifugal compressors; (2) the electric motor; (3) an investigation into the design of the drive shaft and bearing assemblies; (4) external and internal sources of machine vibration; (5) the manufacture of the prototype compressor unit; (6) testing of the compressor unit; (7) development problems encountered during testing; and (8) a computer simulation study of the behavior of a refrigeration system incorporating the prototype compressor. Aspects of the manufacture considered include surface finishes, tolerancing, heat treatments, and balancing processes.

  9. Theoretical Framework of the filmed Interview in Communication Studies

    Directory of Open Access Journals (Sweden)

    LEBTAHI Yannick

    2016-07-01

    Full Text Available In the Social Sciences today, there are a variety of ways to approach the various areas of investigation and a wide range of observational methods. Depending on academic background and research interests, researchers explore and emphasize certain approaches and categorizations at the expense of others in the implementation of their audiovisual investigations. These observations lead us to first question the definition of image in its connection to the object of research and its status and, secondly, to identify the diversity of current practices and uses. Indeed, the status of an image changes according to the media used and the contexts of reception. The circulation of images promotes exchange and connection between the various groups of actors. If we awkwardly accompany images, we risk unwittingly betraying their original meaning. Furthermore, there is the possibility of conflicts or unintended distortions linked to the activities of projection and identification. Our goal will be to propose a methodological framework and establish an initial model for all researchers in Communication Studies using the audiovisual method. Finally, the researcher accepts not only to properly conduct his research, but also to present an audiovisual project taking into account from the start advantages, constraints, issues of influence and scientific impact.

  10. A theoretical study on vomitoxin and its tautomers

    Energy Technology Data Exchange (ETDEWEB)

    Tuerker, Lemi [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey)], E-mail: lturker@metu.edu.tr; Guemues, Selcuk [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey); Yuezuencue Yil Universitesi, Kimya Boeluemue, 65080 Kampues, Van (Turkey)

    2009-04-15

    In the present work, the structural and electronic properties of vomitoxin (deoxynivalenol, a mycotoxin) and all of its possible tautomers have been investigated by the application of B3LYP/6-31G(d,p) type quantum chemical calculations. According to the results of the calculations, tautomer V{sub 4} has been found to be the most stable one among all the structures both in the gas and aqueous phases. The calculations also indicated that, vomitoxin and V{sub 2} possess the deepest and the highest lying HOMO levels, respectively. Hence, V{sub 2} is to be more susceptible to oxidations than the others. On the other hand, V{sub 5}(S) and vomitoxin have the lowest and the next lowest LUMO energies, respectively. Whereas, V{sub 1} and V{sub 2} possess quite highly lying (within the group) LUMO energy levels which result in comparatively unfavorable reduction potentials. Some important geometrical and physicochemical properties and the calculated IR spectra of the systems have also been reported in the study.

  11. Theoretical study of bismuth-doped cadmium telluride

    Science.gov (United States)

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

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

  12. Theoretical Study of the Rovibronic States of CaO

    Science.gov (United States)

    Khalil, H.; Le Quéré, F.; Brites, V.; Léonard, C.

    2012-01-01

    The spin-rovibronic energy levels of CaO, which result from the couplings of X1Σ +, a3Π, A'1Π, b3Σ +, and A1Σ + low-lying electronic states, are determined from wave packet time propagations and Prony analysis. The electronic potentials were taken from our previous study [Chem. Phys., 386, 50 (2011)]. The spin-orbit and L^ coupling functions were determined by CASSCF and MRCI calculations. The effects of spin-orbit coupling on vibrational levels were analyzed in the Ω = 0 +, 0 -, 1 coupling schemes. All spin-vibronic energy levels associated with the a3Π, A'1Π, b3Σ +, and A1Σ + states were determined up to 16 000 cm -1 above the electronic ground-state minimum. The results obtained from the spin-orbit coupling functions are in remarkable agreement with the experimental data extracted using a deperturbation procedure. The final energies calculated for J = 2 and J = 25 are used to compare the experimental observations concerning the X1Σ +- A1Σ + transition.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-11-21

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

  14. Theoretical study on the constricted flow phenomena in arteries

    Science.gov (United States)

    Sen, S.; Chakravarty, S.

    2012-12-01

    The present study is dealt with the constricted flow characteristics of blood in arteries by making use of an appropriate mathematical model. The constricted artery experiences the generated wall shear stress due to flow disturbances in the presence of constriction. The disturbed flow in the stenosed arterial segment causes malfunction of the cardiovascular system leading to serious health problems in the form of heart attack and stroke. The flowing blood contained in the stenosed artery is considered to be non-Newtonian while the flow is treated to be two-dimensional. The present pursuit also accounts for the motion of the arterial wall and its effect on local fluid mechanics. The flow analysis applies the time-dependent, two-dimensional incompressible nonlinear Navier-Stokes equations for non-Newtonian fluid representing blood. An extensive quantitative analysis presented at the end of the paper based on large scale numerical computations of the quantities of major physiological significance enables one to estimate the constricted flow characteristics in the arterial system under consideration which deviates significantly from that of normal physiological flow conditions.

  15. Theoretical and computational studies in protein folding, design, and function

    Science.gov (United States)

    Morrissey, Michael Patrick

    2000-10-01

    In this work, simplified statistical models are used to understand an array of processes related to protein folding and design. In Part I, lattice models are utilized to test several theories about the statistical properties of protein-like systems. In Part II, sequence analysis and all-atom simulations are used to advance a novel theory for the behavior of a particular protein. Part I is divided into five chapters. In Chapter 2, a method of sequence design for model proteins, based on statistical mechanical first-principles, is developed. The cumulant design method uses a mean-field approximation to expand the free energy of a sequence in temperature. The method successfully designs sequences which fold to a target lattice structure at a specific temperature, a feat which was not possible using previous design methods. The next three chapters are computational studies of the double mutant cycle, which has been used experimentally to predict intra-protein interactions. Complete structure prediction is demonstrated for a model system using exhaustive, and also sub-exhaustive, double mutants. Nonadditivity of enthalpy, rather than of free energy, is proposed and demonstrated to be a superior marker for inter-residue contact. Next, a new double mutant protocol, called exchange mutation, is introduced. Although simple statistical arguments predict exchange mutation to be a more accurate contact predictor than standard mutant cycles, this hypothesis was not upheld in lattice simulations. Reasons for this inconsistency will be discussed. Finally, a multi-chain folding algorithm is introduced. Known as LINKS, this algorithm was developed to test a method of structure prediction which utilizes chain-break mutants. While structure prediction was not successful, LINKS should nevertheless be a useful tool for the study of protein-protein and protein-ligand interactions. The last chapter of Part I utilizes the lattice to explore the differences between standard folding, from

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

    Directory of Open Access Journals (Sweden)

    V. A. Karpuhin

    2015-01-01

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

  17. Theoretical and experimental studies on emissions from wood combustion

    Energy Technology Data Exchange (ETDEWEB)

    Skreiberg, Oeyvind

    1997-12-31

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

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

    Energy Technology Data Exchange (ETDEWEB)

    1992-05-01

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

  19. Theoretical studies in nuclear reactions and nuclear structure

    Energy Technology Data Exchange (ETDEWEB)

    1992-05-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-05-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Kierkegaard, P.; Raetz, E.

    1998-12-01

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

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

    Science.gov (United States)

    Chandran, Harish

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

  3. 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.

  4. A comprehensive theoretical and experimental study of coplanar waveguide shunt stubs

    Science.gov (United States)

    Dib, Nihad I.; Ponchak, George E.; Katehi, Linda P. B.

    1993-01-01

    A comprehensive theoretical and experimental study of straight and bent coplanar waveguide (CPW) shunt stubs is presented. In the theoretical analysis, the CPW is assumed to be inside a cavity, while, the experiments are performed on open structures. A hybrid technique was developed to analyze the CPW discontinuities which proved to be accurate since the theoretical and experimental results agree very well. The effect of the cavity resonances on the behavior of the stubs with and without air-bridges is investigated. In addition, the encountered radiation loss due to the discontinuities is evaluated experimentally.

  5. 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.

  6. [Nursing practice based on theoretical models: a qualitative study of nurses' perception].

    Science.gov (United States)

    Amaducci, Giovanna; Iemmi, Marina; Prandi, Marzia; Saffioti, Angelina; Carpanoni, Marika; Mecugni, Daniela

    2013-01-01

    Many faculty argue that theory and theorizing are closely related to the clinical practice, that the disciplinary knowledge grows, more relevantly, from the specific care context in which it takes place and, moreover, that knowledge does not proceed only by the application of general principles of the grand theories to specific cases. Every nurse, in fact, have  a mental model, of what may or may not be aware, that motivate and substantiate every action and choice of career. The study describes what the nursing theoretical model is; the mental model and the tacit  knowledge underlying it. It identifies the explicit theoretical model of the professional group that rapresents nursing partecipants, aspects of continuity with the theoretical model proposed by this degree course in Nursing.. Methods Four focus groups were made which were attended by a total of 22 nurses, rapresentatives of almost every Unit of Reggio Emilia Hospital's. We argue that the theoretical nursing model of each professional group is the result of tacit knowledge, which help to define the personal mental model, and the theoretical model, which explicitly underlying theoretical content learned applied consciously and reverted to / from nursing practice. Reasoning on the use of theory in practice has allowed us to give visibility to a theoretical model explicitly nursing authentically oriented to the needs of the person, in all its complexity in specific contexts.

  7. Theoretical study of the C-H bond dissociation energy of acetylene

    Science.gov (United States)

    Taylor, Peter R.; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

    1990-01-01

    The authors present a theoretical study of the convergence of the C-H bond dissociation energy (D sub o) of acetylene with respect to both the one- and n-particle spaces. Their best estimate for D sub o of 130.1 plus or minus 1.0 kcal/mole is slightly below previous theoretical estimates, but substantially above the value determined using Stark anticrossing spectroscopy that is asserted to be an upper bound.

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

    Directory of Open Access Journals (Sweden)

    Ai Sian Ng

    2017-07-01

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

  9. Study of the semi-theoretical relation of the hydraulic jump evolving ...

    African Journals Online (AJOL)

    This study has for objective to study the theoretical relation of the hydraulic jump by sill, evolving in an U-shaped channel, with a rough bed. Functional relations, in non-dimensional form, relating the jump characteristics, seeming the effect of the bed's roughness, are obtained. A comparative study with the hydraulic jump in ...

  10. Validation of a Theoretical Model of Diagnostic Classroom Assessment: A Mixed Methods Study

    Science.gov (United States)

    Koh, Nancy

    2012-01-01

    The purpose of the study was to validate a theoretical model of diagnostic, formative classroom assessment called, "Proximal Assessment for Learner Diagnosis" (PALD). To achieve its purpose, the study employed a two-stage, mixed-methods design. The study utilized multiple data sources from 11 elementary level mathematics teachers who…

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

    Science.gov (United States)

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

    2016-01-01

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

  12. Theoretical Explanation for Success of Deep-Level-Learning Study Tours

    Science.gov (United States)

    Bergsteiner, Harald; Avery, Gayle C.

    2008-01-01

    Study tours can help internationalize curricula and prepare students for global workplaces. We examine benefits of tours providing deep-level learning experiences rather than industrial tourism using five main theoretical frameworks to highlight the diverse learning benefits associated with intensive study tours in particular. Relevant theoretical…

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

    Science.gov (United States)

    du Preez, Petro; Simmonds, Shan

    2014-01-01

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

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

    CSIR Research Space (South Africa)

    Kiarii, EM

    2017-04-01

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

  15. Theoretical study of loss compensation in long-range dielectric loaded surface plasmon polariton waveguides

    NARCIS (Netherlands)

    García Blanco, Sonia Maria; Pollnau, Markus; Bozhevolnyi, Sergey I.

    In this paper, a theoretical study of loss compensation in long-range dielectric loaded surface plasmon waveguides (LR-DLSPPs) is presented. Although extendable to other gain materials, rare-earth doped double tungstates are used as gain material in this work. Two different structures are studied

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

    CERN Document Server

    Srivastava, G P

    1999-01-01

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

  17. Theoretical studies on the new system of neutron flux measurement in the nuclear reactor

    CERN Document Server

    Wan Jun Sheng; Zhao Zhu Min; Chen Li Xin; Jing Chun Yuan; Wang Dao Hua

    2002-01-01

    The neutron measurement system based on the Nuclear Pumped Laser (NPL) techniques was explored in this work utilizing the relationship between the neutron flux and the NPL laser power. Following the studies on the mechanism of the NPL, the laser intrinsic efficiency and the energy deposition efficiency in the laser cell of this system were theoretically studied in detail. A laser pumping mechanism was proposed. The variation of sensitivity with working time and the response function on neutron flux was discussed. The feasibility of this neutron measurement system was demonstrated theoretically

  18. Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism

    Science.gov (United States)

    2016-06-09

    AFRL-AFOSR-VA-TR-2016-0204 Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism Jose Rodriguez CALIFORNIA...TITLE AND SUBTITLE Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism 5a.  CONTRACT NUMBER 5b.  GRANT...SUBJECT TERMS quantum magnetism , HTS, superconductivity 16.  SECURITY CLASSIFICATION OF: 17.  LIMITATION OF       ABSTRACT UU 18.  NUMBER        OF

  19. Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study

    Directory of Open Access Journals (Sweden)

    Renyer Alves Costa

    2016-01-01

    Full Text Available A detailed structural analysis and spectral behavior of the glucoalkaloid strictosidine, a precursor of all monoterpene indole alkaloids, are discussed. The experimental NMR, FTIR, and UV results were compared to the theoretical DFT spectra calculated by Becke using the three-parameter Lee-Yang-Parr (B3LYP function with 6-31G(d and 6-311++G(2d,p basis sets. The theoretical geometry optimization data were compared with the X-ray data for precursors and similar structures in the associated literature. The similarity between the theoretical and experimental coupling constants values made it possible to affirm the values of dihedral angles and their configuration, reinforcing findings from previous stereochemical studies. Theoretical UV analysis agreed well with the measured experimental data, with bands assigned. Calculated HOMO/LUMO gaps show low excitation energy for strictosidine, justifying its stability and reaction kinetics. The molecular electrostatic potential map shows opposite potentials regions that form hydrogen bonds that stabilize the dimeric form, which were confirmed by excellent agreement of the dimeric form theoretical wavenumbers with the experimental IR spectrum. ESI-MS/MS data revealed patterns for the fragmentation of the protonated strictosidine molecule outlined by an NBO study.

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

    Directory of Open Access Journals (Sweden)

    Alcina Dias

    2013-03-01

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

  1. Theoretical and experimental study of passive spatiotemporal shaping of picosecond laser pulses

    Directory of Open Access Journals (Sweden)

    A. K. Sharma

    2009-03-01

    Full Text Available We report the results of theoretical and experimental studies on passive spatiotemporal shaping of cw mode-locked picosecond laser pulses for driving the photocathode of a high-brightness, high-current energy recovery linear accelerator. The temporal pulse shape is modified using birefringent crystals, while a refractive optical system is used to generate a flattop spatial beam profile. An optical transport system is designed and implemented to deliver the flattop pulse onto a photocathode sited 9 m away from the shapers. The alignment tolerances on the beam shaper and the temporal pulse stacker have been studied both theoretically and experimentally. The experimental results agree well with theoretical simulations.

  2. [Efficacy analysis and theoretical study on Chinese herbal properties of Açaí (Euterpe oleracea)].

    Science.gov (United States)

    Zhang, Jian-jun; Chen, Shao-hong; Zhu, Ying-li; Wang, Chun; Wang, Jing-xia; Wang, Lin-yuan; Gao, Xue-min

    2015-06-01

    Açaí (Euterpe oleracea) emerged as a source of herb has a long history in South America, which was approved by the Ministry of Health used in China and it has been introduced planting in Guangdong and Taiwan. This article summarized applied history of Açaí and its present status in China. Did theoretical study on the Chinese herbal properties of Açaí based on the Chinese traditional philosophical culture to analysis the function and symptom preliminary, combining with used for medical recordation, chemical component, biological activity. It is aiming at establishing the theoretical foundation for the application under the guidance of TCM theory.

  3. Theoretical study of band alignment in nano-porous ZnO interacting with substituted Phthalocyanines

    OpenAIRE

    Wahnón Benarroch, Perla; Palacios Clemente, Pablo

    2011-01-01

    The aim of this work is the theoretical study of the band alignment between the two components of a hybrid organic-inorganic solar-cell. The working organic molecules are metal tetra-sulphonated phthalocyanines (M-Pc) and the inorganic material is nano-porous ZnO growth in the 001 direction. The theoretical calculations are being made using the density functional theory (DFT) using a GGA functional with the SIESTA code, which projects electron wave functions and density onto a real space grid...

  4. Theoretical and experimental study of dissolution of inhomogeneities formed during spinodal decomposition in polymer mixtures

    Science.gov (United States)

    Akcasu, A. Ziya; Bahar, I.; Erman, B.; Feng, Y.; Han, C. C.

    1992-10-01

    Dissolution (mixing or melting) of inhomogeneities formed during spinodal decomposition in binary polymer mixtures is studied both experimentally and theoretically. The details of the dissolution experiment with time-resolved light scattering on polystyrene/poly(vinylmethylether) are presented. The theoretical approach differs from that of Langer, Bar-on, and Miller in the way the fluctuations are treated in the nonlinear theory, and in the details of the calculations arising from the chain connectivity (polymer effect). The effect of mode coupling arising from nonlinearity on the relaxation rate is discussed. It is found both experimentally and theoretically that the wave number corresponding to peak intensity decreases in time asymptotically following a t-0.5 power law.

  5. Red/blue shifting hydrogen bonds in acetonitrile-dimethyl sulphoxide solutions: FTIR and theoretical studies

    Science.gov (United States)

    Kannan, P. P.; Karthick, N. K.; Mahendraprabu, A.; Shanmugam, R.; Elangovan, A.; Arivazhagan, G.

    2017-07-01

    FTIR spectra of neat acetonitrile (AN), dimethyl sulphoxide (DMSO) and their binary solutions at various mole fractions have been recorded at room temperature. Theoretical calculations have also been carried out on acetonitrile (monomer, dimer), dimethyl sulphoxide (monomer, dimer) and AN - DMSO complex molecules. 1:2 (AN:DMSO) and 2:1 complexation through the red shifting (AN) C - H ⋯ O = S(DMSO) and blue shifting (DMSO) C - H ⋯ N ≡ C(AN) hydrogen bonds has been identified. The experimental and theoretical studies favour the presence of both the monomer and dimer in liquid AN, but only closed dimers in DMSO. The dipole-dipole interactions existed in AN and DMSO dimers disappear in the complex molecules. Partial π bond between S and O atoms, and three lone pair of electrons on oxygen atom of DMSO have been noticed theoretically.

  6. Theoretical and experimental study of the transport of granular materials by inclined vibratory conveyors

    NARCIS (Netherlands)

    Sloot, E.M.; Sloot, E.M.; Kruyt, Nicolaas P.

    1996-01-01

    A theoretical and experimental study was made of the conveying speed with which granular materials are transported by vibratory conveyors. The basic assumption made is that the layer of granular material can be considered as a point mass. The theory incorporates rest, slide, and flight phases of the

  7. Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane

    DEFF Research Database (Denmark)

    Nekoei, A.-R.; Vakili, M.; Hakimi-Tabar, M.

    2014-01-01

    There are some discrepancies in both the vibrational assignments and in the metal-ligand (M-L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there is a lack of theoretical structure, Raman spectrum and full vibrational as...

  8. Using Mathematics, Mathematical Applications, Mathematical Modelling, and Mathematical Literacy: A Theoretical Study

    Science.gov (United States)

    Mumcu, Hayal Yavuz

    2016-01-01

    The purpose of this theoretical study is to explore the relationships between the concepts of using mathematics in the daily life, mathematical applications, mathematical modelling, and mathematical literacy. As these concepts are generally taken as independent concepts in the related literature, they are confused with each other and it becomes…

  9. Theoretical Study of Dipolar Relaxation of Coupled Nuclear Spins at Variable Magnetic Field

    NARCIS (Netherlands)

    Pravdivtsev, A.N.; Ivanov, K.L.; Kaptein, R.|info:eu-repo/dai/nl/074334603; Yurkovskaya, A.V.

    2013-01-01

    A theoretical study was made of magnetic field-dependent dipolar relaxation in two- and three-spin systems. The results for the nuclear magnetic relaxation dispersion (NMRD) curves were compared with those for the simpler model of fluctuating local fields. For both models it was found that at low

  10. Theoretical study of the ground state of (EDO-TTF)(2)PF6

    NARCIS (Netherlands)

    Linker, Gerrit-Jan; van Duijnen, Piet Th.; van Loosdrecht, Paul H.M.; Broer, Ria

    2015-01-01

    In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we

  11. Theoretical study of two-element array of equilateral triangular patch ...

    Indian Academy of Sciences (India)

    The radiation characteristics of a two-element array of equilateral triangular patch microstrip antenna on a ferrite substrate are studied theoretically by considering the presence of bias magnetic field in the direction of propagation of electromagnetic waves. It is found that the natural modes of propagation in the direction of ...

  12. 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

  13. 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

  14. [Habermas and Paulo Freire: theoretical referrals for the study on communication in nursing].

    Science.gov (United States)

    Larocca, Liliana Muller; Mazza, Verônica de Azevedo

    2003-08-01

    The present work has the objective of introducing the ideas of Jürgen Habermas and Paulo Freire about the dialogue as a fundamental human phenomenon, data on their trajectories of life, ideological approaches when locating the human being through history and their relevance as theoretical referrals for the study on communication in the process of the nurse's work.

  15. Interaction between adrenaline and dibenzo-18-crown-6: Electrochemical, nuclear magnetic resonance, and theoretical study

    Science.gov (United States)

    Yu, Zhang-Yu; Liu, Tao; Wang, Xue-Liang

    2014-12-01

    The interaction between adrenaline (Ad) and dibenzo-18-crown-6 (DB18C6) was studied by cyclic voltammetry, nuclear magnetic resonance spectroscopy, and the theoretical calculations, respectively. The results show that DB18C6 will affect the electron transfer properties of Ad. DB18C6 can form stable supramolecular complexes with Ad through ion-dipole and hydrogen bond interactions.

  16. Theoretical and experimental study of high-Q resonant modes in terahertz optical systems

    NARCIS (Netherlands)

    Jellema, Willem; Withington, S.; Trappe, Neil; Murphy, J. A.; Wild, Wolfgang

    2004-01-01

    The existence of multiple reflections in terahertz optical system causes numerous problems in applications ranging from astronomical to medical instrumentation. We have performed a detailed theoretical study, using waveguide and free-space modal matching, of the high-Q modes that appear on THz

  17. Electronic structure of copper phthalocyanine : An experimental and theoretical study of occupied and unoccupied levels

    NARCIS (Netherlands)

    Evangelista, Fabrizio; Carravetta, Vincenzo; Stefani, Giovanni; Jansik, Branislav; Alagia, Michele; Stranges, Stefano; Ruocco, Alessandro

    2007-01-01

    An experimental and theoretical study of the electronic structure of copper phthalocyanine (CuPc) molecule is presented. We performed x-ray photoemission spectroscopy (XPS) and photoabsorption [x-ray absorption near-edge structure (XANES)] gas phase experiments and we compared the results with

  18. Substituent effif ects on hydrogen bonding in Watson-Crick base pairs. A theoretical study

    NARCIS (Netherlands)

    Fonseca Guerra, C.; van der Wijst, T.; Bickelhaupt, F.M.

    2005-01-01

    We have theoretically analyzed Watson-Crick AT and GC base pairs in which purine C8 and/or pyrimidine C6 positions carry a substituent X = H, F, Cl or Br, using the generalized gradient approximation (GGA) of density functional theory at BP86/TZ2P. The purpose is to study the effects on structure

  19. Experimental and theoretical NMR study of 4-(1-pyrrolidinyl)piperidine

    African Journals Online (AJOL)

    4-pypp) have been studied experimentally and theoretically using nuclear magnetic resonance (NMR) spectroscopy. 1H, 13C, 15N, DEPT, COSY and HETCOR NMR spectra of 4-pypp (C9H18N2) have been reported. Solvent effects on ...

  20. Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Julio G.; Dutra, Jose Diogo L.; Costa Junior, Nivan B. da; Freire, Ricardo O., E-mail: rfreire@ufs.br [Universidade Federal de Sergipe (UFS), Sao Cristovao, SE (Brazil). Departamento de Quimica; Alves Junior, Severino; Sa, Gilberto F. de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Quimica Fundamental

    2013-02-15

    In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water. (author)

  1. Curriculum, curriculum development, curriculum studies? Problematising theoretical ambiguities in doctoral theses in the education field

    Directory of Open Access Journals (Sweden)

    Petro du Preez

    2014-06-01

    Full Text Available Theoretical ambiguities in curriculum studies result in conceptual mayhem. Accordingly, they hinder the development of the complicated conversation on curriculum as a verb. This article aims to contribute to reconceptualizing curriculum studies as a dynamic social practice that aspires to thinking and acting with intelligences and sensitivity so as to understand oneself and others. It also raises awareness that equating all forms of research on curriculum with curriculum studies dilutes the scope of the conversation. This exploration asks two key questions: What is the nature of doctoral theses in the field of education's theoretical contributions to nuances of curriculum (curriculum, curriculum development, and curriculum studies? In what ways do these theses perpetuate or even add to current ambiguities in the discipline of curriculum studies? The exploration of these two questions draws on a critical meta-study of 511 theses completed in South African universities (2005-2012 conducted using a three level process. It appears that the main detractions of these theses are that some of them see curriculum studies as a dumping ground and others make no theoretical contribution to the discipline. The article concludes by suggesting ways which would encourage the intellectual advancement of curriculum studies through rigorous disciplinarity.

  2. Theoretical and experimental study of the transport of granular materials by inclined vibratory conveyors

    OpenAIRE

    Sloot, E.M.; Kruyt, Nicolaas P.

    1996-01-01

    A theoretical and experimental study was made of the conveying speed with which granular materials are transported by vibratory conveyors. The basic assumption made is that the layer of granular material can be considered as a point mass. The theory incorporates rest, slide, and flight phases of the material. Although the emphasis of this study is on the effect of the inclination (and declination) of the conveyor on the conveying speed, the effects of throw number, friction coefficient and vi...

  3. Studying Scale-Up and Spread as Social Practice: Theoretical Introduction and Empirical Case Study.

    Science.gov (United States)

    Shaw, James; Shaw, Sara; Wherton, Joseph; Hughes, Gemma; Greenhalgh, Trisha

    2017-07-07

    Health and care technologies often succeed on a small scale but fail to achieve widespread use (scale-up) or become routine practice in other settings (spread). One reason for this is under-theorization of the process of scale-up and spread, for which a potentially fruitful theoretical approach is to consider the adoption and use of technologies as social practices. This study aimed to use an in-depth case study of assisted living to explore the feasibility and usefulness of a social practice approach to explaining the scale-up of an assisted-living technology across a local system of health and social care. This was an individual case study of the implementation of a Global Positioning System (GPS) "geo-fence" for a person living with dementia, nested in a much wider program of ethnographic research and organizational case study of technology implementation across health and social care (Studies in Co-creating Assisted Living Solutions [SCALS] in the United Kingdom). A layered sociological analysis included micro-level data on the index case, meso-level data on the organization, and macro-level data on the wider social, technological, economic, and political context. Data (interviews, ethnographic notes, and documents) were analyzed and synthesized using structuration theory. A social practice lens enabled the uptake of the GPS technology to be studied in the context of what human actors found salient, meaningful, ethical, legal, materially possible, and professionally or culturally appropriate in particular social situations. Data extracts were used to illustrate three exemplar findings. First, professional practice is (and probably always will be) oriented not to "implementing technologies" but to providing excellent, ethical care to sick and vulnerable individuals. Second, in order to "work," health and care technologies rely heavily on human relationships and situated knowledge. Third, such technologies do not just need to be adopted by individuals; they need

  4. Investigating theoretical explanations for behaviour change: the case study of ProActive.

    Science.gov (United States)

    Michie, Susan; Hardeman, Wendy; Fanshawe, Tom; Prevost, A Toby; Taylor, Lyndsay; Kinmonth, Ann Louise

    2008-01-01

    Developing more effective behavioural interventions requires an understanding of the mechanisms of behaviour change, and methods to rigorously test their theoretical basis. The delivery and theoretical basis of an intervention protocol were assessed in ProActive, a UK trial of an intervention to increase the physical activity of those at risk of Type 2 diabetes (N = 365). In 108 intervention sessions, behaviours of facilitators were mapped to four theories that informed intervention development and behaviours of participants were mapped to 17 theoretical components of these four theories. The theory base of the intervention specified by the protocol was different than that delivered by facilitators, and that received by participants. Of the intervention techniques delivered, 25% were associated with theory of planned behaviour (TPB), 42% with self-regulation theory (SRT), 24% with operant learning theory (OLT) and 9% with relapse prevention theory (RPT). The theoretical classification of participant talk showed a different pattern, with twice the proportion associated with OLT (48%), 21% associated with TPB, 31% with SRT and no talk associated with RPT. This study demonstrates one approach to assessing the extent to which the theories used to guide intervention development account for any changes observed.

  5. [Participatory education and the development of critical reading in teachers theoretical texts. Multicenter study].

    Science.gov (United States)

    Leyva-González, Félix Arturo; Leo-Amador, Guillermo Enrique; Viniegra-Velázquez, Leonardo; Degollado-Bardales, Lilia; Zavala-Arenas, Jesús Arturo; González-Cobos, Roberto Palemón; Valencia-Sánchez, Jesús Salvador; Leyva-Salas, César Arturo; Angulo-Bernal, Sonia Elizabeth; Gómez-Arteaga, Gress Marissell

    2010-01-01

    Determine what the relationship between participation in classroom of students attending courses at the Educational Research and Teacher Education (CIEFD's) and the development of proficiency in critical reading of theoretical texts in education. Intervention study, multicenter students (medical specialist) level Diploma in teaching methodology (DMDN) 1 and 2 (n=46 n=29) of the six CIEFD's (DF Siglo XXI, Mexico City La Raza, Nuevo Leon, Sonora, Puebla and Veracruz), period: March to August 2007 and a Masters in education (n=9, generation 2007-2008). Two instruments were constructed that evaluated the participation variables and critical reading of theoretical texts in education, conceptual validity; content and reliability were assessed by experts in education research. The educational intervention was in the form of seminars (three times a week in DMDN 1 and twice weekly in DMDN 2 and Masters). Participation was assessed halfway through the course and on completion, critical reading at the beginning as well as the end. Statistically significant associations were observed in DMDN 1 (four Centers) and the Masters, but not DMDN 2. In this investigation some of the theoretical proposals of the participatory education were recreated, starting from the analysis of our results. In some centers and in the masters, strengthening participation in this educational intervention is related to the development of critical reading of theoretical texts in education.

  6. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

    2012-10-26

    Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  7. New theoretical methods for studies on electrons and positrons scattering involving multichannel processes

    CERN Document Server

    Lara, O

    1995-01-01

    continued fractions are now in progress. It is well known that multichannel effects strongly influence the low-energy electron scattering by atoms and molecules. Nevertheless, the inclusion of such effects on the calculations of scattering cross sections remains a considerable task for the area researches due to the complexity of the problem. In the present study we aim to develop a new theoretical method which can be efficiently applied to the multichannel scattering studies. Two new theoretical formalisms namely the Multichannel sup - C-Functional Method have been proposed. Both methods were developed on the base of well-known distorted-wave method combined with Schwinger variational principle. In addition, an integrative method proposed by Horacek and Sasakawa in 1983, the method of continued fractions is adapted by the first time to multichannel scatterings. Numerical test of these three methods were carried out through applications to solve the multichannel scattering problems involving the interaction o...

  8. Generation of pulsed Bessel-Gauss beams using passive axicon-theoretical and experimental studies.

    Science.gov (United States)

    Parsa, Shahrzad; Fallah, Hamid Reza; Ramezani, Mohsen; Soltanolkotabi, Mahmood

    2012-10-20

    We studied the conditions for generating passive Bessel-Gauss beams by using an axicon. We designed an appropriate Gaussian resonator and extracted a quasi-fundamental Gaussian mode from a pulsed Nd:YAG laser pumped by a Xenon flash lamp and measured its parameters, such as propagation factor, divergence angle, and Rayleigh range. Then we generated passive Bessel-Gauss beams using an axicon and investigated their propagation properties, theoretically and experimentally. For example, for the axicon of 1°, the output energy and the Rayleigh range of the generated Bessel-Gauss beams were measured to be 58 mJ and 229.3 mm, respectively. We compared these properties with our results of the Gaussian mode. Finally, by using axicons with different apex angles, and also by changing the beam spot size on the axicon, we generated Bessel-Gauss beams and studied their properties theoretically and experimentally.

  9. Theoretical and experimental studies on the atmospheric degradation of 2-bromo-3,3,3-trifluoropropene.

    Science.gov (United States)

    Chen, Weiwang; Zhou, Xiaomeng; Han, Yajun

    2015-08-28

    As a new kind of Halon replacement, 2-bromo-3,3,3-trifluoropropene (2-BTP) is finding application as a fire extinguishing agent in confined spaces. For assessing its environmental impact, it is necessary to perform kinetic and product studies of its degradation in the atmospheric environment. In this sense, five possible reaction pathways between 2-BTP and OH radicals are found by Gaussian 03. Detailed analysis shows that the main product is the CF3CBrCH2OH radical, which may produce a series of compounds by further reaction with O2, NO, etc. In order to further prove the validity of the theoretical calculations and investigate the atmospheric transformation process of 2-BTP, atmospheric degradation of 2-BTP is then studied experimentally under controlled radiation conditions. Based on the theoretical analyses and experimental results, the atmospheric degradation mechanism of 2-BTP is finally proposed and detailed information on the atmospheric chemistry of 2-BTP is provided.

  10. Study of incompatibility of ammonium nitrate and its mechanism of decomposition by theoretical approach

    OpenAIRE

    Cagnina, Stefania; ROTUREAU, Patricia; Adamo, Carlo

    2013-01-01

    International audience; The dramatic accident involving ammonium nitrate (AN) that took place at Toulouse in September 2001 has once again focused attention to the complex hazards pertaining to this chemical. Despite the significant efforts made to increase AN safety over the whole supply chain, we are still facing insufficient knowledge of the actual mechanisms of ammonium nitrate decomposition that may take place in abnormal situations. The paper proposes a theoretical study of chemical inc...

  11. Expanding social identity theory for research in media effects: Two international studies and a theoretical model.

    OpenAIRE

    Trepte, Sabine; Krämer, Nicole

    2007-01-01

    "In this paper we propose that Tajfel’s (1979) social identity theory (SIT) and self-categorization theory (SCT, Turner, Brown & Tajfel, 1987) is a relevant and helpful theoretical groundwork to explain selective exposure to media content in general and to entertainment media in particular. It is hypothesized that gender and national identity have a significant effect on selective exposure to entertainment series when being salient. Two international quasi-experimental studies have been condu...

  12. Theoretical and Experimental Studies of Polymer Adsorption and Polymer Mediated Interactions

    OpenAIRE

    Xie, Fei

    2016-01-01

    Polyelectrolyte adsorption and polymer mediated interactions in different colloidal polymer systems have been studied in this work. Theoretical methods and experimental techniques are combined, in order to obtain more general reliable results, as well as a deep understanding of the molecular mechanisms that are responsible for the observed behaviors. Two different types of highly charged cationic polyions have been used to explore the adsorption onto oppositely charged surfaces. The adsorptio...

  13. Theoretical and experimental study of micro air vehicle powered by RF signal at 10 GHz

    OpenAIRE

    Tsolis, George

    2003-01-01

    Approved for public release, distribution is unlimited The concept of using electromagnetic energy in the form of microwaves for transferring power from one point to another through free space is very old. However, the idea for powering micro air vehicles using microwaves is less than a decade old. This thesis presents a theoretical and experimental study of powering a micro air vehicle, using electromagnetic energy at the frequency of 10 GHz. Two micro air vehicle prototypes were designed...

  14. Theoretical and Computational Studies of Rare Earth Substitutes: A Test-bed for Accelerated Materials Development

    Energy Technology Data Exchange (ETDEWEB)

    Benedict, Lorin X. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-10-26

    Hard permanent magnets in wide use typically involve expensive Rare Earth elements. In this effort, we investigated candidate permanent magnet materials which contain no Rare Earths, while simultaneously exploring improvements in theoretical methodology which enable the better prediction of magnetic properties relevant for the future design and optimization of permanent magnets. This included a detailed study of magnetocrystalline anisotropy energies, and the use of advanced simulation tools to better describe magnetic properties at elevated temperatures.

  15. Synthesis, characterization, investigation of biological activity and theoretical studies of hydrazone compounds containing choloroacetyl group

    Science.gov (United States)

    Cukurovali, Alaaddin; Yilmaz, Engin

    2014-10-01

    In this study, three new hydrazide-hydrazone derivative compounds which contain choloroacetyl group have been synthesized and characterized. In the characterization, spectral techniques such as IR, 1H NMR, 13C NMR and UV-Vis spectroscopy techniques were used. Antibacterial effects of the synthesized compounds were investigated against Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212, Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853. In the theoretical calculations Gaussian 09 software was used with the DFT/6-311+(d,p) basis set. Experimental X-ray analysis of compounds has not been studied. Theoretical bond lengths of synthesized compounds were compared with experimental bond lengths of a similar compound. Theoretical and experimental bond lengths are in good agreement with R2: 0.896, 0.899 and 0.900 for compounds 1, 2, and 3, respectively. For antibacterial activity, the most effective one was found to be N‧-(4-bromobenzylidene)-2-chloro-N-(4-(3-methyl-3-phenylcyclobutyl)-thiazol-2-yl) acetohydrazide against P.aeroginaosa ATTC 27853, among the studied compounds.

  16. Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin.

    Science.gov (United States)

    Ghoran, Salar Hafez; Atabaki, Vahideh; Babaei, Esmaeil; Olfatkhah, Seyed Reza; Dusek, Michal; Eigner, Vaclav; Soltani, Alireza; Khalaji, Aliakbar Dehno

    2016-06-01

    Samarcandin 1, a natural sesquiterpene-coumarin, was isolated as well as elucidated from F. assa-foetida which has significant effect in Iranian traditional medicine because of its medicinal attitudes. The crystal structure of samarcandin was determined by single-crystal X-ray structure analysis. It is orthorhombic, with unit cell parameters a=10.8204 (5)Å, b=12.9894 (7)Å, c=15.2467 (9)Å, V=2142.9 (2)Å(3), space group P212121 and four symmetry equivalent molecules in the unit cell. Samarcandin was isolated in order to study for its theoretical studies as well as its cellular toxicity as anti-cancer drug against two cancerous cells. In comparison with controls, our microscopic and MTT assay data showed that samarcandin suppresses cancer cell proliferation in a dose-dependent manner with IC50=11μM and 13 for AGS and WEHI-164 cell lines, respectively. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) of the structure was computed by three functional methods and 6-311++G(∗∗) standard basis set. The optimized molecular geometry and theoretical analysis agree closely to that obtained from the single crystal X-ray crystallography. To sum up, the good correlations between experimental and theoretical studies by UV, NMR, and IR spectra were found. Copyright © 2016 Elsevier Inc. All rights reserved.

  17. Theoretical and experimental studies of 3β-acetoxy-5α-cholestan-6-one oxime

    Science.gov (United States)

    Khan, Azhar U.; Avecillia, Fernando; Malik, Nazia; Khan, Md. Shahzad; Khan, Mohd Shahid; Mushtaque, Md.

    2016-10-01

    Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm-1 correspond to the experimental value 214.0 cm-1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.

  18. Theoretical study of the low-lying excited states of ABCO, DABCO and homologous cage amines

    Science.gov (United States)

    Galasso, V.

    1997-02-01

    The electronic spectra of 1-azabicyclo[2.2.2]octane (ABCO), 1,4-diazabicyclo[2.2.2]octane (DABCO), and their [1.1.1] and [3.3.3] congeners have been studied at the ab initio level using the symmetry adapted cluster configuration interaction method. A comprehensive theoretical prediction of the discrete excitation spectra, up to the HOMO → 5s transition, is presented. All the low-lying singlet and triplet electronic states of these symmetric cage amines are found to have essentially Rydberg nature and originate from excitations out of the n-type molecular orbitals. The theoretical results correlate with the available spectroscopic data satisfactorily and provide quantitative support to a number of experimental assignments based on REMPI and MCD measurements.

  19. An experimental-theoretical study of free vibrations of plates on elastic point supports

    Science.gov (United States)

    Leuner, T. R.

    1974-01-01

    A theoretical and experimental study is made to investigate the effect on plate vibrations of varying the stiffness of corner elastic point supports. An experiment is conducted in which the bending stiffness of horizontal beams is used to support a square plate at its four corners. The stiffness of these supports can be varied over such a range that the plate fundamental frequency is lowered to 40% of the rigid support frequency. The variation with support stiffness of the frequencies of the first eight plate modes is measured and is compared with results from a theoretical model in which a Rayleigh-Ritz analysis is used which approximates the plate mode shapes as products of free-free beam modes. The elastic point supports are modeled both as massless translational springs and springs with tip masses, which are included to better represent the experimental supports.

  20. A review of recent theoretical studies in nonlinear crystals: towards the design of new materials

    Science.gov (United States)

    Luppi, Eleonora; Véniard, Valérie

    2016-12-01

    Nonlinear optics is an important and exciting field of fundamental and applied research, with applications in many different disciplines such as physics chemistry, material science and biology. In the recent years, nonlinear optical phenomena started to be also widely used in technological applications for optoelectronics and photovoltaics. This coincided with an important experimental and theoretical search for new materials with an efficient and exploitable nonlinear optical response. Here, starting from the discovery of nonlinear optics, we review the most important theoretical formalisms developed to understand, interpret and predict the nonlinear optical phenomena. We show the different level of approximation of the many-electrons interactions that these formalisms can describe which are fundamental in the interpretation of the experiments. The impact of the theory is then analyzed on different classes of new materials particularly studied in these years: silicon bulk to nano, compound semiconductors, graphene, transition metal dichalcogenide, hexagonal boron nitride and borate crystals.

  1. Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method

    Science.gov (United States)

    Mariappan, G.; Sundaraganesan, N.

    2014-01-01

    A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations.

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

    Science.gov (United States)

    Kupka, Teobald; Wieczorek, Piotr P.

    2016-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Nascimento Edmar M.

    2006-01-01

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

  4. Shear Behavior of 3D Woven Hollow Integrated Sandwich Composites: Experimental, Theoretical and Numerical Study

    Science.gov (United States)

    Zhou, Guangming; Liu, Chang; Cai, Deng'an; Li, Wenlong; Wang, Xiaopei

    2017-08-01

    An experimental, theoretical and numerical investigation on the shear behavior of 3D woven hollow integrated sandwich composites was presented in this paper. The microstructure of the composites was studied, then the shear modulus and load-deflection curves were obtained by double lap shear tests on the specimens in two principal directions of the sandwich panels, called warp and weft. The experimental results showed that the shear modulus of the warp was higher than that of the weft and the failure occurred in the roots of piles. A finite element model was established to predict the shear behavior of the composites. The simulated results agreed well with the experimental data. Simultaneously, a theoretical method was developed to predict the shear modulus. By comparing with the experimental data, the accuracy of the theoretical method was verified. The influence of structural parameters on shear modulus was also discussed. The higher yarn number, yarn density and dip angle of the piles could all improve the shear modulus of 3D woven hollow integrated sandwich composites at different levels, while the increasing height would decrease the shear modulus.

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

    Science.gov (United States)

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

    2015-01-01

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

  6. Theoretical and experimental studies on dynamics of double-helical gear system supported by journal bearings

    Directory of Open Access Journals (Sweden)

    Minghu Yin

    2016-05-01

    Full Text Available The dynamic behaviour of a double-helical gear system supported by journal bearings is theoretically and experimentally investigated in this study. A bending–torsional–axial coupling model for dynamic analysis of double-helical gear system is developed. Influence of the time-varying mesh stiffness and damping is considered. Oil film stiffness and damping of the supporting journal bearing are supposed to be time-varying, and the time-varying oil film stiffness and damping are predicted by a back propagation neural network, which is optimized by genetic algorithm. A double-helical gear–rotor–journal bearing system test rig is also established to carry out the experimental investigations, such as the dynamic transmission errors of gear pairs. The comparisons between theoretical and experimental results show that the time-varying oil film dynamic coefficients of journal bearings are an important internal excitation. The theoretical model with time-varying oil film stiffness and damping can predict the gear dynamics more accurate than the model with time-invariant oil film stiffness and damping, and the neural network optimized by genetic algorithm can obtain the time-varying oil film stiffness and damping efficiently and accurately for the dynamic analysis of double-helical gear system.

  7. Theoretical studies of non-Newtonian and Newtonian fluid flow through porous media

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yu-Shu.

    1990-02-01

    A comprehensive theoretical study has been carried out on the flow behavior of both single and multiple phase non-Newtonian fluids in porous media. This work is divided into three parts: development of numerical and analytical solutions; theoretical studies of transient flow of non-Newtonian fluids in porous media; and applications of well test analysis and displacement efficiency evaluation to field problems. A fully implicit, integral finite difference model has been developed for simulation of non-Newtonian and Newtonian fluid flow through porous media. Several commonly-used rheological models of power-law and Bingham plastic non-Newtonian fluids have been incorporated in the simulator. A Buckley-Leverett type analytical solution for one-dimensional, immiscible displacement involving non-Newtonian fluids in porous media has been developed. An integral method is also presented for the study of transient flow of Bingham fluids in porous media. In addition, two well test analysis methods have been developed for analyzing pressure transient tests of power-law and Bingham fluids, respectively. Applications are included to demonstrate this new technology. The physical mechanisms involved in immiscible displacement with non-Newtonian fluids in porous media have been studied using the Buckley-Leverett type analytical solution. In another study, an idealized fracture model has been used to obtain some insights into the flow of a power-law fluid in a double-porosity medium. Transient flow of a general pseudoplastic fluid has been studied numerically. 125 refs., 91 figs., 12 tabs.

  8. Exploring Occupational and Behavioral Risk Factors for Obesity in Firefighters: A Theoretical Framework and Study Design

    Directory of Open Access Journals (Sweden)

    BongKyoo Choi

    2011-12-01

    Full Text Available Firefighters and police officers have the third highest prevalence of obesity among 41 male occupational groups in the United States (US. However, few studies have examined the relationship of firefighter working conditions and health behaviors with obesity. This paper presents a theoretical framework describing the relationship between working conditions, health behaviors, and obesity in firefighters. In addition, the paper describes a detailed study plan for exploring the role of occupational and behavioral risk factors in the development of obesity in firefighters enrolled in the Orange County Fire Authority Wellness Fitness Program. The study plan will be described with emphasis on its methodological merits: adopting a participatory action research approach, developing a firefighter-specific work and health questionnaire, conducting both a cross-sectional epidemiological study using the questionnaire and a sub-study to assess the validity of the questionnaire with dietary intake and physical activity measures, and evaluating the strengths and weaknesses of the body mass index as an obesity measure in comparison to skinfold-based percent body fat. The study plan based on a theoretical framework can be an essential first step for establishing effective intervention programs for obesity among professional and voluntary firefighters.

  9. Aims and theoretical frameworks in nursing students' Bachelor's theses in Sweden: A descriptive study.

    Science.gov (United States)

    Silén, Marit; Johansson, Linda

    2016-02-01

    Nursing students' independent projects in Sweden not only provide an opportunity to receive a professional qualification as a nurse but also gain a Bachelor's degree in nursing. The aim of these projects is to demonstrate knowledge and understanding within the major field of the education. This study aimed to describe and analyze the topics as well as theoretical frameworks and concepts in nursing students' independent projects, which lead to a Bachelor's degree, in a Swedish context. A total of 491 independent projects, written by nursing students in Sweden, were included in the study. Topics together with theoretical frameworks and concepts in the projects were identified. Similar topics and theoretical frameworks and concepts, respectively, were grouped into subcategories, and similar subcategories were then merged into a main category. The number of entries in each category was counted for descriptive statistics in order to allow for the demonstration of magnitude. The most common topics concerned experiences and managing when having an illness, experiences of care and of being a caregiver, and healthcare staff's care and knowledge. The nursing theories/models that were most often used were Eriksson's Theory of Caritative Caring, Travelbee's Human-to-Human Relationship Model, and Orem's Self-care Theory. Among the non-nursing theories/models, perspectives and concepts lifeworld, ethical values and principles, existential concepts and quality of life/health-related quality of life, were most often used by these students. There may be some difficulty in finding a topic for the project that is relevant for both a professional qualification as a nurse, as well as for achieving the requirements of a Bachelor's degree in nursing. The study indicates that there is a need to widen the student's understanding of different nursing theories/perspectives/models/concepts during nursing education so that students are familiar with a broad range of these when conducting their

  10. Secondary Analysis of Interviews: Using Codes and Theoretical Concepts From the Primary Study

    Directory of Open Access Journals (Sweden)

    Irena Medjedovic

    2005-01-01

    Full Text Available Despite the possibilities of using secondary analysis in social science there are reservations about methodological and ethic issues. Furthermore, the method is under-utilised in Germany due to the lack of readiness and access to the primary data. In our opinion, the lack of methodological experiences dominates scepticism. Using an interview from a panel-study about young adults entering the job market, we show in our contribution the opportunities, constraints and circumstances involved in secondary analysis. When carrying out secondary analysis, usually the demand for data is restricted to original data from the primary study. However, based on our experience, codes and category schemes used in the computer-assisted qualitative data analysis (CAQDAS of the primary study are also adequate for performing secondary analysis. Under certain conditions inductive analysis is possible even when relying on theoretical concepts like typologies used in the primary study. If such schemes have the heuristic function of an "oversized card-index box" with broad and not apriori theoretically deduced categories, their applicability for secondary analysis should not contradict open-ended coding in the process of creating in-vivo-codes. URN: urn:nbn:de:0114-fqs0501462

  11. Experimental and theoretical study of the hydriding behaviour in the pulse ecm of titanium alloys

    Science.gov (United States)

    Smirnov, G. V.; Pronichev, N. D.; Nekhoroshev, M. V.; Bogdanovich, V. I.

    2017-02-01

    The titanium alloy hydriding is a negative factor since it may result in a slow-action destruction of parts operating at small loads. The introduction of pulse electrochemical machining requires consideration and evaluation of this factor’s influence onto the operating performance of components. Since electrochemical machining is performed at small gaps, and hydrogen release is very intensive on electrodes, favourable conditions for the hydriding process are developed. The work describes a profound theoretical study of this process with proposing technological methods to reduce hydriding.

  12. Fluoride Anion Recognition by a Multifunctional Urea Derivative: An Experimental and Theoretical Study.

    Science.gov (United States)

    Schiller, Jana; Pérez-Ruiz, Raúl; Sampedro, Diego; Marqués-López, Eugenia; Herrera, Raquel P; Díaz Díaz, David

    2016-05-09

    In this work we demonstrate the ability of a multifaceted N,N'-disubstituted urea to selectively recognize fluoride anion (F(-)) among other halides. This additional function is now added to its already reported organocatalytic and organogelator properties. The signaling mechanism relies on the formation of a charge-transfer (CT) complex between the urea-based sensor and F¯ in the ground state with a high association constant as demonstrated by absorption and fluorescence spectroscopy. The nature of the hydrogen bonding interaction between the sensor and F¯ was established by ¹H-NMR studies and theoretical calculations. Moreover, the recovery of the sensor was achieved by addition of methanol.

  13. Theoretical Studies on Phase Transitions in Quasi-One-Dimensional Molecular Conductors

    Directory of Open Access Journals (Sweden)

    Yuichi Otsuka

    2012-07-01

    Full Text Available A review is given for recent theoretical studies on phase transitions in quasi-one-dimensional molecular conductors with a quarter-filled band. By lowering temperature, charge transfer salts exhibit a variety of transitions accompanying symmetry breaking, such as charge ordering, lattice dimerization, antiferromagnetic transition, spin-Peierls distortion, and so on. Analyses on microscopic quasi-one-dimensional models provide their systematic understandings, by the complementary use of different analytical and numerical techniques; they can reproduce finite-temperature phase transitions, whose results can be directly compared with experiments and give feedbacks to material design.

  14. Antioxidant properties of xanthones extracted from the pericarp of Garcinia mangostana (Mangosteen): A theoretical study

    Science.gov (United States)

    Thong, Nguyen Minh; Quang, Duong Tuan; Bui, Ngoc Hoa Thi; Dao, Duy Quang; Nam, Pham Cam

    2015-04-01

    A theoretical study on antioxidant properties of fourteen xanthones extracted from the pericarp of G. Mangostana has been performed. Three main reaction mechanisms are investigated: hydrogen atom transfer (HAT), single electron transfer-proton transfer (SETPT) and sequential proton loss electron transfer (SPLET). The Osbnd H bond dissociation enthalpy (BDE), ionization energy (IE), proton affinity (PA) and electron transfer energy (ETE) parameters were computed in gas phase and water. The results show that HAT would be the most favorable mechanism for explaining antioxidant activity of xanthones in gas phase, whereas the SPLET mechanism is thermodynamically favored in water.

  15. Theoretical and experimental study of electroporation of red blood cells using MEMS technology

    KAUST Repository

    Deng, Peigang

    2010-01-01

    A theoretical and experimental study of electroporation (EP) of red blood cells (RBCs) was presented in this paper. With additional strain energy, an energy-based model of an electropore induced on a RBC\\'s membrane at different electric fields was proposed to predict the critical EP electric field strength. In addition, EP experiments with red blood cells at single-cell level was carried out on a micro EP chip. The measured critical EP electric field strengths are in agreement with the numerical predictions. ©2010 IEEE.

  16. A theoretical study of the structure and protonation of Palbociclib (PD 0332991)

    Science.gov (United States)

    Alkorta, Ibon; Elguero, José

    2014-01-01

    The geometry, protonation and chemical shifts of the important new drug, Palbociclib (8-cyclopentyl-6-ethanoyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one), have been studied theoretically. The conclusion is that in the active site of its target enzyme, Palbociclib exists as a cation protonated on the nitrogen atom of the pyridine ring. The tautomerism of the neutral form in solution has also been determined indicating that it is a mixture of two imino tautomers in fast equilibrium.

  17. A combined experimental and theoretical study on realizing and using laser controlled torsion of molecules

    DEFF Research Database (Denmark)

    Madsen, Christian Bruun; Madsen, Lars Bojer; Viftrup, Simon

    2009-01-01

    It is demonstrated that strong laser pulses can introduce torsional motion in the axially chiral molecule 3,5-difluoro-3',5'-dibromobiphenyl. A nanosecond laser pulse spatially aligns the stereogenic carbon-carbon (C–C) bond axis allowing a perpendicularly polarized, intense femtosecond pulse...... to initiate torsional motion accompanied by a rotation about the fixed axis. We monitor the induced motion by femtosecond time-resolved Coulomb explosion imaging. Our theoretical analysis corroborates the experimental findings and on the basis of these results we discuss future applications of laser......-induced torsion, viz., time-resolved studies of deracemization and laser controlled molecular junctions based on molecules with torsion....

  18. An experimental and theoretical study of a CO{sub 2} ejector

    Energy Technology Data Exchange (ETDEWEB)

    Guangming, Chen; Xiaoxiao, Xu; Shuang, Liu; Lixia, Liang; Liming, Tang [Institute of Refrigeration and Cryogenics, Zhejiang University, 38 Zheda Road, Hangzhou 310027 (China)

    2010-08-15

    In this paper we represent the performance of an ejector used in the CO{sub 2} heat pump water heater system by means of experimental and theoretical studies. This work accounts for the effects of primary flow pressure, entrained flow pressure and back pressure on the entrainment ratio in off-design conditions. The performance of the ejector is experimentally investigated in a CO{sub 2}-ejector test rig. Using ejector characteristic-curve equations, we provide predictions in good agreement with the experimental data. Furthermore, the model predictions will be utilized as a design tool for optimizing the performance of next generation ejector. (author)

  19. Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study

    Science.gov (United States)

    Dai, Jiayu; Yuan, Jianmin; Giannozzi, Paolo

    2009-12-01

    The adsorption of several common gas molecules over boron-, nitrogen-, aluminum-, and sulfur-doped graphene was theoretically studied using density-functional theory. B- and N-doped graphene retain a planar form, while Al and S atoms protrude out of the graphene layer. We find that only NO and NO2 bind to B-doped graphene, while only NO2 binds to S-doped graphene. Al-doped graphene is much more reactive and binds many more gases, including O2. We suggest that B- and S-doped graphene could be a good sensor for polluting gases such as NO and NO2.

  20. Exploratory experimental and theoretical studies of cyclone gasification of wood powder

    Energy Technology Data Exchange (ETDEWEB)

    Fredriksson, Christian

    1999-11-01

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

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

    NARCIS (Netherlands)

    Westerik, H.

    2009-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Shymanska K.V.

    2017-03-01

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

  3. Threshold collision-induced dissociation and theoretical study of protonated azobenzene

    Science.gov (United States)

    Rezaee, Mohammadreza; McNary, Christopher P.; Armentrout, P. B.

    2017-10-01

    Protonated azobenzene (AB), H+(C6H5N2C6H5), has been studied using threshold collision-induced dissociation in a guided ion beam tandem mass spectrometer. Product channels observed are C6H5N2+ + C6H6 and C6H5+ + N2 + C6H6. The experimental kinetic energy-dependent cross sections were analyzed using a statistical model that accounts for internal and kinetic energy distributions of the reactants, multiple collisions, and kinetic shifts. From this analysis, the activation energy barrier height of 2.02 ± 0.11 eV for benzene loss is measured. To identify the transition states (TSs) and intermediates (IMs) for these dissociations, relaxed potential energy surface (PES) scans were performed at the B3LYP/aug-cc-pVTZ level of theory. The PES indicates that there is a substantial activation energy along the dissociation reaction coordinate that is the rate-limiting step for benzene loss and at some levels of theory, for subsequent N2 loss as well. Relative energies of the reactant, TSs, IMs, and products were calculated at B3LYP, wB97XD, M06, PBEPBE, and MP2(full) levels of theory using both 6-311++G(2d,2p) and aug-cc-pVTZ basis sets. Comparison of the experimental results with theoretical values from various computational methods indicates how well these theoretical methods can predict thermochemical properties. In addition to these density functional theory and MP2 methods, several high accuracy multi-level calculations such as CBS-QB3, G3, G3MP2, G3B3MP2, G4, and G4MP2 were performed to determine the thermochemical properties of AB including the proton affinity and gas-phase basicity, and to compare the performance of different theoretical methods.

  4. Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory

    Science.gov (United States)

    Mariappan, G.; Sundaraganesan, N.; Manoharan, S.

    2012-11-01

    In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm-1, respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

  5. A study of brain networks associated with swallowing using graph-theoretical approaches.

    Directory of Open Access Journals (Sweden)

    Bo Luan

    Full Text Available Functional connectivity between brain regions during swallowing tasks is still not well understood. Understanding these complex interactions is of great interest from both a scientific and a clinical perspective. In this study, functional magnetic resonance imaging (fMRI was utilized to study brain functional networks during voluntary saliva swallowing in twenty-two adult healthy subjects (all females, [Formula: see text] years of age. To construct these functional connections, we computed mean partial correlation matrices over ninety brain regions for each participant. Two regions were determined to be functionally connected if their correlation was above a certain threshold. These correlation matrices were then analyzed using graph-theoretical approaches. In particular, we considered several network measures for the whole brain and for swallowing-related brain regions. The results have shown that significant pairwise functional connections were, mostly, either local and intra-hemispheric or symmetrically inter-hemispheric. Furthermore, we showed that all human brain functional network, although varying in some degree, had typical small-world properties as compared to regular networks and random networks. These properties allow information transfer within the network at a relatively high efficiency. Swallowing-related brain regions also had higher values for some of the network measures in comparison to when these measures were calculated for the whole brain. The current results warrant further investigation of graph-theoretical approaches as a potential tool for understanding the neural basis of dysphagia.

  6. Theoretical studies of GaInNAs for optoelectronic device applications

    CERN Document Server

    Alexandropoulos, D

    2003-01-01

    This thesis focuses on the theoretical analysis of GalnNAs alloys for use in optoelectronic devices. We develop reliable theoretical models that describe the properties of GaInNAs alloys and apply these to establish design rules. We develop a k centre dot p model for the band structure of GaInNAs-based Quantum Wells (QW) that accounts for valence band mixing effects, strain effects and the N induced coupling of the conduction band states of GaInNAs alloys. We implement the model to study the effect of N on the conduction and valence bands. The optical properties of GaInNAs structures are studied and design rules that ensure optimal performance are derived for 1.3 mu m emission. It is established that high N content decreases the differential gain and the Momentum Matrix Element (MME) for TE polarisation while it increases the transparency concentration and the MME for TM polarisation. The material gain and linewidth enhancement factor are found to have comparable values to InGaAsP structures. The effect of al...

  7. An experimental and theoretical study of the synthesis and vibrational spectroscopy of triacetone triperoxide (TATP)

    Science.gov (United States)

    Pacheco-Londono, Leonardo C.; Pena, Alvaro J.; Primera-Pedrozo, Oliva M.; Hernandez-Rivera, Samuel P.; Mina, Nairmen; Garcia, Rafael; Chamberlain, R. Thomas; Lareau, Richard T.

    2004-09-01

    Non nitrogen containing, organic peroxides explosives Triacetone triperoxide and diacetone diperoxide have been prepared in the laboratory in order to study various aspects of their synthesis and their experimental and theoretical spectroscopic characteristics. By using different proportions of acetone/hydrogen peroxide (Ac/H2O2), sulfuric, hydrochloric and methanosulfuric acids as catalyzers, it was possible to obtain both compounds in a rapid and simple form. Raman, IR spectroscopy, and GC-MS were used in order to determine the precursors, intermediates and final analytes. Experiments and theoretical studies using density functional theory (DFT) have been used in the elucidation step of the mechanism of the synthesis of the so called "transparent" explosives. The B3LYP functional with the 6-31G** basis set was used to carry out the electronic structure calculation of the intermediates and internal rotations and vibrations of TATP. Raman spectra of solid TATP and FTIR spectra of gas TATP, were recorded in order to assign the experimental spectra. Although full agreement with experiment was not obtained, spectral features of the main TATP bands were assigned.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-11-26

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

  9. Theoretical analysis and experimental study on the PV-IESAHP system

    Science.gov (United States)

    Wu, Xingying

    2017-05-01

    Solar photovoltaic/thermal integration (PV/T) and heat pump are very important techniques for energy conservation and carbon reduction. A practical design for an integrated PV/T and heat pump system is presented, the integrated system is called the Photovoltaic-Indirect Expansion Solar Assisted Heat Pump (PV-IESAHP) system, which uses the heat energy supplied by PV/T as an evaporating heat source and can achieve high coefficient of performance(COP). It is essential to master the completed design idea and thermodynamic analysis method for the integration of PV/T and heat pump. In this study a kind of theoretical and matching performance model of the PV-IESAHP system is established, and a series of experiments were conducted to study the performance of the heat-pipe type PV/T experimental system and heat hump experimental system. Moreover, energy and energy analyses were used to investigate the performance of the systems. The results show that the COP of the PV-IESAHP system is about 4.0, and the energy efficiency about 0.05, which not only implies that the PV-IESAHP system has a significant energy-saving potential, but also will provide a theoretical basis for the application and parameters design of the PV-IESAHP system in the future.

  10. Impact of implant support on mandibular free-end base removable partial denture: theoretical study.

    Science.gov (United States)

    Oh, Won-suk; Oh, Tae-Ju; Park, Ju-mi

    2016-02-01

    This study investigated the impact of implant support on the development of shear force and bending moment in mandibular free-end base removable partial dentures (RPDs). Three theoretical test models of unilateral mandibular free-end base RPDs were constructed to represent the base of tooth replacement, as follows: Model 1: first and second molars (M1 and M2); Model 2: second premolar (P2), M1, and M2; and Model 3: first premolar (P1), P2, M1, and M2. The implant support located either at M1 or M2 sites. The occlusal loading was concentrated at each replacement tooth to calculate the stress resultants developed in the RPD models using the free-body diagrams of shear force and bending moment. There was a trend of reduction in the peak shear force and bending moment when the base was supported by implant. However, the degree of reduction varied with the location of implant support. The moment reduced by 76% in Model 1, 58% in Model 2, and 42% in Model 3, when the implant location shifted from M1 to M2 sites. The shear forces and bending moments subjected to mandibular free-end base RPDs were found to decrease with the addition of implant support. However, the impact of implant support varied with the location of implant in this theoretical study. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

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

    Science.gov (United States)

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

    2017-08-01

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

  12. Laser irradiation of ferrous particles for hyperthermia as cancer therapy, a theoretical study.

    Science.gov (United States)

    Patel, Jigar M; Evrensel, Cahit A; Fuchs, Alan; Sutrisno, Joko

    2015-01-01

    Our recent in vivo animal studies showed the feasibility of using micron sized iron particles to induce physical damage to breast cancer tumors and thereby triggering a localized immune response to help fight the cancer. Combining a hyperthermic treatment with this ongoing study may enhance the immune response. As a result, a novel treatment of inducing hyperthermia using iron particles excited by a continuous wave near-infrared laser was analyzed. In this theoretical study, Mie scattering calculations were first conducted to determine the absorption and scattering efficiencies of the suspended drug coated particles. The resulting heat transfer between the particles and the surrounding tumor and the healthy tissue was modeled using Pennes' Bioheat equation. Predicted temperature changes were satisfactory for inducing hyperthermia (42(∘)C), thermally triggering drug release, and even thermal ablation (55(∘)C).

  13. 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...

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

    Science.gov (United States)

    Bokarev, Sergey; Efimov, Stefan

    2017-11-01

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

  15. Theoretical study of tautomers and photoisomers of avobenzone by DFT methods.

    Science.gov (United States)

    Trossini, Gustavo H G; Maltarollo, Vinicius G; Garcia, Ricardo D'A; Pinto, Claudinéia A S O; Velasco, Maria V R; Honorio, Kathia M; Baby, André R

    2015-12-01

    Organic ultraviolet (UV) filters such as cinnamates, benzophenones, p-aminobenzoic derivatives, and avobenzone (which have well-established and recognized UV-filtering efficacies) are employed in cosmetic/pharmaceutical products to minimize the harm caused by exposure of the skin to sunlight. In this study, a detailed investigation of the photostability and tautomerism mechanisms of avobenzone was performed utilizing DFT methods. The UV spectral profile of avobenzone was also simulated, and the results showed good agreement with experimental data. Furthermore, the calculations were able to distinguish tautomers and photoisomers of the studied organic filter based on their properties, thus showing the potential to develop new organic UV filters. Graphical Abstract Theoretical studies of avobenzone and its tautomers by TD-DFT.

  16. Study of cognitive sphere in children and adolescents with congenital myopathy (theoretical review

    Directory of Open Access Journals (Sweden)

    V. A. Erokhina

    2013-08-01

    Full Text Available This paper presents an analysis of current approaches to the study of states of higher mental functions in children and adolescents suffering from various forms of hereditary myopathies. The aim of this work is to study the theoretical rationale and the possibility of specific disorders of mental function in children and adolescents with congenital myopathies. To achieve this objective during the study it was necessary to solve the following problems: give a description of the various groups and forms of congenital myopathies, their clinical characteristics; justify the possibility of considering the hereditary myopathies as a factor in the formation of changes in visual-spatial activities and thinking; evaluate the possibility to use complex neuropsychological psycho-diagnostic techniques for investigating the state of the higher mental functions of children with congenital myopathies. The possibility of neuropsychological correction for this category of patients is discussed also.

  17. Theoretical Studies of Low Frequency Instabilities in the Ionosphere. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Dimant, Y. S.

    2003-08-20

    The objective of the current project is to provide a theoretical basis for better understanding of numerous radar and rocket observations of density irregularities and related effects in the lower equatorial and high-latitude ionospheres. The research focused on: (1) continuing efforts to develop a theory of nonlinear saturation of the Farley-Buneman instability; (2) revision of the kinetic theory of electron-thermal instability at low altitudes; (3) studying the effects of strong anomalous electron heating in the high-latitude electrojet; (4) analytical and numerical studies of the combined Farley-Bunemadion-thermal instabilities in the E-region ionosphere; (5) studying the effect of dust charging in Polar Mesospheric Clouds. Revision of the kinetic theory of electron thermal instability at low altitudes.

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

    Energy Technology Data Exchange (ETDEWEB)

    Svelle, Stian

    2004-07-01

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

  19. Experimental and theoretical study on field emission properties of zinc oxide nanoparticles decorated carbon nanotubes

    Science.gov (United States)

    Li, Xin; Zhou, Wei-Man; Liu, Wei-Hua; Wang, Xiao-Li

    2015-05-01

    Field emission properties of zinc oxide (ZnO) nanoparticles (NPs) decorated carbon nanotubes (CNTs) are investigated experimentally and theoretically. CNTs are in situ decorated with ZnO NPs during the growth process by chemical vapor deposition using a carbon source from the iron phthalocyanine pyrolysis. The experimental field emission test shows that the ZnO NP decoration significantly improves the emission current from 50 μA to 275 μA at 550 V and the reduced threshold voltage from 450 V to 350 V. The field emission mechanism of ZnO NPs on CNTs is theoretically studied by the density functional theory (DFT) combined with the Penn-Plummer method. The ZnO NPs reconstruct the ZnO-CNT structure and pull down the surface barrier of the entire emitter system to 0.49 eV so as to reduce the threshold electric field. The simulation results suggest that the presence of ZnO NPs would increase the LDOS near the Fermi level and increase the emission current. The calculation results are consistent with the experiment results. Project supported by the National Natural Science Foundation of China (Grant Nos. 91123018, 61172040, and 61172041) and the Natural Science Foundation of Shaanxi Province, China (Grant No. 2014JM7277).

  20. Theoretical study on the inverse modeling of deep body temperature measurement.

    Science.gov (United States)

    Huang, Ming; Chen, Wenxi

    2012-03-01

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

  1. Further theoretical studies of modified cyclone separator as a diesel soot particulate emission arrester.

    Science.gov (United States)

    Mukhopadhyay, N; Bose, P K

    2009-10-01

    Soot particulate emission reduction from diesel engine is one of the most emerging problems associated with the exhaust pollution. Diesel particulate filters (DPF) hold out the prospects of substantially reducing regulated particulate emissions but the question of the reliable regeneration of filters still remains a difficult hurdle to overcome. Many of the solutions proposed to date suffer from design complexity, cost, regeneration problem and energy demands. This study presents a computer aided theoretical analysis for controlling diesel soot particulate emission by cyclone separator--a non contact type particulate removal system considering outer vortex flow, inner vortex flow and packed ceramic fiber filter at the end of vortex finder tube. Cyclone separator with low initial cost, simple construction produces low back pressure and reasonably high collection efficiencies with reduced regeneration problems. Cyclone separator is modified by placing a continuous ceramic packed fiber filter placed at the end of the vortex finder tube. In this work, the grade efficiency model of diesel soot particulate emission is proposed considering outer vortex, inner vortex and the continuous ceramic packed fiber filter. Pressure drop model is also proposed considering the effect of the ceramic fiber filter. Proposed model gives reasonably good collection efficiency with permissible pressure drop limit of diesel engine operation. Theoretical approach is predicted for calculating the cut size diameter considering the effect of Cunningham molecular slip correction factor. The result shows good agreements with existing cyclone and DPF flow characteristics.

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

    Science.gov (United States)

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

    1988-01-01

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

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

    Science.gov (United States)

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

    1990-01-01

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

  4. Theoretical and experimental study on the aerodynamic characteristics of a horizontal axis wind turbine

    Energy Technology Data Exchange (ETDEWEB)

    Kishinami, K.; Suzuki, J. [Muroran Institute of Technology (Japan); Taniguchi, H. [Hokkai-Gakuen University, Sapporo (Japan); Ibano, H. [Muroran-Techno-Center, Muroran (Japan); Kazunou, T. [Hokudenn-Kogyo Ltd., Sapporo (Japan); Turuhami, M. [Toshiba Software Ltd., Musashi-dai Hutyu (Japan)

    2005-09-01

    The aerodynamic performance characteristics of a horizontal axis wind turbine (HAWT) were investigated theoretically by an analysis involving a combination of momentum, energy and blade element theory by means of the strip element method, and experimentally by the use of a subscale demonstration model. In this study, two approaches involving combination analysis are made use of, namely, the thrust-torque and the thrust-energy methods. Although both approaches yield identical results, the latter is superior for elucidating the relationship of the kinetic energy of the flows on the blades. Scale experiments are performed with three types of wing aerofoil involving different arrangements with the free stream velocity, U{sub {infinity}}=0.8-4.5 m/s, and for the open type of wind tunnel with an outlet duct diameter of 0.88 m. The experimental and theoretical characteristics of the HAWT using the different three types of the HAWT blades are discussed by reference to the power, torque and thrust coefficients, C{sub p}, C{sub T}, C{sub th}, and the tip speed ratio {lambda} from the point of view of variable pitch control and fixed pitch stall control methods for the output regulation. The aeronautical characteristics predicted by means of the present numerical approaches, for large units involving large power generation at high efficiency, are discussed, and it is clear how to obtain optimized design parameters that play a significant role in the overall performance. (author)

  5. Optimal Pulse Configuration Design for Heart Stimulation. A Theoretical, Numerical and Experimental Study.

    Science.gov (United States)

    Hardy, Neil; Dvir, Hila; Fenton, Flavio

    Existing pacemakers consider the rectangular pulse to be the optimal form of stimulation current. However, other waveforms for the use of pacemakers could save energy while still stimulating the heart. We aim to find the optimal waveform for pacemaker use, and to offer a theoretical explanation for its advantage. Since the pacemaker battery is a charge source, here we probe the stimulation current waveforms with respect to the total charge delivery. In this talk we present theoretical analysis and numerical simulations of myocyte ion-channel currents acting as an additional source of charge that adds to the external stimulating charge for stimulation purposes. Therefore, we find that as the action potential emerges, the external stimulating current can be reduced accordingly exponentially. We then performed experimental studies in rabbit and cat hearts and showed that indeed exponential truncated pulses with less total charge can still induce activation in the heart. From the experiments, we present curves showing the savings in charge as a function of exponential waveform and we calculated that the longevity of the pacemaker battery would be ten times higher for the exponential current compared to the rectangular waveforms. Thanks to Petit Undergraduate Research Scholars Program and NSF# 1413037.

  6. Theoretical and experimental study of isothiazolinone adsorption onto ordered mesoporous silica

    Energy Technology Data Exchange (ETDEWEB)

    Mardones, Lucas E.; Legnoverde, María Soledad [Centro de Investigación y Desarrollo en Ciencias Aplicadas (CINDECA), Facultad de Ciencias Exactas, Universidad Nacional de La Plata − CONICET Calle 47 N°257, B1900AJK La Plata (Argentina); Simonetti, Sandra [Departamento de Física and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahía Blanca (Argentina); Departamentos de Ciencias Básicas e Ingeniería Mecánica, Universidad Tecnológica Nacional, 11 de Abril 461, 8000 Bahía Blanca (Argentina); Basaldella, Elena I., E-mail: ebasaldella@hotmail.com [Centro de Investigación y Desarrollo en Ciencias Aplicadas (CINDECA), Facultad de Ciencias Exactas, Universidad Nacional de La Plata − CONICET Calle 47 N°257, B1900AJK La Plata (Argentina)

    2016-12-15

    Highlights: • The pore size of the silica increase by aging the reaction solution. • The theoretical study confirms that CMIT/MIT is adsorbed on the silica surface. • The adsorption capacities increase when the particle size becomes smaller. - Abstract: Mesoporous silica SBA-15 particles were synthesized in order to evaluate their effectiveness as encapsulating agents for a commercial biocide composed of a mixture of methylisothiazolinone and chloromethylisothiazolinone (MIT/CMIT). Three powdered samples of silica particles having different textural properties, sizes and morphologies were hydrothermally obtained and then characterized by SEM, TEM, SAXS, and nitrogen adsorption–desorption measurements. Adsorption of the biocide on the prepared materials was investigated, and the results showed that adsorption capacities increase as the particle size becomes smaller. Higher biocide amounts were also retained on particles having increased pore size and pore volume. Additionally, a most probable interaction mechanism between MIT/CMIT and SBA-15 is proposed on the basis of molecular modeling calculations. The theoretical approach indicates that two adsorption geometries with comparable minimum levels of strength can be adopted by the biocide: planar adsorption when the biocide molecule rings are adsorbed on the silica surface and vertical adsorption when the O atom of the MIT/CMIT interacts with the H atom of silanols.

  7. Theoretical and experimental studies on in-plane stiffness of integrated container structure

    Directory of Open Access Journals (Sweden)

    Xiaoxiong Zha

    2016-03-01

    Full Text Available This article presents analytical, numerical, and experimental studies on the in-plane stiffness of container buildings. First, based on diaphragm theory, parallel corrugated direction stiffness of corrugated sheet has been deduced, and based on energy method, shear modulus of two elastic principal directions of orthotropic plate has been deduced, and through stiffness conversion method, the stiffness relationship between parallel corrugated direction and vertical corrugated direction has been obtained. Combined with container frame, the container stiffness of loading end and non-loading end, as bottom side beam fixed, has been obtained. Second, through the software Abaqus, full-scale container model has been established. The loading–displacement curve of finite element model has been compared with theoretical analysis and has a good agreement. Third, through 20 and 40 ft container, corresponding experimental verification has been done, and by comparison of container stiffness, the theoretical analysis and finite element simulation have been verified. Finally, based on verified finite element model, parametric analysis of corrugated sheet size, corrugated sheeting cross section, elasticity modulus of top side beam, and every plate action for container stiffness have been given. Research result has made feasible in design and construction of container buildings and can provide some references to corresponding specification preparation.

  8. An experimental, theoretical and event-driven computational study of narrow vibrofluidised granular materials

    Science.gov (United States)

    Thornton, Anthony; Windows-Yule, Kit; Parker, David; Luding, Stefan

    2017-06-01

    We review simulations, experiments and a theoretical treatment of vertically vibrated granular media. The systems considered are confined in narrow quasi-two-dimensional and quasi-one-dimensional (column) geometries, where the vertical extension of the container is much larger than one or both horizontal lengths. The additional geometric constraint present in the column setup frustrates the convection state that is normally observed in wider geometries. We start by showing that the Event Driven (ED) simulation method is able to accurately reproduce the previously experimentally determined phase-diagram for vibrofludised granular materials. We then review two papers that used ED simulations to study narrow quasi-one-dimensional systems revealing a new phenomenon: collective oscillations of the grains with a characteristic frequency that is much lower than the frequency of energy injection. Theoretical work was then undertaken that is able to accurately predict the frequency of such an oscillation and Positron Emission Particle Tracking (PEPT) experiments were undertaken to provide the first experimental evidence of this new phenomenon. Finally, we briefly discuss ongoing work to create an open-source version of this ED via its integration in the existing open-source package MercuryDPM (link ext-link-type="uri" xlink:href="http://MercuryDPM.org">http://MercuryDPM.orglink>); which has many advanced features that are not found in other codes.

  9. Borderline personality and emotional reactivity to theoretical media events: A pilot study.

    Science.gov (United States)

    Sansone, Randy A; Wiederman, Michael W; Hatic, Anna; Flath, Laura

    2010-06-01

    Abstract Objective. The purpose of this study was to determine if patients with borderline personality emotionally react any differently than controls to theoretical media events of different valences. Methods. In this cross-sectional sample of convenience, we examined among 70 primary care patients the relationship between borderline personality disorder, according to two diagnostic measures (the borderline personality scale of the Personality Diagnostic Questionaire-4 and the Self-Harm Inventory), and emotional reactions to three types of theoretical media events - positive, negative, and neutral events. Results. Participants with versus without borderline personality evidenced no emotional differences to the various media events according to the Personality Diagnostic Questionnaire-4. However, according to the Self-Harm Inventory, participants with borderline personality symptomatology were more likely to rate neutral events with greater emotional intensity, but not positive or negative events. Conclusions. These findings suggest that patients with borderline personality may tend to respond more dramatically to ambiguous stimuli, such as neutral environmental events. We discuss the potential implications of these findings.

  10. C-H bond activation by aluminum oxide cluster anions, an experimental and theoretical study.

    Science.gov (United States)

    Tian, Li-Hua; Ma, Tong-Mei; Li, Xiao-Na; He, Sheng-Gui

    2013-08-21

    Aluminum oxide cluster anions are produced by laser ablation and reacted with n-butane in a fast flow reactor. A reflectron time-of-flight mass spectrometer is used to detect the cluster distribution before and after the reactions. Aluminum oxide clusters Al₂O4,6⁻ and Al₃O₇⁻ can react with n-C₄H₁₀ to produce Al₂O4,6H⁻ and Al₃O₇⁻, respectively, while cluster Al₃O₆⁻ reacts with n-C₄H₁₀ to produce both the Al₃O₆H⁻ and Al₃O₆H₂⁻. The theoretical calculations are performed to study the structures and bonding properties of clusters Al₂O4,6⁻ and Al₃O6,7⁻ as well as the reaction mechanism of Al₂O₄⁻ + n-C₄H₁₀. The calculated results show that the mononuclear oxygen-centred radicals (O⁻˙) on Al₂O4,6⁻ and Al₃O₇⁻, and oxygen-centred biradical on Al₃O₆⁻ are the active sites responsible for the observed hydrogen atom abstraction reactivity. Furthermore, mechanism investigation of the O⁻˙ generation in Al₃O₇⁻ upon O₂ molecule adsorption on un-reactive Al₃O₅⁻ is performed by theoretical calculations.

  11. Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation.

    Science.gov (United States)

    Simon, A; Noble, J A; Rouaut, G; Moudens, A; Aupetit, C; Iftner, C; Mascetti, J

    2017-03-22

    In this paper, we report a combined theoretical and experimental study of coronene:water interactions in low temperature argon matrices. The theoretical calculations were performed using the mixed density functional-based tight binding/force field approach. The results are discussed in the light of experimental matrix isolation FTIR spectroscopic data. We show that, in the solid phase, (C24H12)(H2O)n (n ≤ 6) σ-type complexes, i.e. with water molecules coordinated on the edge of coronene, are formed, whereas in the gas phase, π-interaction is preferred. These σ-complexes are characterised by small shifts in water absorption bands and a larger blue shift of the out-of-plane γ(CH) deformation of coronene, with the shift increasing with the number of complexed water molecules. Such σ interaction is expected to favour photochemical reaction between water and coronene at the edges of the coronene molecule, leading to the formation of oxidation products at low temperature, even in the presence of only a few water molecules and at radiation energies below the ionisation potential of coronene.

  12. Platinum adsorption on ceria: A comparative theoretical study of different surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Dongwei, E-mail: dwmachina@126.com [School of Physics, Anyang Normal University, Anyang 455000 (China); Li, Tingxian; Wang, Qinggao; Yang, Gui [School of Physics, Anyang Normal University, Anyang 455000 (China); He, Chaozheng, E-mail: hecz2013@nynu.edu.cn [Physics and Electronic Engineering College, Nanyang Normal University, Nanyang 473061 (China); He, Bingling [College of Physics and Electronic Engineering, Xinxiang University, Xinxiang 453003 (China); Lu, Zhansheng; Yang, Zongxian [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007 (China)

    2017-02-01

    Graphical abstract: A comparative theoretical study on the Pt atom adsorption has been performed on the CeO{sub 2}(111), (110), and (100) surfaces. - Highlights: • A comparative theoretical study on the Pt atom adsorption on the different CeO{sub 2} surfaces has been performed. • The interaction strength of the Pt atom with the different CeO{sub 2} surfaces follows the stability order of these surfaces. • The aggregation trend of the Pt atom on the different CeO{sub 2} surfaces is discussed. • The formal oxidation state of the adsorbed Pt atom is closely related with its coordination number with respect to the O atoms. - Abstract: A comparative study, based on the density functional theory, on the adsorption of single Pt atoms on the CeO{sub 2}(111), (110), and (100) surfaces has been performed. According to the calculated adsorption energies, it is suggested that the deposited Pt atoms on the CeO{sub 2}(111) surface are easy to aggregate and form nanoparticles compared with those on the CeO{sub 2}(110) and (100) surfaces. Further, the interaction strength between Pt and the three CeO{sub 2} surfaces follows the order of (100) > (110) > (111). It is also found that there is a correlation between the formal oxidation state of the adsorbed Pt and its coordination number with respect to O. The Pt atom coordinated by one O atom on the CeO{sub 2} surfaces is only slightly charged and almost neutral, and that coordinately by four O atoms exclusively has the formal oxidation state of Pt{sup 2+}. The possible reasons for these findings have been discussed. And the present theoretical results have been compared with the available experimental reports. It is expected that our studies will give useful insights into the shape-dependent interaction between Pt with CeO{sub 2} nanocrystals and the shape-dependent oxidation state of the deposited Pt.

  13. Activity systems modeling as a theoretical lens for social exchange studies

    Directory of Open Access Journals (Sweden)

    Ernest Jones

    2016-01-01

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

  14. Characterization of electronic structure and physicochemical properties of antiparasitic nifurtimox analogues: A theoretical study

    Science.gov (United States)

    Soriano-Correa, Catalina; Raya, A.; Esquivel, Rodolfo O.

    American trypanosomiasis, also known as Chagas' disease, is caused by Trypanosoma cruzi (T. cruzi). It is well known that trypanosomes, and particularly T. cruzi, are highly sensitive towards oxidative stress, i.e., to compounds than are able to produce free radicals. Generally, nifurtimox (NFX) and benznidazol are most effective in the acute phase of the disease; therefore, nitroheterocycles constitute good models to design other nitrocompounds with specific biological characteristics. Thus, we have performed an ab initio study at the Hartree-Fock and Density Functional Theory levels of theory of several NFX analogues recently synthesized, to characterize them by obtaining their electronic, structural, and physicochemical properties, which might be linked to the observed antichagasic activity. The antitrypanosomal activity scale previously reported for the NFX analogues studied in this work is in good agreement with our theoretical results, from which we can conclude that the activity seems to be related to the reactivity along with the acidity observed for the most active molecules.

  15. Theoretical and experimental studies of combined therapy of tumours with application of ultrasound

    Energy Technology Data Exchange (ETDEWEB)

    Minchenya, V. T.; Stepanenko, D. A.; Bobrovskaya, A. I.; Krutilina, N. I. [Belarussian National Technical University, 65 Nezavisimosti Ave., 220027 Minsk (Belarus); Republican Scientific and Practical Centre of Oncology and Medical Radiology after N.N. Alexandrov, Settlement Lesnoj, Minsk district, Minsk region, 223040 (Belarus)

    2012-05-24

    The article presents novel method of combined therapy of superficial tumours based on excitation of ultrasonic waves in tumour tissues by means of ring-shaped waveguide with subsequent radiotherapy and results of its theoretical and experimental studies. Harmonic analysis of forced flexural vibration of the waveguide using ANSYS software and APDL (ANSYS Parametric Design Language) was implemented for determination of waveguide geometric parameters providing its resonance for the given excitation frequency. The developed finite element model accounts for interaction between the waveguide and tumour tissue as well as initial prestressing of tissue radially compressed by the waveguide. Resonant curves of the waveguide in terms of its thickness and diameter are calculated and presented. Experimental studies were performed in vivo on white rats with inoculated sarcoma M-1 tumours. Treatment was performed using ultrasound with frequency 22-23 kHz and intensity about 2 W/cm{sup 2}. Ultrasonic treatment was proved to be an efficient modifier of radiotherapy.

  16. Interacting sources for high-precision atom interferometry - a theoretical study

    Science.gov (United States)

    Posso Trujillo, Katerine; Ahlers, Holger; Schubert, Christian; Ertmer, Wolfgang; Rasel, Ernst; Gaaloul, Naceur

    2014-05-01

    We theoretically study the possibilities to use binary quantum mixtures as sources for high-precision atom interferometers with interferometry times ranging over several seconds. Such schemes are of timely interest in the context of inertial navigation or fundamental physics laws tests. The mixture expansion dynamics are solved by integrating a set of two coupled Gross-Pitaevskii equations. In order to satisfy the severe requirements of a precise differential interferometer, a common delta-kick cooling stage is applied to the two ensembles simultaneously to induce ultra-slow expansion (~ 50 pk regime). Other systematic effects are analysed and mitigation strategies identified. To illustrate this study, we consider the case of three mixtures of 87Rb/85Rb, 87Rb/39Kand87Rb/41K widely used in atom interferometry measurements. The advantages and drawbacks of every pair are highlighted and discussed. K. Posso-Trujillo. thanks the German Academic Exchange Service - DAAD (research grant No. A/10/74250).

  17. Theoretical Near-IR Spectra for Surface Abundance Studies of Massive Stars

    Science.gov (United States)

    Sonneborn, George; Bouret, J.

    2011-01-01

    We present initial results of a study of abundance and mass loss properties of O-type stars based on theoretical near-IR spectra computed with state-of-the-art stellar atmosphere models. The James Webb Space Telescope (JWST) will be a powerful tool to obtain high signal-to-noise ratio near-IR (1-5 micron) spectra of massive stars in different environments of local galaxies. Our goal is to analyze model near-IR spectra corresponding to those expected from NIRspec on JWST in order to map the wind properties and surface composition across the parameter range of 0 stars and to determine projected rotational velocities. As a massive star evolves, internal coupling, related mixing, and mass loss impact its intrinsic rotation rate. These three parameters form an intricate loop, where enhanced rotation leads to more mixing which in turn changes the mass loss rate, the latter thus affecting the rotation rate. Since the effects of rotation are expected to be much more pronounced at low metallicity, we pay special attention to models for massive stars in the the Small Magellanic Cloud. This galaxy provides a unique opportunity to probe stellar evolution, and the feedback of massive stars on galactic evol.ution in conditions similar to the epoch of maximal star formation. Plain-Language Abstract: We present initial results of a study of abundance and mass loss properties of massive stars based on theoretical near-infrared (1-5 micron) spectra computed with state-of-the-art stellar atmosphere models. This study is to prepare for observations by the James Webb Space Telescope.

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

    Directory of Open Access Journals (Sweden)

    Anderson Tiago Peixoto Gonçalves

    2016-08-01

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

  19. Cake shrinkage during freeze drying: a combined experimental and theoretical study.

    Science.gov (United States)

    Rambhatla, S; Obert, J P; Luthra, S; Bhugra, C; Pikal, Michael J

    2005-01-01

    The aim of this study is to investigate, by experimental studies and theoretical analysis, the phenomenon of cake shrinkage during the lyophilization process and to investigate the effect of shelf temperature during primary drying and secondary drying on the degree of cake shrinkage. Freeze-drying experiments were performed using 5% w/v sucrose where the drying protocols were altered in order to produce differing product temperature profiles. Resistance data during freeze drying were evaluated by the Manometric Temperature Measurement (MTM) method. Theoretical simulation of the freeze-drying process was performed using the Passage Freeze-Drying software. The difference between the glass transition temperature and the product temperature (Tg-T) obtained from the theoretical analysis was calculated and used for correlation with experimental shrinkage data. The Brunauer, Emmeth, Teller (BET) Specific Surface Area (SSA) Analysis was used as a method to quantify the degree of shrinkage. Samples were also analyzed for pore volume by mercury porosimetry. The SSA analysis on the freeze-dried samples showed an increase in SSA when samples were freeze dried at a lower shelf temperature during primary drying and at a slower ramp rate during secondary drying. The trend in surface area values was consistent with that obtained for pore size values. However, differences obtained among the various samples are small and cake diameter measurements showed that there was approximately 17% shrinkage even in the sample freeze dried at temperatures well below the Tg' and Tg. Variations in process and product temperature only accounted for an additional 2%-3% shrinkage. Resistance data obtained at various primary drying shelf temperatures showed a good correlation with surface area. The Tg-T behavior of the freeze-dried samples showed that a slow ramp rate of 0.1 degrees C/min during secondary drying maintains a product well below the Tg at all times and a higher ramp rate gives negative

  20. Experimental and theoretical spectroscopic studies of dye modification in synthetic Maya Blue pigment

    Science.gov (United States)

    Reza, Layra; Manciu, Felicia; Ramirez, Alejandra; Chianelli, Russell

    2009-03-01

    Maya pigments are hybrid organic/inorganic materials with multiple technology applications that possess unprecedented stability with respect to harsh environment conditions. In this investigation, we address the question of how the organic indigo dye modifies as it binds to the inorganic palygorskite clay to form a pigment similar to Maya Blue after a heating treatment is applied. Both infrared and Raman spectroscopic data demonstrate the disappearance of nitrogen-hydrogen (N-H) bonding, as the indigo molecule incorporates into the inorganic palygorskite material. This effect suggests a transformation of the dye from indigo to dehydroindigo. Furthermore, the Raman and infrared absorption results demonstrate partial elimination of the selection rules for the centrosymmetric indigo, which provides further evidence for this conversion. Theoretical spectroscopic studies are also addressed in this investigation to confirm the transformation of the dye into dehydroindigo.

  1. Experimental and theoretical studies on concrete structures with special-shaped shear walls

    Directory of Open Access Journals (Sweden)

    LIU Jianxin

    2014-06-01

    Full Text Available On the basis of concept design and staggered shear panels structure,this paper puts forward a new reinforced concrete high rise biuding structure with special-shaped shear walls and presents an experimental study of the seismic performance of the new special-shaped shear walls structure under low reversed cyclic loading using MTS electro hydraulic servo system.Compared with experimental results,a finite element analysis on this special-shaped shear wall structure,which considers the nonlinearity of concrete structure,is found suitable.It shows that the experimental results fairly confirms to the calculated values,which indicates that this new structure has advantages as good architecture function,big effective space,high overall lateral stiffness,fine ductility,advanced seismic behavior,etc..That is,the close r agreement between the theoretical and experimental results indicates the proposed shear wall structure has wide applications.

  2. Experimental and theoretical studies of perceptible color fading of decorative paints consisting of mixed pigments

    Science.gov (United States)

    Auger, Jean-Claude; McLoughlin, Daragh

    2017-01-01

    We study the color fading of paints films composed of mixtures of white rutile titanium dioxide and yellow arylide pigments dispersed in two polymer binders at different volume concentrations. The samples were exposed to ultraviolet radiations in an accelerated weathering tester during three weeks. The measured patterns in color variations appeared to be independent of the chemistry of the binders. We then developed a theoretical framework, based on the Radiative transfer Equation of light and the One Particle T-Matrix formalism to simulate the color fading process. The loss of color is correlated to the progressive decrease of the original colored pigment volume-filling fraction as the destructive UV radiations penetrate deeper into the films. The calculated patterns of color variations of paints film composed by mixtures of white pigments with yellow Cadmium Sulfate (CdS) and red Cerium Sulfide (Ce2S3) pigments showed the same trend as that seen experimentally.

  3. Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil

    Energy Technology Data Exchange (ETDEWEB)

    Rudyk, Roxana; Ramos, María E.; Checa, María A.; Brandán, Silvia A. [Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471,(4000), San Miguel de Tucumán, Tucum and #x00E1 (Argentina); Chamorro, Eduardo E. [Facultad de Ciencias Exactas, Universidad Andrés Bello, Avda. República 275, 8370146, Santiago (Chile)

    2014-10-06

    In the present work, a comparative study on the structural and vibrational properties of the 5-trifluoromethyluracil (TFMU) derivative with those corresponding to uracil in gas and aqueous solution phases was performed combining the available H{sup 1}-NMR, C{sup 13}-NMR, F{sup 19}-NMR and FTIR spectra with Density Functional Theory (DFT) calculations. Three stable conformers were theoretically determined in both media by using the hybrid B3LYP/6-31G* method. The solvent effects were simulated by means of the self-consistent reaction field (SCRF) method employing the integral equation formalism variant (IEFPCM). Complete assignments of the vibrational spectra in both phases were performed combining the internal coordinates analysis and the DFT calculations with the Scaled Quantum Mechanics Force Field (SQMFF) methodology. The atomic charges, bond orders, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters were calculated for the three conformers of TFMU in gas phase and aqueous solution.

  4. A Theoretical and Empirical Study of Corporate Lobbying in the European Parliament

    Directory of Open Access Journals (Sweden)

    Pieter Bouwen

    2003-12-01

    Full Text Available This paper is an attempt to empirically test a theory of access that investigates the logic behind the apparent ad hoc lobbying behavior of business interests in the European Parliament. The theoretical framework tries to explain the degree of access of different organizational forms of business interest representation (companies, associations and consultants to the European Parliament in terms of a theory of the supply and demand of "access goods". The generated hypotheses are analyzed in an empirical study of the EU financial services sector. On the basis of 14 exploratory and 27 semi-structured interviews the hypotheses are checked in the Committee on Economic and Monetary Affairs of the European Parliament.

  5. A theoretical study of the spheroidal droplet evaporation in forced convection

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jie, E-mail: leejay1986@163.com; Zhang, Jian

    2014-11-07

    In many applications, the shape of a droplet may be assumed to be an oblate spheroid. A theoretical study is conducted on the evaporation of an oblate spheroidal droplet under forced convection conditions. Closed-form analytical expressions of the mass evaporation rate for an oblate spheroid are derived, in the regime of controlled mass-transfer and heat-transfer, respectively. The variation of droplet size during the evaporation process is presented in the regime of shrinking dynamic model. Comparing with the droplets having the same surface area, an increase in the aspect ratio enhances the mass evaporation rate and prolongs the burnout time. - Highlights: • Fully algebraic solutions for the spheroidal droplet evaporation rate is obtained. • We examine the effect of aspect ratio on the droplet evaporation. • We propose a calculation method of Nusselt number for spheroidal droplet.

  6. Propagation predictions and studies using a ray tracing program combined with a theoretical ionospheric model

    Science.gov (United States)

    Lee, M. K.; Nisbet, J. S.

    1975-01-01

    Radio wave propagation predictions are described in which modern comprehensive theoretical ionospheric models are coupled with ray-tracing programs. In the computer code described, a network of electron density and collision frequency parameters along a band about the great circle path is calculated by specifying the transmitter and receiver geographic coordinates, time, the day number, and the 2800-MHz solar flux. The ray paths are calculated on specifying the frequency, mode, range of elevation angles, and range of azimuth angles from the great circle direction. The current program uses a combination of the Penn State MKI E and F region models and the Mitra-Rowe D and E region model. Application of the technique to the prediction of satellite to ground propagation and calculation of oblique incidence propagation paths and absorption are described. The implications of the study to the development of the next generation of ionospheric models are discussed.

  7. Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors

    Directory of Open Access Journals (Sweden)

    Omnia A. A. El-Shamy

    2017-01-01

    Full Text Available The efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR. Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbital EHOMO, the energy of the lowest unoccupied molecular orbital ELUMO, energy gap ΔEg, dipole moment μ, and Mulliken charge on the atom. QSAR approach is applied to elucidate some important parameters as the hydrophobicity (Log P, surface area (S.A, polarization (P, and hydration energy (EHyd.

  8. On the Rotor to Stator Contact Dynamics with Impacts and Friction - Theoretical and Experimental Study

    DEFF Research Database (Denmark)

    Lahriri, Said

    surface of the stator, and thereby traversing the full extent of the clearance. Normal and friction forces are exerted on the rotor at each impact and rubs. These particular forces can sustain the rotor in a persistent backward dry whirl or whip motion. In that case, the friction force plays a significant......The contact between a rotor and its stator can in some cases be considered as a serious malfunction that may lead to catastrophic failure. This major threat arises normally from full annular dry friction backward whirl and whip motion where the rotor runs and rubs at a high frequency on the inner...... role during dry contact since it changes the precession of the rotor motion. This thesis gives a comprehensive experimental and theoretical study on the rotor to stator contact dynamics, under the in uence of dry friction. Different backward full annular dry motions are generated and analyzed...

  9. Theoretical and experimental study of the vibrational excitations in ethane monolayers adsorbed on graphite (0001) surfaces

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Taub, H.

    1987-01-01

    The collective vibrational excitations of two different crystalline monolayer phases of ethane (C2H6) adsorbed on the graphite (0001) surface have been investigated theoretically and experimentally. The monolayer phases studied are the commensurate 7/8 ×4 structure in which the ethane molecules lie...... on their side in a herringbone arrangement and the commensurate 7/8 × 7/8 structure in which the molecules stand on-end with the C–C bond perpendicular to the surface. Semiempirical atom–atom potentials have been used to model the intermolecular and molecule–substrate interactions in calculations...... of the observed vibrational modes. Moreover, they suggest that an important feature of the herringbone phase dynamics is a coupling of the lowest-frequency librational mode to the vibratory mode perpendicular to the surface. Calculations of the phonon dispersion relations, the phonon density of states...

  10. Fluoride Anion Recognition by a Multifunctional Urea Derivative: An Experimental and Theoretical Study

    Directory of Open Access Journals (Sweden)

    Jana Schiller

    2016-05-01

    Full Text Available In this work we demonstrate the ability of a multifaceted N,N′-disubstituted urea to selectively recognize fluoride anion (F− among other halides. This additional function is now added to its already reported organocatalytic and organogelator properties. The signaling mechanism relies on the formation of a charge-transfer (CT complex between the urea-based sensor and F¯ in the ground state with a high association constant as demonstrated by absorption and fluorescence spectroscopy. The nature of the hydrogen bonding interaction between the sensor and F¯ was established by 1H-NMR studies and theoretical calculations. Moreover, the recovery of the sensor was achieved by addition of methanol.

  11. Substitution effect on a hydroxylated chalcone: Conformational, topological and theoretical studies

    Science.gov (United States)

    Custodio, Jean M. F.; Vaz, Wesley F.; de Andrade, Fabiano M.; Camargo, Ademir J.; Oliveira, Guilherme R.; Napolitano, Hamilton B.

    2017-05-01

    The effect of substituents on two hydroxylated chalcones was studied in this work. The first chalcone, with a dimethylamine group (HY-DAC) and the second, with three methoxy groups (HY-TRI) were synthesized and crystallized from ethanol on centrosymmetric space group P21/c. The geometric parameters and supramolecular arrangement for both structures obtained from single crystal X-ray diffraction data were analyzed. The intermolecular interactions were investigated by Hirshfeld surfaces with their respective 2D plot for quantification of each type of contact. Additionally, the observed interactions were characterized by QTAIM analysis, and DFT calculations were applied for theoretical vibrational spectra, localization and quantification of frontier orbitals and potential electrostatic map. The flatness of both structures was affected by the substituents, which led to different monoclinic crystalline packing. The calculated harmonic vibrational frequencies and homo-lumo gap confirmed the stability of the structures, while intermolecular interactions were confirmed by potential electrostatic map and QTAIM analysis.

  12. Theoretical study of molecular structures, vibrational and NMR spectra on azobenzene derivatives

    Science.gov (United States)

    Karakaya, M.; Ucun, F.

    2014-02-01

    In this study, we have calculated the most stable tautomeric forms and their ground state conformers of 2,4-dihydroxyazobenzene and 2,4-dihydroxy-6-methyl-4'-nitroazobenzene molecules. Calculations show that the most preferential tautomeric forms of these molecules are azo form for 2,4-dihydroxyazobenzene and hydrazo form for 2,4-dihydroxy-6-methyl-4'-nitroazobenzene. Vibrational frequencies, 1H and 13C NMR shifts of ground state conformers of stable tautomeric forms of the molecules have been calculated by using density functional theory-B3LYP method with 6-311G(d,p) basis set. All assignments of theoretical frequencies have been performed by potential energy distribution analysis. Calculated spectral results are in a good agreement with the corresponding experimental data.

  13. Theoretical Study on Cyclopeptides as the Nanocarriers for Li+, Na+, K+ and F−, Cl−, Br−

    Directory of Open Access Journals (Sweden)

    Lili Liu

    2015-01-01

    Full Text Available The interaction process between a series of cyclopeptide compounds cyclo(Glyn  (n=4,6,8 and monovalent ions (Li+, Na+, K+, F−, Cl−, and Br− was studied using theoretical calculation. The mechanism of combination between the cyclo(Glyn and ions was discussed through binding energy, Mulliken electron population, and hydrogen bond. It was found that for the same cyclopeptide the binding energy has the order of cyclo(Glyn–Li+ > cyclo(Glyn–Na+ > cyclo(Glyn–K+ and cyclo(Glyn–F− > cyclo(Glyn–Br− > cyclo(Glyn–Cl−. The binding energy manifests the stable complex of cyclo(Glyn and ions can be formed, and the different energy shows the potential use of cyclo(Glyn as nanocarriers for metal ions or the extractant for ions separation.

  14. Recent theoretical studies of slow collisions between plasma impurity ions and H or He atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fritsch, W. [Hahn-Meitner-Institut Berlin GmbH (Germany). Bereich Theoretische Physik; Tawara, H.

    1997-01-01

    We review recent progress in theoretical studies of slow collisions between light plasma impurity ions and atomic hydrogen or helium. We start with a brief overview of theory work that has been done by various groups in the past. We then proceed to discuss work that is published in the last two years. For the systems of Be{sup 2+}-He, Be{sup 4+}-He and C{sup 5+}-He we present yet unpublished work of our own. All of this work broadens our knowledge about systems that are of interest for the fusion community. Some of the new information is found to be at variance with what is known from other sources and hence needs further analysis. (author)

  15. Studies of Credit and Equity Markets with Concepts of Theoretical Physics

    CERN Document Server

    Münnix, Michael C

    2011-01-01

    Financial markets are becoming increasingly complex. The financial crisis of 2008 to 2009 has demonstrated that an improved understanding of the mechanisms embedded in the market is a key requirement for the estimation of financial risk. Recently, concepts of theoretical physics, in particular concepts of complex systems, have proven to be very useful in this regard. Michael C. Münnix analyses the statistical dependencies in financial markets and develops mathematical models using concepts and methods from physics. The author focuses on aspects that played a key role in the emergence of the recent financial crisis: estimation of credit risk, dynamics of statistical dependencies, and correlations on small time-scales. He visualizes the findings for various large-scale empirical studies of market data. The results give novel insights into the mechanisms of financial markets and allow conclusions on how to reduce financial risk significantly.

  16. Fatigue study on the actuation performance of macro fiber composite (MFC): theoretical and experimental approach

    Science.gov (United States)

    Pandey, Akash; Arockiarajan, A.

    2017-03-01

    Macro fiber composite (MFC) is extensively used in vibration control and actuation applications due to its high flexibility and enhanced coupling coefficients. During these applications, MFCs are subjected to the continuous cyclic electrical loading, which may lead to the degradation in its actuation performance. In order to predict the life cycle of MFCs, an experimental setup has been devised and experiments are performed under cyclic loading condition. Efforts involved in the experiments are huge in terms of time and cost. Hence, an attempt has been made to develop a theoretical model to predict the fatigue behavior of MFCs. A nonlinear finite element method has been formulated based on Kirchhoff plate theory wherein the fatigue failure criterion based on strain energy is embedded. Simulated results based on the proposed model is compared with experimental observation and are in good agreement with each other. Variation in the life cycle of MFCs are also studied for different operating temperatures as well as structural/geometric configurations.

  17. Theoretical study of the porosity effects on the shock response of graphitic materials

    Directory of Open Access Journals (Sweden)

    Pineau Nicolas

    2015-01-01

    Full Text Available In this paper we present a theoretical study of the shock compression of porous graphite by means of combined Monte Carlo and molecular dynamics simulations using the LCBOPII potential. The results show that the Hugoniostat methods can be used with “pole” properties calculated from porous models to reproduce the experimental Hugoniot of pure graphite and diamond with good accuracy. The computed shock temperatures show a sharp increase for weak shocks which we analyze as the heating associated with the closure of the initial porosity. After this initial phase, the temperature increases with shock intensity at a rate comparable to monocrystalline graphite and diamond. These simulations data can be exploited in view to build a full equation of state for use in hydrodynamic simulations.

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

    KAUST Repository

    Giri, Binod

    2016-06-24

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

  19. Theoretical and empirical issues in the study of implicit and explicit second-language learning : introduction

    NARCIS (Netherlands)

    Hulstijn, J.H.

    2005-01-01

    There are good theoretical and educational reasons to place matters of implicit and explicit learning high on the agenda for SLA research. As for theoretical motivations, perhaps the most central issue in SLA theory construction in need of explanation is the differential success in one's first

  20. A theoretical study on the reaction of diazocompounds with C{sub 70} fullerene

    Energy Technology Data Exchange (ETDEWEB)

    Rostami, Zahra, E-mail: zahrarostami.pnu@gmail.com [Department of Chemistry, Payame Noor University (PNU), P. O. Box, 19395-3697 Tehran (Iran, Islamic Republic of); Hosseini, Javad [Department of Chemistry, Tuyserkan Branch, Islamic Azad University, Tuyserkan (Iran, Islamic Republic of); Panahyab, Ataollah [Young Researchers and Elites Club, Central Tehran Branch, Islamic Azad University, Tahran (Iran, Islamic Republic of)

    2017-02-01

    Highlights: • Functionalization of a C{sub 70} with diazocompounds was studied by DFT. • Stability [5,6]-fulleroids shows the same trend to that observed experimentally. • The reaction energy is in the range of −23.3 to −37.7 kcal/mol. • Orbital analysis explains the experimentally observed UV–vis spectrums. • Theoretical {sup 1}H NMR results are in excellent agreement with the experimental. - Abstract: Using density functional theory calculations, we investigated the chemical functionalization of a C{sub 70} fullerene with diazocompounds which has been reported experimentally. The results indicate that the [5,6]-bond of the apex of C{sub 70} is more reactive than the equatorial bonds toward the cycloaddition of the diazocompounds. The energetic stability of phenyl C{sub 71} butyric acid methyl ester (PCBM)-type [5,6]-fulleroids (products) shows the same trend (1 > 2 > 3 > 4) to that observed experimentally. The reaction energy for different isomers of [5,6]-fulleroids is in the range of −23.3 to −37.7 kcal/mol. Our frontier molecular orbital analysis explains the experimentally observed UV–vis spectrums and confirmed the formation of [5,6]-fulleroids rather than [6,6]-methanofullerenes. The electron–hole pair binding energy for C{sub 70} is calculated to be about 0.6 to 0.9 eV. Theoretical {sup 1}H-nuclear magnetic resonance (NMR), in good agreement with the corresponding experimental data, was used to more investigate the structure of the most stable complex.

  1. Pathways in coal thermolysis: a theoretical and experimental study with model compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ekpenyong, I.A.; Virk, P.S.

    1982-01-01

    Fundamental aspects of coal thermolysis were investigated, including how the chemical structures of aromatics, hydroaromatics, and alcohols affect their reactivities as hydrogen donors and acceptors in coal processing. The susceptibilities of substructural entities in coals to fragmentation via a number of thermal pericyclic and free radical mechanisms were probed, as were the factors governing relative reactivities within series of such coal model compounds. The theoretical part of the work applied perturbation molecular orbital (PMO) and frontier orbital theories, in conjunction with ..pi..- and pseudo-..pi.. MO's, to the study of model compound reactivity. This enabled prediction of reactivity patterns of H-donors, H-acceptors and coal-like structures as functions of their ..pi..- and sigma-bond configurations, including heteroatomic effects. Experimentally, the liquid phase reactions of the coal model compound PhOCH/sub 2/Ph (Benzyl phenyl ether, BPE) were detailed for the first time in each of four hydronaphthalene H-donor solvents in the temperature range 220/sup 0/ to 300/sup 0/C. The thermolysis of BPE exhibited a pronounced dependence on solvent structure, both with respect to product selectivities and reaction kinetics. BPE thermolysis pathways were delineated as involving (a) rearrangement, leading to isomerization, (b) hydrogenations, leading ultimately to PhOH and PhCH/sub 3/ products, and (c) addition reactions, engendering heavy products. Pathways (b) and (c) are competitive and, in each, self-reactions of BPE-derivatives vie against reactions between these and the donor solvent. Of the detailed free radical and pericyclic reaction mechanisms postulated, the latter rationalized many more facets of the BPE results than the former. The theoretical and experimental results were appraised against previous coal thermolysis literature.

  2. An experimental and theoretical study of decentralized gas fired liquid heating

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, Rolf

    1996-12-01

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

  3. Theoretical Studies of Non-Newtonian and Newtonian Fluid Flowthrough Porous Media

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yu -Shu [Univ. of California, Berkeley, CA (United States)

    1990-02-01

    A comprehensive theoretical study has been carried out on the flow behavior of both single and multiple phase non-Newtonian fluids in porous media. This work is divided into three parts: (1) development of numerical and analytical solutions; (2) theoretical studies of transient flow of non-Newtonian fluids in porous media; and (3) applications of well test analysis and displacement efficiency evaluation to field problems. A fully implicit, integral finite difference model has been developed for simulation of non-Newtonian and Newtonian fluid flow through porous media. Several commonly-used rheological models of power-law and Bingham plastic non-Newtonian fluids have been incorporated in the simulator. A Buckley-Leverett type analytical solution for one-dimensional, immiscible displacement involving non-Newtonian fluids in porous media has been developed. Based on this solution, a graphic approach for evaluating non-Newtonian displacement efficiency has been developed. The Buckley-Leverett-Welge theory is extended to flow problems with non-Newtonian fluids. An integral method is also presented for the study of transient flow of Bingham fluids in porous media. In addition, two well test analysis methods have been developed for analyzing pressure transient tests of power-law and Bingham fluids, respectively. Applications are included to demonstrate this new technology. The physical mechanisms involved in immiscible displacement with non-Newtonian fluids in porous media have been studied using the Buckley-Leverett type analytical solution. The results show that this kind of displacement is a complicated process and is determined by the rheological properties of the non-Newtonian fluids and the flow conditions, in addition to relative permeability data. In another study, an idealized fracture model has been used to obtain some insights into the flow of a power-law fluid in a double-porosity medium. For flow at a constant rate, non-Newtonian flow behavior in a fractured

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

    Directory of Open Access Journals (Sweden)

    Phillips CJ

    2015-03-01

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

  5. Atom substitution effects of [XF6]- in ionic liquids. 2. Theoretical study.

    Science.gov (United States)

    Ishida, Tateki; Nishikawa, Keiko; Shirota, Hideaki

    2009-07-23

    Following the preceding spectroscopic study, we further investigate atomic mass effects of [XF6]- in 1-butyl-3-methylimidazolium cation ([BMIm]+) based ionic liquids (ILs) on dynamical natures by a computational approach in this study. We carry out the molecular dynamics simulations for 1-butyl-3-methylimidazolium cation based ILs ([BMIm][PF6], [BMIm][AsF6], and [BMIm][SbF6]) with the development of the force fields of [AsF6]- and [SbF6]- by an ab initio calculation. We have calculated density of state (DOS) and velocity autocorrelation function (VACF) profiles, polarizability time correlation function (TCF) and Kerr spectra, intermediate scattering functions, and dynamical structure factors. The decomposition analysis has been also carried out to understand the ion species and types of motion. From these computational studies, we find that the contribution of the reorientation of cations and anions mainly governs the Kerr spectrum profile in all three ILs, while the contribution of the collision-induced and cross terms, which are related to translational motions including coupling with librational motion, is not large at higher frequencies than 50 cm(-1). It is suggested that, with the atom substitution effects of anion units on interionic interactions, many properties in ILs are controllable. In addition, it is emphasized in this study that atomic mass effects in ILs are accessible through a complementary approach of both experimental and theoretical approaches.

  6. Theoretical studies on stability and feasibility of 0.34 THz EIK

    Science.gov (United States)

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

    2017-05-01

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

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

    Science.gov (United States)

    Li, Zhengwei; Meng, Xianhong; Xiao, Jianliang

    2017-09-01

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

  8. A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene

    Science.gov (United States)

    Palmer, Michael H.; Hoffmann, Søren Vrønning; Jones, Nykola C.; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare; Peterson, Kirk A.; Baiardi, Alberto; Zhang, Teng; Biczysko, Malgorzata

    2017-05-01

    A new ultraviolet (UV) and vacuum ultraviolet (VUV) spectrum for iodopentafluorobenzene (C6F5I) using synchrotron radiation is reported. The measurements have been combined with those from a recent high-resolution photoelectron spectroscopic study. A major theoretical study, which includes both Franck-Condon (FC) and Herzberg-Teller (HT) analyses, leads to conclusions, which are compatible with both experimental studies. Our observation that the VUV multiplet at 7.926 eV in the VUV spectrum is a Rydberg state rather than a valence state leads to a fundamental reassignment of the VUV Rydberg spectrum over previous studies and removes an anomaly where some previously assigned Rydberg states were to optically forbidden states. Adiabatic excitation energies (AEEs) were determined from equations-of-motion coupled cluster with singles and doubles excitation; these were combined with time dependent density functional theoretical methods. Frequencies from these two methods are very similar, and this enabled the evaluation of both FC and HT contributions in the lower valence states. Multi-reference multi-root configuration interaction gave a satisfactory account of the principal UV+VUV spectral profile of C6F5I, with vertical band positions and intensities. The UV spectral onset consists of two very weak transitions assigned to 11B1 (πσ*) and 11B2 (σσ*) symmetries. The lowest unoccupied molecular orbital of a σ*(a1) symmetry has a significant C-I* antibonding character. This results in considerable lengthening of the C-I bond for both these excited states. The vibrational intensity of the lowest 11B1 state is dominated by HT contributions; the 11B2 state contains both HT and FC contributions; the third band, which contains three states, two ππ*(11A1, 21B2) and one πσ*(21B1), is dominated by FC contributions in the 1A1 state. In this 1A1 state, and the spectrally dominant bands near 6.7 (1A1) and 7.3 eV (1A1 + 1B2), the C-I bond length is in the normal range, and FC

  9. Collisions of energetic particles with atoms, molecules & solids: A theoretical study

    Science.gov (United States)

    Quashie, Edwin Exam

    The detailed knowledge of the accurate ion-solid interaction is at the heart of many technological applications such as nuclear safety, applied material science, medical physics and fusion and fission applications. Its accurate evaluation poses an enormous challenge due to the need of incorporating electronic structure, bound states, size effects, basis sets, and the quantum classical aspects of the problem. Most recent approaches relying on the fitting to experimental data or phenomenological model, fail to describe the ion-solid interaction properly (see [S. N. Markin, D. Primetzhofer, M. Spitz, and P. Bauer, Phys. Rev. B 80 (2009)]) for slow ions. A general Time-Dependent Density Functional Theory (TDDFT) is used in this thesis to evaluate electron-dynamics easily. For the first time a unified theory is proposed to describe the ion-solid interaction accurately over several orders of magnitude in the ion velocities, unveiling different regimes that before were only partially seen by separate experiments and rarely by any level of existing theory. We identified an electronic stopping which in the band-regime produces a quantum friction that is nonlinear with a power-law with an exponent ˜1.5. At low velocity this nonlinear effect will provide a new impetus for experimental investigations and an improve microscopic models of electron-ion dissipative dynamics. Our study will potentially impact both the experimental and theoretical research in condensed matter. We have applied our developed theory to study stopping of H+ in Cu. The target Cu comprises complicated band structure and this system will help to understand radiation of matter, both in its experimental understanding and also in the modeling of the process, for example in the context of damped molecular dynamics for the simulation of radiation cascades. At this present stage in the field of ion-solid interactions and quantum dissipative dynamics, our findings remain very significant. The same techniques are

  10. A game-theoretic framework to study the influence of globalisation on social norms of co-operation

    OpenAIRE

    Grimalda, Gianluca

    2004-01-01

    A game-theoretic framework is developed to study the evolution of social norms in a society. The two main theoretical assumptions underpinning the model are, first, that agents have some kind of “social” preferences, in addition to standard “self-interested” preferences. Second, individuals modify their behaviour over time in accordance to the “imitation of the most successful agent” paradigm. A stylised model of social interactions is developed, along with concepts of static and dynamic equi...

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

    Science.gov (United States)

    Abo Dena, Ahmed S; Abdel Gaber, Sara A

    2017-06-15

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

  12. RETAIL STORE IMAGE: A COMPARISON AMONG THEORETICAL AND EMPIRICAL DIMENSIONS IN A BRAZILIAN STUDY

    Directory of Open Access Journals (Sweden)

    Janaina de Moura Engracia Giraldi

    2008-01-01

    Full Text Available The retail store can be the key success factor, the competitive advantage of a retail company. An important element to the retail strategy is the store image; the total sum of customers’ perceptions about a store. The present paper compares the theoretical and empirical dimensions of retail store’s image in a Brazilian study. The type of research used was the quantitative study, and the data collected was analyzed by use of the factor analysis technique, in order to identify the underlying factors to retail store image. In conclusion, it was observed that the form by which the respondents evaluate the image of a specific supermarket in Brazil is simpler than what was foreseen by theory, with nine factors representing the following store image dimensions: quality,price, after sales service, advertising, clientele, assortment, convenience, atmosphere and services. An important practical contribution of the present study refers to the development of a simpler scale, that can be used by retailers in a viable form to obtain data on their perceived image.

  13. Reactions of OH with butene isomers: measurements of the overall rates and a theoretical study.

    Science.gov (United States)

    Vasu, Subith S; Huynh, Lam K; Davidson, David F; Hanson, Ronald K; Golden, David M

    2011-03-31

    Reactions of hydroxyl (OH) radicals with 1-butene (k(1)), trans-2-butene (k(2)), and cis-2-butene (k(3)) were studied behind reflected shock waves over the temperature range 880-1341 K and at pressures near 2.2 atm. OH radicals were produced by shock-heating tert-butyl hydroperoxide, (CH(3))(3)-CO-OH, and monitored by narrow-line width ring dye laser absorption of the well-characterized R(1)(5) line of the OH A-X (0, 0) band near 306.7 nm. OH time histories were modeled using a comprehensive C(5) oxidation mechanism, and rate constants for the reaction of OH with butene isomers were extracted by matching modeled and measured OH concentration time histories. We present the first high-temperature measurement of OH + cis-2-butene and extend the temperature range of the only previous high-temperature study for both 1-butene and trans-2-butene. With the potential energy surface calculated using CCSD(T)/6-311++G(d,p)//QCISD/6-31G(d), the rate constants and branching fractions for the H-abstraction channels of the reaction of OH with 1-butene were calculated in the temperature range 300-1500 K. Corrections for variational and tunneling effects as well as hindered-rotation treatments were included. The calculations are in good agreement with current and previous experimental data and with a recent theoretical study.

  14. A combined theoretical and experimental study of phenol-(acetylene)n (n ≤ 7) clusters

    Science.gov (United States)

    Singh, Gurmeet; Nandi, Apurba; Gadre, Shridhar R.; Chiba, Takashi; Fujii, Asuka

    2017-04-01

    Structures and vibrational spectra of phenol-(acetylene)n (Ph(Ac)n) clusters are studied by a combination of theoretical calculations and infrared (IR) spectroscopy. The molecular electrostatic potential features are utilized for generating trial geometries of the medium-sized Ph(Ac)n (n = 1, 2, 4, 6, and 7) clusters. These initial geometries are subjected to geometry optimization within the second-order Møller-Plesset (MP2) theory, employing correlation consistent aug-cc-pVDZ (aVDZ) basis set. Minimal nature of the reported structures is confirmed by doing vibrational frequency run at MP2/aVDZ level of theory using full calculations for n = 1 and 2 and employing grafting based molecular tailoring approach for the n = 4, 6, and 7. Several isomers for n ≥ 4 are found to lie in an energy window of 1 kcal mol-1 of each other. Considering the formidability of MP2 level investigation for the large number of isomers for n = 6 and 7, B97-D level theory is used for studying their energetics and IR spectra. It is seen that the number of energetically close isomers increases with increasing n. Moderately size-selected IR spectra of Ph(Ac)n (n = 4 and 7), prepared by a supersonic jet expansion, are measured for the acetylenic C-H and phenolic O-H stretch regions by infrared-ultraviolet (IR-UV) double resonance spectroscopy combined with time-of-flight mass spectrometry. Asymmetric line shape of the C-H stretch band and remarkable line broadening and weakening of the O-H stretch band are noteworthy features of the observed spectra. These findings of the experimental spectra are explained by the theoretical studies. The averaging of the vibrational spectrum of low-lying isomers of the Ph(Ac)n clusters lying in a narrow energy range is found to be responsible for the broadening and weakening of the O-H band.

  15. A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions

    Science.gov (United States)

    Wimmer, Michael

    This thesis is devoted to the theoretical and computational study of electron transport in molecular junctions where one or more hydrogen bonds are involved in the process. While electron transport through covalent bonds has been extensively studied, in recent work the focus has been shifted towards hydrogen-bonded systems due to their ubiquitous presence in biological systems and their potential in forming nano-junctions between molecular electronic devices and biological systems. This analysis allows us to significantly expand our comprehension of the experimentally observed result that the inclusion of hydrogen bonding in a molecular junction significantly impacts its transport properties, a fact that has important implications for our understanding of transport through DNA, and nano-biological interfaces in general. In part of this work I have explored the implications of quasiresonant transport in short chains of weakly-bonded molecular junctions involving hydrogen bonds. I used theoretical and computational analysis to interpret recent experiments and explain the role of Fano resonances in the transmission properties of the junction. In a different direction, I have undertaken the study of the transversal conduction through nucleotide chains that involve a variable number of different hydrogen bonds, e.g. NH˙˙˙O, OH˙˙˙O, and NH˙˙˙N, which are the three most prevalent hydrogen bonds in biological systems and organic electronics. My effort here has focused on the analysis of electronic descriptors that allow a simplified conceptual and computational understanding of transport properties. Specifically, I have expanded our previous work where the molecular polarizability was used as a conductance descriptor to include the possibility of atomic and bond partitions of the molecular polarizability. This is important because it affords an alternative molecular description of conductance that is not based on the conventional view of molecular orbitals as

  16. Theoretical study of the AlO blue-green (B2Sigma + - X2Sigma +) band system

    Science.gov (United States)

    Partridge, H.; Langhoff, S. R.; Lengsfield, B. H., III; Liu, B.

    1983-01-01

    Two independent, extensive theoretical calculations are reported for the relative band strengths of the AlO (B2Sigma + - X2Sigma +) blue-green system and for the radiative lifetimes of the lowest few vibrational levels of the B2Sigma(+) state. The theoretical lifetimes, which include a small (less than -.5 percent) contribution from bound-bound transitions into the A2Pi state, are in excellent agreement with laser fluorescence studies. The theoretical lifetimes increase monotonically and very slowly with increasing vibrational quantum number. The relative band strengths for the blue-green system derived from the two theoretical calculations are in excellent agreement, but differ systematically from the relative band strengths of Linton and Nicholls (1969). The present results suggest that their self-absorption corrections are not large enough, resulting in relative intensities that are too large, especially for the weak bands with r centroids less than 1.5 A.

  17. Structural and theoretical study of six dinuclear Co(II), Ni(II), Cu(II ...

    African Journals Online (AJOL)

    2,1-diyl)dibenzenesulfonic acid (PDHPDDDBSA) have been synthesised and characterized by elemental, analytical, conductivity measurement, magnetic moments, spectral, thermal, X-ray diffraction (powder pattern) and theoretical methods.

  18. On gel electrophoresis of dielectric charged particles with hydrophobic surface: A combined theoretical and numerical study.

    Science.gov (United States)

    Majee, Partha Sarathi; Bhattacharyya, Somnath; Gopmandal, Partha Pratim; Ohshima, Hiroyuki

    2017-09-21

    A theoretical study on the gel electrophoresis of a charged particle incorporating the effects of dielectric polarization and surface hydrophobicity at the particle-liquid interface is made. A simplified model based on the weak applied field and low charge density assumption is also presented and compared with the full numerical model for a nonpolarizable particle to elucidate the nonlinear effects such as double layer polarization and relaxation as well as surface conduction. The main motivation of this study is to analyze the electrophoresis of the surface functionalized nanoparticle with tunable hydrophobicity or charged fluid drop in gel medium by considering the electrokinetic effects and hydrodynamic interactions between the particle and the gel medium. An effective medium approach, in which the transport in the electrolyte-saturated hydrogel medium is governed by the Brinkman equation, is adopted in the present analysis. The governing electrokinetic equations based on the conservation principles are solved numerically. The Navier-slip boundary condition along with the continuity condition of dielectric displacement are imposed on the surface of the hydrophobic polarizable particle. The impact of the slip length on the electrophoresis is profound for a thinner Debye layer, however, surface conduction effect also becomes significant for a hydrophobic particle. Impact of hydrophobicity and relaxation effects are higher for a larger particle. Dielectric polarization creates a reduction in its electrophoretic propulsion and has negligible impact at the thinner Debye length as well as lower gel screening length. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Crystalline and Spectroscopic Experimental Study of the Dinitromesithylen (DNM) Compared with the Theoretical Results

    Science.gov (United States)

    Brihi, O.; Medjroubi, M. L.; Hamdouni, N.; Meinnel, J.; Boucekkine, A.; Boudjada, A.

    The aim by our group is to understand the behaviour of the grouping methyl starting from the study of molecules having a great symmetry. In this part of work, it is had the crystalline structure of the dinitromesitylen (DNM) who is solved starting from the diffraction of x-rays starting from a monocrystal at the ambient temperature. Parallel to the experimental study, we undertook theoretical calculations conformation of the insulated molecule of DNM by using the methods of the DFT (Density Functional Theory).Calculations of optimization of the molecular conformation of the DNM by using the chain of program GAUSSIAN03 and functional MPW1PW91, B3LYP level with the 6-311G and LANL2DZ bases gave a conformation Cs with results very close to the experiment for the lengths and the angles of bond. The computation results obtained starting from the base set (6-311G) and functional MPW1PW91 give for the conformation of Dinitromesitylen (DNM) a good agreement of about a 1.9% for the lengths of bond and 1.2% for the angles of bond compared with the results of the diffraction of x-rays. Calculations of Raman and infra-red spectroscopy undertaken starting from the results of optimization by using same functional MPW1PW91 and B3LYP and the sets of bases 6-311G LanL2DZ led to the values of frequencies very close to the experimental results.

  20. A theoretical and experimental study of the thermal degradation of biomass

    Energy Technology Data Exchange (ETDEWEB)

    Groenli, Morten G.

    1996-12-31

    This thesis relates to the thermal degradation of biomass covering a theoretical and experimental study in two parts. In the first part, there is presented an experimental and modeling work on the pyrolysis of biomass under regimes controlled by chemical kinetics, and the second part presents an experimental and modeling work on the pyrolysis of biomass under regimes controlled by heat and mass transfer. Five different celluloses, and hemicellulose and lignin isolated from birch and spruce have been studied by thermogravimetry. The thermo grams of wood species revealed different weight loss characteristics which can be attributed to their different chemical composition. The kinetic analysis gave activation energies between 210 and 280 kJ/mole for all the celluloses, and a model of independent parallel reactions was successfully used to describe the thermal degradation. In the second part of the thesis there is presented experimental and modeling work on the pyrolysis of biomass under regimes controlled by heat and mass transfer. The effect of heating conditions on the product yields distribution and reacted fraction was investigated. The experiments show that heat flux alters the pyrolysis products as well as the intra particle temperatures to the greatest extent. A comprehensive mathematical model which can simulate drying and pyrolysis of moist wood is presented. The simulation of thermal degradation and heat transport processes agreed well with experimental results. 198 refs., 139 figs., 68 abs.

  1. Forth-back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: a theoretical study.

    Science.gov (United States)

    Navamani, K; Senthilkumar, K

    2015-07-21

    Electronic structure calculations were performed to investigate the charge transport properties of hexathienocoronene (HTC) based molecules. The effective displacement of the charge carrier along the π-orbital of nearby molecules is calculated by monitoring the forth and back oscillations of the charge carrier through kinetic Monte Carlo simulation. The charge transport parameters such as charge transfer rate, mobility, hopping conductivity, localized charge density, time average effective mass and degeneracy pressure are calculated and used to study the charge transport mechanism in the studied molecules. The existence of degeneracy levels facilitates the charge transfer and is analyzed through degeneracy pressure. Theoretical results show that the site energy difference in the dynamically disordered system controls the forth-back oscillation of charge carrier and facilitates the unidirectional charge transport mechanism along the sequential localized sites. The ethyl substituted HTC has good hole and electron hopping conductivity of 415 and 894 S cm(-1), respectively, whereas unsubstituted HTC has the small hole mobility of 0.06 cm(2) V(-1) s(-1) which is due to large average effective mass of 1.42 × 10(-28) kg.

  2. Theoretical study on the photocatalytic properties of graphene oxide with single Au atom adsorption

    Science.gov (United States)

    Ju, Lin; Dai, Ying; Wei, Wei; Li, Mengmeng; Jin, Cui; Huang, Baibiao

    2018-03-01

    The photocatalytic properties of graphene oxide (GO) with single Au atom adsorption are studied via the first-principles calculations based on the density functional theory. The present study addresses the origin of enhancement in photocatalytic efficiency of GO derived from single Au atom depositing. Compared with the clean one, the work function of the single Au atom adsorbed GO is lowered due to the charge transfer from Au to GO, indicating enhanced surface activity. The Au atom plays as an electron trapping center and a mediating role in charge transfer from photon excited GO to target species. The photogenerated electron-hole pairs can be separated effectively. For the GO configuration with atomic Au dispersion, there are some states introduced in the band gap, which are predominantly composed of Au 6s states. Through the in-gap state, the photo-generated electron transfer from the valence band of clean GO to the conductive band more easily. In addition, the reduction of the gap in the system is also presented in the current work, which indicates that the single Au atom adsorption improves light absorption for the GO based photocatalyst. These theoretical results are valuable for the future applications of GO materials as photocatalyst for water splitting.

  3. Theoretical study of the parity and time reversal violating interaction in solids

    CERN Document Server

    Skripnikov, L V

    2013-01-01

    A new theoretical approach to study the properties in solids, which are sensitive to a change of densities of the valence electrons in atomic cores (hyperfine structure constants, parameters of space parity (P) and time reversal (T) violation interaction, etc.) is proposed and implemented. It uses the two-step concept of calculation of such properties which was implemented earlier for the case of molecules [Progr.\\ Theor.\\ Chem.\\ Phys. B 15, 253 (2006)]. The approach is applied to evaluate the parameter $X$ describing electronic density gradient on the Pb nucleus that is required to interpret the proposed experiment on PbTiO$_3$ crystal [PRA, 72, 034501 (2005)] to search for the Schiff moment of the $^{207}$Pb nucleus because of its high sensitivity to the corresponding P,T-violating interactions. For comparison the $X$ parameter has also been calculated on the Pb nucleus for the $^1\\Sigma^+$ state of $^{207}$PbO molecule using the same density functionals as those utilized in PbTiO$_3$ studies. The relativis...

  4. Theoretical Study of Wood Microwave Pretreatment in Rectangular Cavity for Fabricating Wood-Based Nanocomposites

    Directory of Open Access Journals (Sweden)

    Yongfeng Luo

    2014-01-01

    Full Text Available Modifying wood by high intensive microwave pretreatment method is widely researched for the fabrication of wood-based nanocomposites, but the temperature uniformity and energy efficiency of microwave pretreatment have not reached the ideal state. In this study, the pretreated wood in rectangular cavity by high intensive microwave is theoretically studied by the finite element method based on the Maxwell electromagnetic field equations and the heat and mass transfer theory. The results show that the temperature uniformity and energy efficiency are related to the microwave feeding modes. Compared with the single-port and the two-port feeding mode, the four-port feeding mode is the best case on temperature uniformity and energy efficiency. The optimized parameters of cavity to pretreatment wood are achieved, which are that the height of cavities is between 0.08 m and 0.11 m in the four-port feeding mode when the thickness of wood is 0.06 m.

  5. Theoretical studies of carbon-based nanostructured materials with applications in hydrogen storage

    Energy Technology Data Exchange (ETDEWEB)

    Kuc, Agnieszka

    2008-07-01

    The main goal of this work is to search for new stable porous carbon-based materials, which have the ability to accommodate and store hydrogen gas. Theoretical and experimental studies suggest a close relation between the nano-scale structure of the material and its storage capacity. In order to design materials with a high storage capacity, a compromise between the size and the shape of the nanopores must be considered. Therefore, a number of different carbon-based materials have been investigated: carbon foams, dislocated graphite, graphite intercalated by C60 molecules, and metal-organic frameworks. The structures of interest include experimentally well-known as well as hypothetical systems. The studies were focused on the determination of important properties and special features, which may result in high storage capacities. Although the variety of possible pure carbon structures and metal-organic frameworks is almost infinite, the materials described in this work possess the main structural characteristics, which are important for gas storage. (orig.)

  6. 50 GHz active-LC CMOS oscillator: Theoretical study and experimental proofs

    Science.gov (United States)

    Pepe, Domenico; Chlis, Ilias; Zito, Domenico

    2017-09-01

    A 50 GHz cross-coupled differential-pair oscillator with a high-Q active inductor in the LC tank has been designed and fabricated in 65 nm bulk complementary metal-oxide semiconductor (CMOS) technology. The principle of operation is explained and a complete theoretical study is carried out. The analytical expressions for the open loop transfer function, oscillation frequency, start-up condition, tank impedance, and phase noise are derived. The results of the analytical study are compared with those obtained by SpectreRF simulations in the Cadence design environment. Measurement results of the stand-alone mm-wave active inductor show an equivalent inductance of 133 pH with a quality factor exceeding 400 at 50 GHz, demonstrating experimentally the implementation of high-Q active inductors operating at the millimeter waves in CMOS technology. The measurement results of the oscillator show a phase noise of -85 dBc/Hz at 1 MHz frequency offset from the carrier when the active inductor is switched off and -91 dBc/Hz when it is switched on, leading to a phased noise reduction of 6 dB.

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

    Directory of Open Access Journals (Sweden)

    Kamran Ghasemzadeh

    2017-04-01

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

  8. Theoretical and experimental study of foaming process with chain extended recycled PET

    Directory of Open Access Journals (Sweden)

    2009-02-01

    Full Text Available The theoretical and experimental study of a thermoplastic polymer foaming process is presented. Industrial scraps of PET were used for the production of foamed sheets. The process was performed by making use of a chemical blowing agent (CBA in the extrusion process. Due to the low intrinsic viscosity of the recycled PET, a chain extender was also used in order to increase the molecular weight of the polymer matrix. Pyromellitic dianhydride (PMDA and Hydrocerol CT 534 were chosen as chain extender and CBA, respectively. The reactive extrusion and foaming were performed in a two step process. Rheological characterization was carried out on PET samples previously treated with PMDA, as well as the morphological study was performed to define the cellular structure of the foams produced. Moreover, in order to predict the morphology of the foam, a non isothermal model was developed by taking into account both mass transfer phenomenon and viscous forces effect. Model results were compared with experimental data obtained analyzing the foamed samples. The model was validated in relation to working conditions, chemical blowing agent percentage and initial rheological properties of recycled polymer. A pretty good agreement between experimental and calculated data was achieved.

  9. SOCIO-ECONOMICALLY MARGINALIZED (MIGRANT FARMWORKERS IN MEXICO: THEORETICAL APPROACHES TO THEM STUDY

    Directory of Open Access Journals (Sweden)

    Elena Anatolievna ZHIZHKO

    2016-02-01

    Full Text Available This article is the result of scientific-sociological research, which was consisted in identify the main characteristics of the theory of marginality as a theoretical foundation for the study of migrant farmworkers. The author found that the study of migrant farm workers being socio-economically marginalized should be conducted from the positions of the theory of marginality, because this group of people has all the traits of marginalized: feeling “useless” in the new postindustrial society, present apathy, resistance, frustration, impotence, staff neglect and fatalism, absence of excellence spirit, accepting conformity with what little they have without trying to project towards a brighter future, formation of new identities and struggle. The theory of marginality analyzes not only the economic and social condition of the marginal people, but also their psychological state, that determines the first two: the marginalized internalize their exclusion and depend on it insomuch that cannot live without it, lose the orientation and even the very meaning of life.

  10. Thermal protection of reinforced concrete columns strengthened by GFRP laminates (experimental and theoretical study

    Directory of Open Access Journals (Sweden)

    Hossam Z. El-Karmoty

    2012-08-01

    Full Text Available Fiber reinforced polymer (FRP has been used over the last decade in the form of laminates for strengthening reinforced concrete elements. Non-corrosive characteristics, high strength and good fatigue properties of FRP significantly increase the service life of structures. However, FRP have a negligible resistance to fire. This is mainly due to the fact that the epoxy adhesive used in the application of FRP is badly deteriorated by high degree of temperature. The current paper studies fire protection of glass fiber reinforced polymer (GFRP laminates used in strengthening reinforced concrete columns. The experimental program of this study included testing of seven reinforced concrete circular columns. Two columns were tested as control columns. Five columns were exposed to high degree of temperature, while being loaded, to simulate the actual situation in structures. Two different systems for protecting GFRP laminates against fire were used with varying thickness. Specimens were exposed to high degree of temperature by different durations and then reloaded to measure the residual strength. The behavior and failure modes of the strengthened concrete columns exposed to high degree of temperature are presented. Recommendations for application of protective coating to FRP systems against high degree of temperature are given. Theoretical analysis was also carried out to predict the load capacity of the reinforced concrete columns strengthened by GFRP laminates. Evaluation of the analytical work was introduced and compared to the results of the experimental work.

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

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, Jose Manuel; Blanco, Raquel; Orts, Jose Manuel; Perez, Juan Manuel [Departamento de Quimica Fisica e Instituto Universitario de Electroquimica, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain); Rodes, Antonio, E-mail: Antonio.Rodes@ua.e [Departamento de Quimica Fisica e Instituto Universitario de Electroquimica, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain)

    2010-02-15

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-01-15

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

  13. Theoretical study on the nucleophilic fluoroalkylation of propylene oxide with fluorinated sulfones

    Directory of Open Access Journals (Sweden)

    Han Ling-Li

    2013-01-01

    Full Text Available The path of nucleophilic fluoroalkylation reaction of propylene oxide with PhSO2CYF- (Y=F,H, and PhSO2, respectively in gas phase and in Et2O solvent were studied theoretically. The nucleophilic fluoroalkylation of propylene oxide with fluorinated carbanions was probed by the reactivity comparison between (benzenesulfonylmonofluoromethyl anion (PhSO2CHF-, (benzenesulfonyl difluoromethyl anion (PhSO2CF2-, and bis(benzenesul-fonyl monofluoromethyl anion ((PhSO22CF-. The nucleophilicity reactivity order of PhSO2CYF- (Y = F, H, and PhSO2 is [(PhSO22CF-] > PhSO2CHF- > PhSO2CF2-, which indicates that introducing another electron-withdrawing benzenesulfonyl group is an effective way to significantly increase the nucleophilicity of the fluorinate carbanions. For comparison, we also studied the nucleophilic addition reactions of propylene oxide with chlorine substituted carbanion PhSO2CHCl-. The calculated results show that the nucleophilicity of PhSO2CYF- is better than that of PhSO2CHCl- for the ring opening reaction with propylene oxide. The calculated results are in good agreement with the available experiments.

  14. Theoretical study of the infrared frequencies of crystalline methyl acetate under interstellar medium conditions

    Science.gov (United States)

    Narayanan, Radhika; Inomata, Kensuke; Gopakumar, Geetha; Sivaraman, Bhalamurugan; Zempo, Yasunari; Hada, Masahiko

    2016-01-01

    Identification of methyl acetate in the interstellar medium (ISM) and its spectroscopic studies have prompted us to investigate the structure of crystalline methyl acetate using numerical calculations. Here, we present a theoretical study of the structure of crystalline methyl acetate and its isotopologues and compare the calculated infrared (IR) spectra with the available experimental data. The optimized structure and vibrational properties were calculated using SIESTA software at 0 K. In the optimization process, the Perdew-Burke-Ernzerhof functional and conjugate gradient methods were used with double zeta polarization basis functions. After optimization of the periodic structure, the vibrational frequencies and normal modes were calculated within the harmonic approximation. Using the calculated results, we refine the mode assignments of experimental work on crystalline methyl acetate and determine the low frequency modes (below 650 cm- 1). To investigate the accuracy of the pseudopotential and confirm the IR frequencies, we performed molecular calculations using a periodic model of methyl acetate and its isotopologues using SIESTA and compared them with results obtained from Gaussian 09 (all electron method) calculations. Finally, we assigned the vibrational modes of crystalline CD3-COO-CH3 and CH3-COO-CD3, for which experimental data are not available in the crystalline phase under ISM conditions. For all of the calculation methods, the IR vibrational modes of molecular and crystalline methyl acetate and its isotopologues were in good agreement with the available experimental data and predict the unavailable values.

  15. THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL

    Directory of Open Access Journals (Sweden)

    Saprizal Hadisaputra

    2016-08-01

    Full Text Available Corrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d level of theory. Effect of electron donating and withdrawing groups such as NH2, SH, CHCH2, CH3, OH, CHO, COOH, F and NO2 on the corrosion inhibitor of 2-isopropyl-5-methylphenol derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (EHOMO, ionization potential (I, electron affinity (A and electronegativity (χ are closely related to the corrosion inhibition efficiency (IE % of 2-isopropyl-5-methylphenol derivatives. The presence of electron donating groups increase IE % values meanwhile electron with drawing groups reduce IE % values. The enhancement of IE % follows NO2 < CHO < COOH < SH < F < CH3 < CHCH2 < OH < NH2. Electron donating NH2 group gives 96.38 % of IE %, pure 2-isopropyl-5-methylphenol IE % = 82.70 %. In contrast, electron withdrawing NO2 group gives IE % only 68.66 %. This theoretical study would have a significantly contribution for accelerating corrosion inhibitor experimental to gain optimum results.

  16. A theoretical study of factors influencing calcium-secretion coupling in a presynaptic active zone model.

    Science.gov (United States)

    Gil, Amparo; González-Vélez, Virginia; Segura, Javier; Gutiérrez, Luis Miguel

    2014-10-01

    A theoretical analysis of some of the relevant factors influencing the calcium time course and the strength and timing of release probabilities of vesicles evoked by an action potential in a calyx-type active zone is presented in this paper. In particular, our study focus on the comparison of cooperative vs non-cooperative calcium binding by the release site and the effect of the number of Ca(2+) binding sites on the calcium sensitivity for release. Regarding the comparison of cooperative and non-cooperative kinetic schemes, our simulations show that quite different results are obtained when considering one or another: a reduction in the release probability of more than a 50% is obtained when considering the cooperative kinetic scheme. Also, a delay in the average time for release appears when using this model for the calcium sensor. Our study also shows that a non-cooperative kinetic binding scheme gives rise to a well defined average calcium level for release assuming that the same kinetic constants are considered for all the sites. Our results also suggest that the central value of the calcium sensitivity for release depends on the number of binding sites N and the dissociation constant KD with a scaling law depending on NKD.

  17. MIP models for connected facility location: A theoretical and computational study.

    Science.gov (United States)

    Gollowitzer, Stefan; Ljubić, Ivana

    2011-02-01

    This article comprises the first theoretical and computational study on mixed integer programming (MIP) models for the connected facility location problem (ConFL). ConFL combines facility location and Steiner trees: given a set of customers, a set of potential facility locations and some inter-connection nodes, ConFL searches for the minimum-cost way of assigning each customer to exactly one open facility, and connecting the open facilities via a Steiner tree. The costs needed for building the Steiner tree, facility opening costs and the assignment costs need to be minimized. We model ConFL using seven compact and three mixed integer programming formulations of exponential size. We also show how to transform ConFL into the Steiner arborescence problem. A full hierarchy between the models is provided. For two exponential size models we develop a branch-and-cut algorithm. An extensive computational study is based on two benchmark sets of randomly generated instances with up to 1300 nodes and 115,000 edges. We empirically compare the presented models with respect to the quality of obtained bounds and the corresponding running time. We report optimal values for all but 16 instances for which the obtained gaps are below 0.6%.

  18. On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion

    Directory of Open Access Journals (Sweden)

    Laure Lespade

    2014-01-01

    Full Text Available Numerous studies have shown the benefits of a diet rich in fruits and vegetables. These benefits are partly due to the radical scavenging properties of polyphenols contained in fruits and vegetables since polyphenols can fight against an excess of radicals which goes along inflammation in a certain number of diseases. This pathological state, called oxidative stress, results from the aerobic condition of human organism when OH radical, hydrogen peroxide, superoxide anion, or peroxynitrite is produced in excess. If hydrogen peroxide is easily handled by human defense against radicals, the other radicals can cause damage to biological constituents like lipids, cell membranes, and other biomolecules. This paper is devoted to the theoretical study of the interaction of superoxide anion (O2•- with a very potent radical scavenger, 1,2,4,6,8-pentahydroxynaphthalene. The importance of hydration of superoxide radical for the reactivity is analyzed. Potential energy surfaces (PES are calculated for different number of water molecules around the radical and it is shown that the transition barrier vanishes when complete hydration with six water molecules is explicitly handled. The nature of the reactivity is determined by using the natural bond orbital (NBO analysis.

  19. Experimental and theoretical studies of picosecond laser interactions with electronic materials-laser ablation

    Energy Technology Data Exchange (ETDEWEB)

    Mao, Samuel S. [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    Lasers having picosecond and shorter pulse duration are receiving much attention due to their capabilities for direct-write micromachining on many materials with minimal substrate damage. Substantial progress has been made in the understanding of laser ablation processes, particularly the creation of plasmas that often shield the target and reduce the material processing efficiency at nanosecond time scales. However, a considerable challenge that still remains is the understanding of the underlying mechanisms during picosecond laser interactions with electronic solids. In this work we first study picosecond laser-induced electron emission from semiconductor surfaces. A theoretical model was set up based on carrier transport inside the semiconductor material during picosecond laser-semiconductor interactions. We demonstrate that nonequilibrium carrier dynamics plays a significant role for picosecond, as well as short nanosecond, laser induced electron emission from semiconductors. Photoelectric effect is found to be responsible for electron emission at low incident laser fluences, whereas thermionic emission is dominant at higher fluences. We have also performed experimental and theoretical studies on the formation and subsequent evolution of plasmas during laser-metal interactions at the picosecond time scale. Using picosecond time-resolved shadowgrams ahd interferograms, a novel type of plasma is observed, which has an electron density on the order of 1020cm-3.The origin of this picosecond plasma is attributed to gas breakdown, which is caused by laser-induced electron emission fi-om the target surface. After the laser pulse is completed, the longitudinal expansion of the plasma is suppressed. This suppression is found to result from an electric field above the target that prevents, after laser irradiation, fbrther movement of the electrons inside the plasma. Measurements of lateral plasma expansion indicate that the picosecond plasma may absorb

  20. Theoretical and Experimental Studies of the Controlled Release of Tetracycline Incorporated into Bioactive Glasses.

    Science.gov (United States)

    Andrade, Ângela L; Militani, Isabela A; de Almeida, Katia J; Belchior, Jadson C; Dos Reis, Sérgio C; Costa E Silva, Rosangela M F; Domingues, Rosana Z

    2018-01-09

    Several authors have studied the release profile of drugs incorporated in different devices. However, to the best of our knowledge, although many studies have been done on the release of tetracycline, in these release devices, no study has investigated if the released compound is actually the tetracycline, or, instead, a degraded product. This approach is exploited here. In this work, we analyse the influence of two drying methods on the tetracycline delivery behaviour of synthesised glasses using the sol-gel process. We compare the drying methods results using both theoretical models and practical essays, and analyse the chemical characteristic of the released product in order to verify if it remains tetracycline. Samples were freeze-dried or dried in an oven at 37°C and characterised by several methods such as Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), thermogravimetric analysis (TG), differential thermogravimetric analysis (DTG), differential thermal analyses (DTA) and gas adsorption analysis (BET). The released concentration of tetracycline hydrochloride was studied as a function of time, and it was measured by ultraviolet spectrophotometry in the tetracycline wavelength. The drug delivery profiles were reasonably consistent with a diffusion model analysis. In addition, we observed higher release rates for the freeze-dried compared to those dried in an oven at 37°C. This higher release can be attributed to larger pore size for the freeze-dried sample systems with tetracycline, which promoted more water penetration, improving the drug diffusion. The analysis of the solution obtained in the release tests using high-performance liquid chromatography- mass spectrometry (HPLC-MS) confirmed that tetracycline was being released.

  1. Synthesis, structure and toxicity evaluation of ethanolamine nitro/chloronitrobenzoates: a combined experimental and theoretical study.

    Science.gov (United States)

    Crisan, Manuela; Halip, Liliana; Bourosh, Paulina; Chicu, Sergiu Adrian; Chumakov, Yurii

    2017-12-06

    Nitroaromatic and chloronitroaromatic compounds have been a subject of great interest in industry and recently in medical-pharmaceutic field. 2-Chloro-4-nitro/2-chloro-5-nitrobenzoic acids and 4-nitrobenzoic acid are promising new agents for the treatment of main infectious killing diseases in the world: immunodeficiency diseases and tuberculosis. New ethanolamine nitro/chloronitrobenzoates were synthesized and characterized by X-ray crystallography, UV-vis, FT-IR and elementary analysis techniques. The toxicity of the compounds prepared and correspondent components was evaluated using Hydractinia echinata as test system. A significant lower toxicity was observed for nitro-derivative compared with chloronitro-derivatives and individual components. Crystallographic studies, together with the chemical reactivity and stability profiles resulted from density functional theory and ab initio molecular orbital calculations, explain the particular behavior of ethanolamine 4-nitrobenzoate in biological test. The experimental and theoretical data reveal the potential of these compounds to contribute to the design of new active pharmaceutical ingredients with lower toxicity.

  2. Theoretical and Shock Tube Study of the Rate Constants for Hydrogen Abstraction Reactions of Ethyl Formate

    KAUST Repository

    Wu, Junjun

    2017-08-03

    We report a systematic chemical kinetics study of the H-atom abstractions from ethyl formate (EF) by H, O(3P), CH3, OH, and HO2 radicals. The geometry optimization and frequency calculation of all the species were conducted using the M06 method and the cc-pVTZ basis set. The one-dimensional hindered rotor treatment of the reactants and transition states and the intrinsic reaction coordinate analysis were also performed at the M06/cc-pVTZ level of theory. The relative electronic energies were calculated at the CCSD(T)/cc-pVXZ (where X = D, T) level of theory and further extrapolated to the complete basis set limit. Rate constants for the tittle reactions were calculated over the temperature range of 500‒2500 K by the transition state theory (TST) in conjunction with asymmetric Eckart tunneling effect. In addition, the rate constants of H-abstraction by hydroxyl radical were measured in shock tube experiments at 900‒1321 K and 1.4‒2.0 atm. Our theoretical rate constants of OH + EF → Products agree well with the experimental results within 15% over the experimental temperature range of 900‒1321 K. Branching ratios for the five types of H-abstraction reactions were also determined from their individual site-specific rate constants.

  3. Amino acids as corrosion inhibitors for copper in acidic medium: Experimental and theoretical study

    Directory of Open Access Journals (Sweden)

    Milošev Ingrid

    2013-01-01

    Full Text Available Experimental electrochemical methods combined with quantum chemical calculations and molecular dynamics simulations were used to investigate the possibility of use various amino acids as “green” corrosion inhibitors for copper in 0.5 M HCl solution. Among eleven amino acids studied, cysteine achieved the highest inhibitor effectiveness reaching 52% at 10 mM concentration. Other amino acids reached achieved effectiveness less than 25%, some of them even acted as corrosion accelerators. Based on the experimental results, theoretical calculations and simulations were focused on cysteine and alanine. The electronic and reactivity parameters of their protonated forms in electrical double layer were evaluated by density functional calculations. In addition, molecular dynamic simulations were introduced to follow the adsorption behaviour of these two amino acids at the Cu(111 surface in the electrolyte solution. The results indicate that the orientation of both molecules is nearly parallel to the surface except of ammonium group which is directed away from the surface. Therefore, as the orientation of the cysteine and alanine molecules at the surface is similar, thiol functional group is responsible for superior inhibition efficiency of cysteine.

  4. Hugoniot and Pressure Induced Phase Changes in ZnS: A Theoretical Study.

    Science.gov (United States)

    Jyoti, G.; Joshi, K. D.; Gupta, Satish C.

    2001-06-01

    ZnS is known to transform from the ambient zinc blende structure (B3) to rocksalt structure (B1)around 12-16 GPa. In recent measurements upto 135 GPa, Uchino et al. (J.Phys. Chem. Solids 60, 827, 1999) observe anomaly in the Hugoniot behaviour between 75 to 99 GPa and associate it with melting and decomposition. Desgreniers et al. (Phy.Rev.B 61, 8726, 2000), however, report transformation of B1 phase to Cmcm structure at 96 GPa static pressure. In the present study we have calculated the Hugoniot of ZnS and analysed the stability of its various phases using ab initio FP-LAPW method. We correctly find the B3 to B1 phase change around 16 GPa. Around 96 GPa the rocksalt phase is higher in energy than the Cmcm phase, in agreement with Desgreniers et al. The distortion in B1 unit cell and fractional co-ordinates leading to the stability of Cmcm phase at 96 GPa is computed. Due to the high temperatures generated around these high pressures under shock conditions, one can not, however, rule out the possibility of shock induced melting . The calculated Hugoniot and the isotherm agree very well with the experimental data. The bulk moduli derived from the theoretical isotherm for the B3 and B1 phase are 71.26 and 112.84 GPa, respectively. Its pressure derivative for the two phases is 4.52 and 3.92.

  5. The complex thiol-palladium interface: a theoretical and experimental study.

    Science.gov (United States)

    Carro, Pilar; Corthey, Gastón; Rubert, Aldo A; Benitez, Guillermo A; Fonticelli, Mariano H; Salvarezza, Roberto C

    2010-09-21

    This paper presents a theoretical study of the surface structures and thermodynamic stability of different thiol and sulfide structures present on the palladium surface as a function of the chemical potential of the thiol species. It has been found that as the chemical potential of the thiol is increased, the initially clean palladium surface is covered by a (√3 × √3)R30° sulfur lattice. Further increase in the thiol pressure or concentration leads to the formation of a denser (√7 × √7)R19.1° sulfur lattice, which finally undergoes a phase transition to form a complex (√7 × √7)R19.1° sulfur + thiol adlayer (3/7 sulfur + 2/7 thiol coverage). This transition is accompanied by a strong reconstruction of the Pd(111) surface. The formation of these surface structures has been explained in terms of the catalytic properties of the palladium surface. These results have been compared with X-ray photoelectron spectroscopy results obtained for thiols adsorbed on different palladium surfaces.

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

    Directory of Open Access Journals (Sweden)

    Abolfazl Shiroudi

    2015-09-01

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

  7. Theoretical study of the dielectronic recombination process of Li-like Xe51+ ions

    Science.gov (United States)

    Dou, Lijun; Xie, Luyou; Zhang, Denghong; Dong, Chenzhong; Wen, Weiqiang; Huang, Zhongkui; Ma, Xinwen

    2017-05-01

    The dielectronic recombination of Li-like Xe51+ (2s) ions was studied using the flexible atomic code based on the relativistic configuration interaction method. The resonance energies, radiative and autoionization rates, and resonance strengths were calculated systematically for the doubly excited states (2p1/2nlj)J(n = 18-32) and (2p3/2n'lj)J(n' = 9-27) of Be-like Xe50+ ions. For the higher Rydberg resonance states with n ≥ 33 and n' ≥ 28, the resonance energies and strengths were obtained by extrapolation based on quantum defect theory. The theoretical rate coefficients, covering the center-of-mass energy range 0-505 eV, are in a better agreement with the experimental results measured at the heavy-ion storage ring ESR than the Multi-Configuration Dirac-Fock calculations, especially at the resonance energy range close to the series limits. Contribution to the Topical Issue: "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

  8. High frequency stimulation of cardiac myocytes: A theoretical and computational study

    Science.gov (United States)

    Weinberg, Seth H.

    2014-12-01

    High-frequency stimulation (HFS) has recently been identified as a novel approach for terminating life-threatening cardiac arrhythmias. HFS elevates myocyte membrane potential and blocks electrical conduction for the duration of the stimulus. However, low amplitude HFS can induce rapidly firing action potentials, which may reinitiate an arrhythmia. The cellular level mechanisms underlying HFS-induced electrical activity are not well understood. Using a multiscale method, we show that a minimal myocyte model qualitatively reproduces the influence of HFS on cardiac electrical activity. Theoretical analysis and simulations suggest that persistent activation and de-inactivation of ionic currents, in particular a fast inward window current, underlie HFS-induced action potentials and membrane potential elevation, providing hypotheses for future experiments. We derive analytical expressions to describe how HFS modifies ionic current amplitude and gating dynamics. We show how fast inward current parameters influence the parameter regimes for HFS-induced electrical activity, demonstrating how the efficacy of HFS as a therapy for terminating arrhythmias may depend on the presence of pathological conditions or pharmacological treatments. Finally, we demonstrate that HFS terminates cardiac arrhythmias in a one-dimensional ring of cardiac tissue. In this study, we demonstrate a novel approach to characterize the influence of HFS on ionic current gating dynamics, provide new insight into HFS of the myocardium, and suggest mechanisms underlying HFS-induced electrical activity.

  9. Assessment of environmental enteropathy in the MAL-ED cohort study: theoretical and analytic framework.

    Science.gov (United States)

    Kosek, Margaret; Guerrant, Richard L; Kang, Gagandeep; Bhutta, Zulfiqar; Yori, Pablo Peñataro; Gratz, Jean; Gottlieb, Michael; Lang, Dennis; Lee, Gwenyth; Haque, Rashidul; Mason, Carl J; Ahmed, Tahmeed; Lima, Aldo; Petri, William A; Houpt, Eric; Olortegui, Maribel Paredes; Seidman, Jessica C; Mduma, Estomih; Samie, Amidou; Babji, Sudhir

    2014-11-01

    Individuals in the developing world live in conditions of intense exposure to enteric pathogens due to suboptimal water and sanitation. These environmental conditions lead to alterations in intestinal structure, function, and local and systemic immune activation that are collectively referred to as environmental enteropathy (EE). This condition, although poorly defined, is likely to be exacerbated by undernutrition as well as being responsible for permanent growth deficits acquired in early childhood, vaccine failure, and loss of human potential. This article addresses the underlying theoretical and analytical frameworks informing the methodology proposed by the Etiology, Risk Factors and Interactions of Enteric Infections and Malnutrition and the Consequences for Child Health and Development (MAL-ED) cohort study to define and quantify the burden of disease caused by EE within a multisite cohort. Additionally, we will discuss efforts to improve, standardize, and harmonize laboratory practices within the MAL-ED Network. These efforts will address current limitations in the understanding of EE and its burden on children in the developing world. © The Author 2014. Published by Oxford University Press on behalf of the Infectious Diseases Society of America. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  10. A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Hafizi, Hamid [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Najafi Chermahini, Alireza, E-mail: anajafi@cc.iut.ac.ir [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Mohammadnezhad, Gholamhossein [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Teimouri, Abbas [Chemistry Department, Payame Noor University (PNU), Tehran 19395-4697 (Iran, Islamic Republic of)

    2015-02-28

    Graphical abstract: - Highlights: • Interaction energy between several armchair CNTs and amphetamine is investigated. • The adsorption of amphetamine molecule is observed to be exothermic and physical in nature. • HOMO–LUMO for pure CNTs, amphetamine and their corresponded complexes are studied. • Density of states (DOS) near the Fermi level is calculated and presented. - Abstract: The adsorption of 1-phenyl-2-aminopropane (amphetamine) on the (4,4), (5,5), (6,6), and (7,7) single-walled carbon nanotubes (SWCNTs) has been theoretically investigated. The molecule has been located in different modes including parallel, perpendicular, and oblique on the outer surface of carbon nanotubes. The physisorption of amphetamine onto SWCNT sidewall is thermodynamically favored; as a consequence, it modulates the electronic properties of pristine nanotube in the vicinity of Fermi region. The adsorption energies for the parallel and oblique modes found in the range of −1.13 to −1.88 and −1.27 to −2.01 kcal/mol, respectively. Projected density of states (PDOS) and frontier orbital analysis in the vicinity of Fermi level region suggest the electronic states to be contributed from SWCNT rather than amphetamine molecule.

  11. Experimental and Theoretical Study of Sandwich Panels with Steel Facesheets and GFRP Core

    Directory of Open Access Journals (Sweden)

    Hai Fang

    2016-01-01

    Full Text Available This study presented a new form of composite sandwich panels, with steel plates as facesheets and bonded glass fiber-reinforced polymer (GFRP pultruded hollow square tubes as core. In this novel panel, GFRP and steel were optimally combined to obtain high bending stiffness, strength, and good ductility. Four-point bending test was implemented to analyze the distribution of the stress, strain, mid-span deflection, and the ultimate failure mode. A section transformation method was used to evaluate the stress and the mid-span deflection of the sandwich panels. The theoretical values, experimental results, and FEM simulation values are compared and appeared to be in good agreement. The influence of thickness of steel facesheet on mid-span deflection and stress was simulated. The results showed that the mid-span deflection and stress decreased and the decent speed was getting smaller as the thickness of steel facesheet increases. A most effective thickness of steel facesheet was advised.

  12. Theoretical study of line and boundary tension in adsorbed colloid-polymer mixtures

    Science.gov (United States)

    Koning, Jesper; Vandecan, Yves; Indekeu, Joseph

    2014-07-01

    An extended theoretical study of interface potentials in adsorbed colloid-polymer mixtures is performed. To describe the colloid-polymer mixture near a hard wall, a simple Cahn-Nakanishi-Fisher free-energy functional is used. The bulk phase behaviour and the substrate-adsorbate interaction are modelled by the free-volume theory for ideal polymers with polymer-to-colloid size ratios q = 0.6 and q = 1. The interface potentials are constructed with help from a Fisher-Jin crossing constraint. By manipulating the crossing density, a complete interface potential can be obtained from natural, single-crossing, profiles. The line tension in the partial wetting regime and the boundary tension along prewetting are computed from the interface potentials. The line tensions are of either sign, and descending with increasing contact angle. The line tension takes a positive value of 10-14-10-12 N near a first-order wetting transition, passes through zero and decreases to minus 10-14-10-12 N away from the first-order transition. The calculations of the boundary tension along prewetting yield values increasing from zero at the prewetting critical point up to the value of the line tension at first-order wetting.

  13. Synthesis, characterization and theoretical study of a new asymmetrical tripodal amine containing morpholine moiety

    Directory of Open Access Journals (Sweden)

    Majid Rezaeivala

    2016-11-01

    Full Text Available A new asymmetrical tripodal amine, [H3L2]Br3 containing morpholine moiety was prepared from reacting of one equivalent of N-(3-aminopropylmorpholine and two equivalents of tosylaziridine, followed by detosylation with HBr/CH3COOH. The products were characterized by various spectroscopic methods such as FAB-MS, elemental analysis, 1H and 13C NMR spectroscopy. The crystal structure of the hydrobromide salt of the latter amine, [H3L2]Br3, was also determined. For triprotonated form of the ligand L2 we can consider several microspecies and/or conformers. A theoretical study at B3LYP/6-31G∗∗ level of theory showed that the characterized microspecies is the most stable microspecies for the triprotonated form of the ligand. It was shown that the experimental NMR data for [H3L2]Br3 in solution have good correlation with the corresponding calculated data for the most stable microspecies of [H3L2]3+ in the gas phase.

  14. Experimental and theoretical study of iron and mild steel combustion in oxygen flows

    Science.gov (United States)

    El-Rabii, Hazem; Kazakov, Kirill A.; Muller, Maryse

    2017-03-01

    The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the upper end by laser irradiation. Three main stages of the combustion process have been identified experimentally: (1) induction period, during which the rod is heated until an intensive metal oxidation begins at its upper end; (2) static combustion, during which a laminar liquid "cap'' slowly grows on the upper rod end, and, after the liquid cap detachment from the sample; (3) dynamic combustion, which is characterized by a rapid metal consumption and turbulent liquid motions. An analytical description of these stages is given. In particular, a model of the dynamic combustion is constructed based on the turbulent oxygen transport through the liquid metal-oxide flow. This model yields a simple expression for the fraction of metal burned in the process and allows one to calculate the normal propagation speed of the solid metal-liquid interface as a function of the oxygen flow speed and pressure. A comparison of the theory with the experimental results is made, and its potential application is mentioned.

  15. Theoretical Study of Steam Condensation Induced Water Hammer Phenomena in Horizontal Pipeline

    CERN Document Server

    Barna, Imre Ferenc

    2014-01-01

    We investigate steam condensation induced water hammer (CIWH) phenomena and present new theoretical results. We use the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shock-capturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to Relap5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. This model was validated with different CIWH experiments which were performed in the PMK-2 facility, which is a full-pressure thermo-hydraulic model of the nuclear power plant of VVER-440/312 type in the Energy Research Center of the Hungarian Academy of Sciences in Budapest and in the Rosa facility in Japan. In our recent study we show the first part of a planned large database which will give us the upper and lower flooding mass flow ...

  16. Homogenization of Mutually Immiscible Polymers Using Nanoscale Effects: A Theoretical Study

    Directory of Open Access Journals (Sweden)

    Jose A. Pomposo

    2008-06-01

    Full Text Available A theoretical study to investigate homogenization of mutually immiscible polymers using nanoscale effects has been performed. Specifically, the miscibility behavior of all-polymer nanocomposites composed of linear-polystyrene (PS chains and individual cross-linked poly(methyl methacrylate-nanoparticles (PMMA-NPs has been predicted. By using a mean field theory accounting for combinatorial interaction energy and nanoparticle-driven effects, phase diagrams were constructed as a function of PMMA-NP size, PS molecular weight, and temperature. Interestingly, complete miscibility (i.e., homogeneity was predicted from room temperature to 675 K for PMMA-nanoparticles with radius less than ~7 nm blended with PS chains (molecular weight 150 kDa, nanoparticle volume fraction 20% in spite of the well-known immiscibility between PS and PMMA. Several nanoscale effects affecting miscibility in PMMA-NP/PS nanocomposites involving small PMMA-nanoparticles are discussed.

  17. Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde.

    Science.gov (United States)

    Kumru, M; Küçük, V; Kocademir, M; Alfanda, H M; Altun, A; Sarı, L

    2015-01-05

    Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 °C). Geometry parameters, potential energy surface about CCH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. Collaborative Research: Experimental and Theoretical Study of the Plasma Physics of Antihydrogen Generation and Trapping

    Energy Technology Data Exchange (ETDEWEB)

    Robicheaux, Francis

    2013-03-29

    Ever since Dirac predicted the existence of antimatter in 1928, it has excited our collective imagination. Seventy-four years later, two collaborations at CERN, ATHENA and ATRAP, created the first slow antihydrogen. This was a stunning achievement, but the most important antimatter experiments require trapped, not just slow, antihydrogen. The velocity, magnetic moment, and internal energy and state of the antihydrogen depend strongly on how it is formed. To trap antihydrogen, physicists face two broad challenges: (1) Understanding the behavior of the positron and antiprotons plasmas from which the antihydrogen is synthesized; and (2) Understanding the atomic processes by which positrons and antiprotons recombine. Recombination lies on the boundary between atomic and plasma physics, and cannot be studied properly without employing tools from both fields. The proposed collaborative research campaign will address both of these challenges. The collaboration members have unique experience in the relevant fields of experimental and theoretical non-neutral plasma physics, numerical modeling, nonlinear dynamics and atomic physics. This expertise is not found elsewhere amongst antihydrogen researchers. The collaboration members have strong ties already, and seek to formalize them with this proposal. Three of the four PIs are members of the ALPHA collaboration, an international collaboration formed by most of the principal members of the ATHENA collaboration.

  19. Interfacing the neural system to restore deficient functions: from theoretical studies to neuroprothesis design.

    Science.gov (United States)

    Guiraud, David

    2012-01-01

    Electrical stimulation is a valuable technical solution to treat severe deficiencies related to nervous system. It is particularly interesting when no medical treatment exists as for cardiac deficiencies, deafness, blindness or complete paralysis. However, activating excitable cells such as neurons or muscle fibers to recover functions remains a difficult scientific and technological challenge. Indeed, both the function to restore and the way to activate selectively the desired target are not fully understood. The article describes how both theoretical studies based on experiments, and technological developments based on electrophysiology knowledge may help in the development of highly effective solutions. Existing systems such as pacemakers and cochlear implants proved that the recovered functions are of great quality leading to increase of quality of life and autonomy of the patients. However, the challenge for movement restoration is still in front of researchers, developers and clinical teams. The described method is the way we choose to face fundamental and tremendous scientific questions in order to provide disabled people with extended autonomy. Copyright © 2011 Académie des sciences. Published by Elsevier SAS. All rights reserved.

  20. Glottopolitical perspective in the study of linguistic instruments: theoretical and methodological aspects

    Directory of Open Access Journals (Sweden)

    Elvira Beatriz Narvaja de Arnoux

    2016-06-01

    Full Text Available This article assumes Glottopolitics as the study of the interventions in the space of language, which participate in the replication or transformation of societies. Just as these interventions depend on social processes, they also influence them from certain positions, which this analysis aims at identifying. Linguistic instruments, which regulate these practices, are considered glottopolitical gestures, and that is the reason why the conditions under which they are produced and circulate should be investigated. Within this framework and with special reference to grammars and rhetorics, this paper focuses on theoretical aspects such as the relationship between Glottopolitics and Linguistic Historiography, the temporalities which may be identified in the analysis and the spaces considered, the importance of intertext for interpretation, the social function of normative devices, and the construction of subjectivities, as well as on methodological aspects, such as the construction of series, the contrastive analysis of texts and reformulation.---Original in Spanish.---http://dx.doi.org/10.12957/matraga.2016.20196

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

    Directory of Open Access Journals (Sweden)

    Charles West

    2005-12-01

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

  2. Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

    Science.gov (United States)

    Grante, Ilze; Actins, Andris; Orola, Liana

    2014-08-14

    An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Atsushi; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture 2500 Hassaka, Hikone, Shiga, 522-8533 (Japan)

    2016-02-01

    Electronic structures and magnetic properties of multi-decker phthalocyanines were studied by theoretical calculation. Electronic structures, excited processes at multi-states, isotropic chemical shifts of {sup 13}C, {sup 14}N and {sup 1}H-nuclear magnetic resonance (NMR), principle V-tensor in electronic field gradient (EFG) tensor and asymmetry parameters (η), vibration mode in infrared (IR) and Raman spectra of triple-decker phthalocyanines were calculated by density functional theory (DFT) and time-dependent DFT using B3LYP as basis function. Electron density distribution was delocalized on the phthalocyanine rings with electron static potential. Considerable separation of chemical shifts in {sup 13}C, {sup 14}N and {sup 1}H-NMR was originated from nuclear spin interaction between nitrogen and carbon atoms, nuclear quadrupole interaction based on EFG and η of central metal under crystal field. Calculated optical absorption at multi-excited process was derived from overlapping π-orbital on the phthalocyanine rings. The vibration modes in IR and Raman spectra were based on in-plane deformation and stretching vibrations of metal-ligand coordination bond on the deformed structure.

  4. Recent trends in rural Geography studies. Theoretical developments and research areas in Latin America

    Directory of Open Access Journals (Sweden)

    Héctor Ávila Sánchez

    2015-12-01

    Full Text Available In this paper it is made a tour through the various theoretical and methodological routes that support the Rural Geography, in its current forms. The article is part of a wider investigation into the trends and state of the art of rurality between the years 1990 and 2010, with emphasis on rural geography perspective and particularly on the contributions that establish French geography and Anglo-Saxon geography. It highlights how these influences have transcended national geographical schools in some countries of Latin America. At the beginning of the discipline in the early twentieth century, emphasizing the identification and description of landscapes, influenced by the importance of regionalist discourse. Subsequently, rural geographical studies developed under the influence of economic geography, mainly describing large areas of agricultural specialization worldwide (cereal production areas, or Mediterranean agriculture, etc.. Later, from the decade of the eighties, analyze the depth of the territorial changes that occur in rural areas, due to changes in the Fordist and post-Fordist production paradigm, and the arrangements resulting from globalization.

  5. Longitudinal, transverse, and single-particle dynamics in liquid Zn: Ab initio study and theoretical analysis

    Science.gov (United States)

    del Rio, B. G.; González, L. E.

    2017-06-01

    We perform ab initio molecular dynamics simulations of liquid Zn near the melting point in order to study the longitudinal and transverse dynamic properties of the system. We find two propagating excitations in both of them in a wide range of wave vectors. This is in agreement with some experimental observations of the dynamic structure factor in the region around half the position of the main peak. Moreover, the two-mode structure in the transverse and longitudinal current correlation functions had also been previously observed in high pressure liquid metallic systems. We perform a theoretical analysis in order to investigate the possible origin of such two components by resorting to mode-coupling theories. They are found to describe qualitatively the appearance of two modes in the dynamics, but their relative intensities are not quantitatively reproduced. We suggest some possible improvements of the theory through the analysis of the structure of the memory functions. We also analyze the single-particle dynamics embedded in the velocity autocorrelation function, and explain its characteristics through mode-coupling concepts.

  6. Modeling of air-gap membrane distillation process: A theoretical and experimental study

    KAUST Repository

    Alsaadi, Ahmad Salem

    2013-06-03

    A one dimensional (1-D) air gap membrane distillation (AGMD) model for flat sheet type modules has been developed. This model is based on mathematical equations that describe the heat and mass transfer mechanisms of a single-stage AGMD process. It can simulate AGMD modules in both co-current and counter-current flow regimes. The theoretical model was validated using AGMD experimental data obtained under different operating conditions and parameters. The predicted water vapor flux was compared to the flux measured at five different feed water temperatures, two different feed water salinities, three different air gap widths and two MD membranes with different average pore sizes. This comparison showed that the model flux predictions are strongly correlated with the experimental data, with model predictions being within +10% of the experimentally determined values. The model was then used to study and analyze the parameters that have significant effect on scaling-up the AGMD process such as the effect of increasing the membrane length, and feed and coolant flow rates. The model was also used to analyze the maximum thermal efficiency of the AGMD process by tracing changes in water production rate and the heat input to the process along the membrane length. This was used to understand the gain in both process production and thermal efficiency for different membrane surface areas and the resultant increases in process capital and water unit cost. © 2013 Elsevier B.V.

  7. Theoretical and experimental study of sensing triacetone triperoxide (TATP) explosive through nanostructured TiO₂ substrate.

    Science.gov (United States)

    Ray, Rupashree S; Sarma, Biplab; Mohanty, Swomitra; Misra, Mano

    2014-01-01

    The present study focuses on understanding of the principle of interaction of explosive molecule triacetonetriperoxide (TATP) with metal sensitized TiO₂ nanotube composite material through theoretical modeling. This effort has also been extended in developing a laboratory scale sensor set up to detect TATP based on comprehensive computational modeling outcome and subsequent experimentation. Sensing mechanism depends on the nature of metal, where the TATP interaction with metal functionalized TiO₂ prompts a change in conductivity of the sensor platform. Therefore, a metal with higher affinity towards TATP would enhance the conductance, thereby promoting the efficiency of the sensor platform. DFT methodology has been used to identify metal with high affinity to TATP. It was found that Co(2+) metal ion shows significantly higher affinity towards TATP, selected from an array of metal ions with different valency, from monovalent to tetravalent. The preliminary experimental data also suggests that Co(2+) ion detects TATP by inducing a change in conductivity of the sensor substrate. © 2013 Elsevier B.V. All rights reserved.

  8. Experimental, Theoretical and Computational Studies of Plasma-Based Concepts for Future High Energy Accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Joshi, Chan [Univ. of California, Los Angeles, CA (United States); Mori, W. [Univ. of California, Los Angeles, CA (United States)

    2013-10-21

    This is the final report on the DOE grant number DE-FG02-92ER40727 titled, “Experimental, Theoretical and Computational Studies of Plasma-Based Concepts for Future High Energy Accelerators.” During this grant period the UCLA program on Advanced Plasma Based Accelerators, headed by Professor C. Joshi has made many key scientific advances and trained a generation of students, many of whom have stayed in this research field and even started research programs of their own. In this final report however, we will focus on the last three years of the grant and report on the scientific progress made in each of the four tasks listed under this grant. Four tasks are focused on: Plasma Wakefield Accelerator Research at FACET, SLAC National Accelerator Laboratory, In House Research at UCLA’s Neptune and 20 TW Laser Laboratories, Laser-Wakefield Acceleration (LWFA) in Self Guided Regime: Experiments at the Callisto Laser at LLNL, and Theory and Simulations. Major scientific results have been obtained in each of the four tasks described in this report. These have led to publications in the prestigious scientific journals, graduation and continued training of high quality Ph.D. level students and have kept the U.S. at the forefront of plasma-based accelerators research field.

  9. Theoretical and numerical studies of wave-packet propagation in tokamak plasmas

    CERN Document Server

    Lu, Z X; Cardinali, A

    2011-01-01

    Theoretical and numerical studies of wave-packet propagation are presented to analyze the time varying 2D mode structures of electrostatic fluctuations in tokamak plasmas, using general flux coordinates. Instead of solving the 2D wave equations directly, the solution of the initial value problem is used to obtain the 2D mode structure, following the propagation of wave-packets generated by a source and reconstructing the time varying field. As application, the 2D WKB method is applied to investigate the shaping effects (elongation and triangularity) of tokamak geometry on the lower hybrid wave propagation and absorbtion. Meanwhile, the Mode Structure Decomposition (MSD) method is used to handle the boundary conditions and simplify the 2D problem to two nested 1D problems. The MSD method is related to that discussed earlier by Zonca and Chen [Phys. Fluids B 5, 3668 (1993)], and reduces to the well-known "ballooning formalism" [J. W. Connor, R. J. Hastie, and J. B. Taylor, Phys. Rev. Lett. 40, 396 (1978)], when...

  10. Theoretical studies on membranes and non-platinum catalysts for polymer electrolyte fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Ushiyama, Hiroshi [Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan ushiyama@chemsys.t.u-tokyo.ac.jp (Japan)

    2015-12-31

    Mechanism of proton transfer among high-density acid groups in the interface between organic and inorganic materials for polymer electrolyte fuel cells has been theoretically examined. It has been clearly shown that the interactions between the phosphate groups at the surface of the inorganic material, zirconium phosphate (ZrP), and the adsorbed water molecules are relatively large and a strong hydrogen-bond network is generated locally. Because of the strong interactions, water molecules can be attached to ZrP and the O–O distance becomes shorter than that in bulk water systems. Because of the short O–O distances and the delocalized charge of each atom, the activation energy of proton transfer at the ZrP surface decreases and causes high proton conductivity even under conditions of high temperature and low humidity. Based on the above studies, the origin of the high proton conductivity of hybrid electrolytes is also discussed. We will also discuss the mechanism of oxygen reduction reaction on non-platinum catalysts such as Ta{sub 3}N{sub 5}.

  11. Solid-state stability studies of faropenem based on chromatography, spectroscopy and theoretical analysis.

    Science.gov (United States)

    Cielecka-Piontek, Judyta; Lewandowska, Kornelia; Barszcz, Bolesław; Czartek, Aleksandra

    2014-01-01

    The purpose of this study was to investigate the stability of faropenem in solid state. The kinetic and thermodynamic parameters of degradation of faropenem were studied using an RP-HPLC method while the changes of spectral properties were investigated using derivative UV and FT-IR. Quantum-chemical calculations, based on the density functional theory, were carried out to support the estimation of the intra-ring stresses of faropenem and for theoretical interpretation of the spectra. The degradation of faropenem was a first-order reaction depending on the substrate concentration at an increased relative humidity and in dry air. The dependence ln k = f(1/T) became the ln k = (2.03 ± 3.22) × 10(4)-(9761 ± 3052)(1/T) in dry air and ln k = (1.25 ± 0.22) × 10(5)-(9004 ± 3479)(1/T ) at 90.0% RH. The thermodynamic parameters Ea, ΔH(≠a), and ΔS(≠a) of the degradation of faropenem were calculated. The dependence ln k = f(RH%) assumed the form ln k = (7.58 ± 1.88) × 10(-2) (RH%) - (5.90 ± 3.90) × 10(-8). Stability studies of faropenem showed that the fusion of β-lactam and thiazolidine rings reduces the intra-ring stress, leading to a lower susceptibility to degradation in dry air and at increased RH.

  12. Theoretical Kinetic Study of the Formic Acid Catalyzed Criegee Intermediate Isomerization: Multistructural Anharmonicity and Atmospheric Implications

    KAUST Repository

    Monge Palacios, Manuel

    2018-01-29

    We performed a theoretical study on the double hydrogen shift isomerization reaction of a six carbon atom Criegee intermediate (C6-CI), catalyzed by formic acid (HCOOH), to produce vinylhydroperoxide (VHP), C6-CI+HCOOH→VHP+HCOOH. This Criegee intermediate can serve as a surrogate for larger CIs derived from important volatile organic compounds like monoterpenes, whose reactivity is not well understood and are difficult to handle computationally. The reactant HCOOH exerts a pronounced catalytic effect on the studied reaction by lowering the barrier height, but the kinetic enhancement is hindered by the multistructural anharmonicity. First, the rigid ring-structure adopted by the saddle point to facilitate simultaneous transfer of two atoms does not allow formation of as many conformers as those formed by the reactant C6-CI. And second, the flexible carbon chain of C6-CI facilitates the formation of stabilizing intramolecular C–H···O hydrogen bonds; this stabilizing effect is less pronounced in the saddle point structure due to its tightness and steric effects. Thus, the contribution of the reactant C6-CI conformers to the multistructural partition function is larger than that of the saddle point conformers. The resulting low multistructural anharmonicity factor partially cancels out the catalytic effect of the carboxylic acid, yielding in a moderately large rate coefficient, k(298 K) = 4.9·10-13 cm3 molecule-1 s-1. We show that carboxylic acids may promote the conversion of stabilized Criegee intermediates into vinylhydroperoxides in the atmosphere, which generates OH radicals and leads to secondary organic aerosol, thereby affecting the oxidative capacity of the atmosphere and ultimately the climate.

  13. Theoretical study for ICRF sustained LHD type p-{sup 11}B reactor

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Tsuguhiro (ed.)

    2003-04-01

    This is a summary of the workshop on 'Theoretical Study for ICRF Sustained LHD Type p-{sup 11}B Reactor' held in National Institute for Fusion Science (NIFS) on July 25, 2002. In the workshop, study of LHD type D-{sup 3}He reactor is also reported. A review concerning the advanced nuclear fusion fuels is also attached. This review was reported at the workshop of last year. The development of the p-{sup 11}B reactor research which uses the LHD magnetic field configuration has been briefly summarized in section 1. In section 2, an integrated report on advanced nuclear fusion fuels is given. Ignition conditions in a D-{sup 3}He helical reactor are summarized in section 3. 0-dimensional particle and power balance equations are solved numerically assuming the ISS95 confinement law including a confinement factor ({gamma}{sub HH}). It is shown that high average beta plasma confinement, a large confinement factor ({gamma}{sub HH} > 3) and the hot ion mode (T{sub i}/T{sub e} > 1.4) are necessary to achieve the ignition of the D-{sup 3}He helical reactor. Characteristics of ICRF sustained p-{sup 11}B reactor are analyzed in section 4. The nuclear fusion reaction rate < {sigma}{upsilon} > is derived assuming a quasilinear plateau distribution function (QPDF) for protons, and an ignition condition of p-{sup 11}B reactor is shown to be possible. The 3 of the presented papers are indexed individually. (J.P.N.)

  14. A Experimental and Theoretical Study of High - High-Efficiency Sirens.

    Science.gov (United States)

    Pla, Frederic Ghislain

    High-intensity, high-efficiency sound sources are needed for acoustic agglomeration of particle-laden aerosols in power plant flues and for combustion enhancement. The theory of the linear model is reviewed and shown to be in strong disagreement with experimental results. The experimental evaluation of sirens is then discussed. It is shown that high sound pressure levels strongly affect the evaluation of the performance of high-intensity sound sources. The mechanical design of an experimental and a full-size siren is presented. Tunable inlet chambers are included to minimize the acoustic power radiated backward in the siren. The experimental results show that tunable inlets are most effective at low pressure ratios and low frequencies. The main acoustic losses are due to the sound radiated backward into the siren chamber, the acoustic boundary-layer, the clearance between rotor and stator, and the finite-amplitude character of the acoustic wave. A theoretical study of the sound generation mechanism in sirens is then presented. The various sound attenuation mechanisms are reviewed and a low frequency numerical solution for the frequency response is given which includes arbitrary attenuation, dispersion, horn shape, and mean flow. Next finite-amplitude sound propagation in a horn is studied. Results are presented that agree very well with experimental data. Important nonlinear phenomena such as shock formation, acoustic saturation, and distortion of initially non-sinusoidal finite-amplitude waves are discussed. Finally, a new siren design methodology is presented, including a step-by-step discussion on how to minimize the acoustic losses.

  15. Strongly nonlinear dynamics and acoustics of coupled granular sonic vacua: Theoretical and experimental studies

    Science.gov (United States)

    Hasan, Md Arif

    these nonlinear energy transfer mechanisms are addressed in the present work, and their potential for future predictive designs of highly discontinuous and adaptive granular acoustic metamaterials for shock wave redirection and control are discussed. Then we focus on another class of granular acoustic metamaterials, namely, one-dimensional single or coupled granular chains embedded in elastic matrix, and present experimental and theoretical studies on pulse transmission and non-linear energy exchange in these systems. Three different matrices are considered in the experiments: Poly-di-methyl-siloxane (PDMS), polyurethane and geopolymer. Specifically, we examine two rows of granular chains embedded in elastic matrix and show that when an impulse is applied to one of the chains, the resulting pulse gets partially transferred to a neighboring chain and energy gets distributed among the entire embedded granular network. Based on our experimental measurements we validate a theoretical model and then use it for predictive design. Then, we experimentally study and verify the existence of acoustic pass- and stop-bands in harmonically excited embedded granular chains, and prove the existence of traveling breathers in these systems. We report a very rich structure of nonlinear acoustic phenomena in these highly discontinuous and strongly nonlinear granular metamaterials, and prove conclusively that traveling breathers are realized robustly in granular chains embedded in three widely different types of matrices, over wide frequency and energy ranges. In addition to experimentally confirming prior theoretical predictions regarding the existence of breathers in these media, we provide a new avenue for exploring the highly complex dynamics and acoustics of granular metamaterials for a variety of practical applications. Finally, we study the propagatory and oscillatory dynamics of two-dimensional coupled granular networks with discontinuous lateral boundary conditions. We numerically

  16. User profile modeling for building recommendation systems: a theoretical study and state of the art

    Directory of Open Access Journals (Sweden)

    BARTH, F. J.

    2010-12-01

    Full Text Available The goal of this tutorial is to describe and synthesize the concepts and techniques used in the design of recommendation systems that can deal with user profiles. The development of such recommendation systems requires solutions of two sub problems: (i the creation and maintenance of user profile, and; (ii the appropriate use of user profiles. This work is a theoretical tutorial on this subject. This is a useful text for people who are interested in the theoretical foundations of modeling user profile and recommendation systems. This text presents illustrative diagrams that summarize the main components used in the modeling of user profiles

  17. A theoretical study of the cohesion of noble gases on graphite.

    Science.gov (United States)

    Bichoutskaia, Elena; Pyper, Nicholas C

    2008-01-14

    The interactions of the noble gases with a graphene sheet are investigated theoretically. The short range repulsive interaction between the noble gas and each carbon atom is described using Hartree-Fock atomic densities and a local density functional theory with the exchange functional corrected for the finite range of the interaction by introducing a Rae-type correction depending on the effective number of electrons. The long range interactions are introduced as the sum of the Axilrod-Teller triple-dipole interaction plus the dipole-dipole and dipole-quadrupole dispersive attractions damped according to the theory of Jacobi and Csanak. The energy arising from the interactions between the permanent quadrupoles on the carbon atoms with the dipole they induce on the noble gas is negligible, being nonzero only on account of the atomistic structure of graphene. The mobile and delocalized nature of the graphene pi electrons causes the effective number of electrons to be around 500 rather than that of 12 appropriate for a system of entirely localized interactions with individual carbon atoms. Inclusion of the Axilrod-Teller term is required to obtain reliable predictions for the binding energies and equilibrium geometries. Absorption of a noble gas atom is predicted to occur at the site above the center of a six membered ring although this is preferred over two other sites by only about 5 meV. The methods presented for generating all the potentials can be applied to derive the interactions between any ion and carbon atom in the wall of a single-walled nanotube. Knowledge of these interactions is required to study the alkali halide nanocrystals encapsulated in single-walled carbon nanotubes of current interest.

  18. Emission energy of azole-based ionic iridium(III) complexes: a theoretical study.

    Science.gov (United States)

    Pla, Paula; Junquera-Hernández, José M; Bolink, Henk J; Ortí, Enrique

    2015-05-14

    A theoretical density functional theory study has been performed on different families of cationic cyclometallated Ir(III) complexes with the general formula [Ir(C^N)2(N^N)](+) and azole-based ligands. The goal was to investigate the effect that the number and position of the nitrogen atoms of the azole ring have on the electronic structure and emission wavelength of the complex. The increase in the number of nitrogen atoms changes the relative energy of the HOMO and LUMO levels and leads to a gradual shift in the emission wavelength that can be larger than 100 nm. The direction of the shift however depends on the ligand in which the azole ring is introduced. The emission shifts to bluer wavelengths when the azole forms part of the cyclometallating C^N ligands, whereas it shifts to the red when the 5-membered ring is incorporated into the ancillary N^N ligand. The position of the nitrogen atoms in the azole ring also plays an important role in determining the emission energy. Complexes with phenyl-azole C^N ligands bearing a nitrogen in the azole position to which the phenyl is linked show a markedly blue-shifted emission compared to complexes with the same number of nitrogen atoms in the azole ring and bearing a carbon atom in that position. Therefore, when comparing the emission properties of azole-based [Ir(C^N)2(N^N)](+) complexes, not only the number of nitrogen atoms of the azole but also their position in the ring and the ligand where the azole ring is incorporated should be taken into account.

  19. Theoretical study of catalytic mechanism for single-site water oxidation process.

    Science.gov (United States)

    Lin, Xiangsong; Hu, Xiangqian; Concepcion, Javier J; Chen, Zuofeng; Liu, Shubin; Meyer, Thomas J; Yang, Weitao

    2012-09-25

    Water oxidation is a linchpin in solar fuels formation, and catalysis by single-site ruthenium complexes has generated significant interest in this area. Combining several theoretical tools, we have studied the entire catalytic cycle of water oxidation for a single-site catalyst starting with [Ru(II)(tpy)(bpm)(OH(2))](2+) (i.e., [Ru(II)-OH(2)](2+); tpy is 2,2':6',2''-terpyridine and bpm is 2,2'-bypyrimidine) as a representative example of a new class of single-site catalysts. The redox potentials and pK(a) calculations for the first two proton-coupled electron transfers (PCETs) from [Ru(II)-OH(2)](2+) to [Ru(IV) = O](2+) and the following electron-transfer process to [Ru(V) = O](3+) suggest that these processes can proceed readily in acidic or weakly basic conditions. The subsequent water splitting process involves two water molecules, [Ru(V) = O](3+) to generate [Ru(III)-OOH](2+), and H(3)O(+) with a low activation barrier (~10 kcal/mol). After the key O-O bond forming step in the single-site Ru catalysis, another PECT process oxidizes [Ru(III)-OOH](2+) to [Ru(IV)-OO](2+) when the pH is lower than 3.7. Two possible forms of [Ru(IV)-OO](2+), open and closed, can exist and interconvert with a low activation barrier (catalytic cycle. This understanding is helpful in the design of new catalysts for water oxidation.

  20. Surface composition of materials used as catalysts for methanol steam reforming: a theoretical study.

    Science.gov (United States)

    Lim, Kok Hwa; Moskaleva, Lyudmila V; Rösch, Notker

    2006-08-11

    PdZn (1:1) alloy is assumed to be the active component of a promising catalyst for methanol steam reforming. Using density functional calculations on periodic supercell slab models, followed by atomistic thermodynamics modeling, we study the chemical composition of the surfaces PdZn(111) and, as a reference, Cu(111) in contact with water and hydrogen at conditions relevant to methanol steam reforming. For the two surfaces, we determine similar maximum adsorption energies for the dissociative adsorption of H(2), O(2), and the molecular adsorption of H(2)O. These reactions are calculated to be exothermic by about -40, -320, and -20 kJ mol(-1), respectively. Using a thermodynamic analysis based on theoretically predicted adsorption energies and vibrational frequencies, we determine the most favorable surface compositions for given pressure windows. However, surface energy plots alone cannot provide quantitative information on individual coverages in a system of coupled adsorption reactions. To overcome this limitation, we employ a kinetic model, from which equilibrium surface coverages of H, O, OH, and H(2)O are derived. We also discuss the sensitivity of our results and the ensuing conclusions with regard to the model surfaces employed and the inaccuracies of our computational method. Our kinetic model predicts surfaces of both materials, PdZn and Cu, to be essentially adsorbate-free already from very low values of the partial pressure of H(2). The model surfaces PdZn(111) and Cu(111) are predicted to be free of water-related adsorbates for a partial H(2) pressure greater than 10(-8) and 10(-5) atm, respectively.

  1. Theoretical and Experimental Study of a Numerical Aperture for Multimode PCS Fiber Optics Using an Imaging Technique

    Science.gov (United States)

    Saman, Q. Mawlud; Nahlah, Q. Muhamad

    2012-11-01

    We study theoretically and experimentally the properties of numerical aperture (NA) of multimode graded-index plastic core silica (PCS) fibers by using an image technique. A He-Ne laser at wavelength 632.8 nm and output power 1 mW is used as the transmitter light source. The output beam images and intensity profiles of an optical fiber are investigated by using an imaging technique. The laser beam profiles captured by a sensitive digital Nikon camera are processed and analyzed by using a Gaussian intensity distribution in a 2D graph. A MathCAD 14 program is used for converting the image of the laser output beam into data. The theoretical and experimental values of the numerical aperture for the used optical fiber in this study are found to be 0.5 and 0.4924, respectively. The theoretical value of V-number is also calculated to be approximately 2482.

  2. Theoretical and experimental study of the dark signal in CMOS image sensors affected by neutron radiation from a nuclear reactor

    Science.gov (United States)

    Xue, Yuanyuan; Wang, Zujun; He, Baoping; Yao, Zhibin; Liu, Minbo; Ma, Wuying; Sheng, Jiangkun; Dong, Guantao; Jin, Junshan

    2017-12-01

    The CMOS image sensors (CISs) are irradiated with neutron from a nuclear reactor. The dark signal in CISs affected by neutron radiation is studied theoretically and experimentally. The Primary knock-on atoms (PKA) energy spectra for 1 MeV incident neutrons are simulated by Geant4. And the theoretical models for the mean dark signal, dark signal non-uniformity (DSNU) and dark signal distribution versus neutron fluence are established. The results are found to be in good agreement with the experimental outputs. Finally, the dark signal in the CISs under the different neutron fluence conditions is estimated. This study provides the theoretical and experimental evidence for the displacement damage effects on the dark signal CISs.

  3. Theoretical study of the transverse acoustic phonons of GaSb at ...

    Indian Academy of Sciences (India)

    Abstract. We have investigated the phonon dispersion curves and one-phonon density of states up to the pressure of 8 GPa using a theoretical model, namely the rigid ion model. The transverse acoustic phonons as a function of pressure have been compared with the recently measured inelastic neutron scattering data ...

  4. Theoretical study of relative width of photonic band gap for the 3-D ...

    Indian Academy of Sciences (India)

    ... of refractive index and relative radius of the photonic band gap for the fcc closed packed 3-D dielectric microstructure are reported and comparison of experimental observations and theoretical predictions are given. This work is useful for the understanding of photonic crystals and occurrence of the photonic band gap.

  5. Theoretical studies on the stability of the salts formed by DTDO with ...

    Indian Academy of Sciences (India)

    Georgiadou D G, Vasilopoulou M and Argitis P 2014. Chem. Phys. Lett. 601 63. 18. Glendening E, Badenhoop J, Reed A, Carpenter J,. Bohmann J, Morales C and Weinhold F, NBO, Ver- sion 50, Theoretical Chemistry Institute, University of. Wisconsin, Madison, WI (2001). 19. Lu T and Chen F 2012 J. Comput. Chem.

  6. Inertial confinement fusion for energy: overview of the ongoing experimental, theoretical and numerical studies

    Science.gov (United States)

    Jacquemot, S.

    2017-10-01

    This paper provides an overview of the results presented at the 26th IAEA Fusion Energy Conference in the field of inertial confinement fusion for energy, covering its various experimental, numerical/theoretical and technological facets, as well as the different paths towards ignition that are currently followed worldwide.

  7. Study on the Theoretical Foundation of Business English Curriculum Design Based on ESP and Needs Analysis

    Science.gov (United States)

    Zhu, Wenzhong; Liu, Dan

    2014-01-01

    Based on a review of the literature on ESP and needs analysis, this paper is intended to offer some theoretical supports and inspirations for BE instructors to develop BE curricula for business contexts. It discusses how the theory of need analysis can be used in Business English curriculum design, and proposes some principles of BE curriculum…

  8. Teacher Participation in Stress Management through Different Theoretical Lenses: A Study Conducted in the Mahikeng Area

    Science.gov (United States)

    Pelser, A. M. F.; van Wyk, C.

    2016-01-01

    The purpose of the research reported in this article was to place the known facts of the topic of teacher participation in stress management in the context of management and leadership in education. The emphasis in the conceptual and theoretical framework was on showing points of connection between leadership and management on the one hand and…

  9. A theoretical study of the MgNC/MgCN isomerization in the electronic ground state

    Czech Academy of Sciences Publication Activity Database

    Bludský, Ota; Špirko, Vladimír; Odaka, T. E.; Jensen, P.; Hirano, T.

    695/696, - (2004), s. 219-226 ISSN 0022-2860 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4055905 Keywords : isomerization * electronic ground state * STIRAP Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.200, year: 2004

  10. Final Report May 1, 2012 to May 31, 2015: "Theoretical Studies in Elementary Particle Physics"

    Energy Technology Data Exchange (ETDEWEB)

    Collins, John C. [Pennsylvania State Univ., State College, PA (United States); Roiban, Radu [Pennsylvania State Univ., State College, PA (United States)

    2015-08-19

    This final report summarizes work at Penn State University from May 1, 2012 to May 31, 2015. The work was in theoretical elementary particle physics. Many new results in perturbative QCD, in string theory, and in related areas were obtained, with a substantial impact on the experimental program.

  11. Theoretical Perspectives of Male Sexual Abuse: Conceptualization of a Case Study

    Science.gov (United States)

    Diamanduros, Terry; Cosentino, Clare E.; Tysinger, P. Dawn; Tysinger, Jeffrey A.

    2012-01-01

    The purpose of this article is to demonstrate the traumatic impact that sexual abuse can have on a young male's development by addressing mediating dispositions that can render a child vulnerable to the effects of sexual abuse. Consideration is given to three different theoretical perspectives that are not exclusive to male victims but shed light…

  12. Studies of formation and content of the term ‘logistics activities’: theoretical aspects

    OpenAIRE

    IVANOVA M.І.

    2015-01-01

    The investigation of theoretical aspects of formation and content of the term ‘logistics activities’ allowed clarifying the goals, objectives, objects, subjects and components of logistics activities. The paper has shown a system decomposition of the logistics activities at an industrial enterprise and the author’s definition of the term ‘logistics activities’.

  13. Theoretical studies of the g factors and local structure for Pt 3 in -Al ...

    Indian Academy of Sciences (India)

    3 are theoretically investigated from the perturbation formulas of the factors for a 57 ion in trigonal symmetry. The Pt3+ impurity is found to experience an outward displacement by about 0.18 Å away from the centre of the oxygen ...

  14. The theoretical preconditions for problem situation realization while studying information technology at school

    Directory of Open Access Journals (Sweden)

    Ольга Александровна Прусакова

    2012-03-01

    Full Text Available Within the framework of modern pedagogy and educational practice there have been worked out and realized various theoretical conceptions, theories, educational approaches including humanistic, personality-oriented, activity-oriented, competence-oriented. One of such approaches to education and personality development is the problem-solving approach.

  15. Institutions policies and soil degradation:theoretical examinations and case studies in Southeast China

    NARCIS (Netherlands)

    Tan, S.; Qu Futian,; Huang Xianjin,; Heerink, N.B.M.

    2004-01-01

    Southeast China is one of the severe soil degradation areas in China. Taking this area for example, this paper examines theoretically the impact of some important institutional arrangements and policies like land management pattern, the rural off-farm employment, land property change and changes in

  16. Enhancing evidence use in public health nutrition policymaking: theoretical insights from a New Zealand case study.

    Science.gov (United States)

    Field, P; Gauld, R; Lawrence, M

    2016-11-25

    Enhancing the use of evidence in policymaking is critical to addressing the global burden of nutrition-related disease. Whilst the public health nutrition community has embraced evidence-informed policymaking, their approach of defining relevant evidence and evaluating policy has not brought about major shifts in policymaking. This article uses a public health nutrition case study to refine a novel theory-informed framework for enhancing the use of evidence in government public health nutrition policymaking. Our aim is to contribute insights from evidence-informed policy to the emerging paradigm in public health nutrition policymaking. An enquiry framework informed by three groups of theories underpinning evidence-informed policy was used to explore the role of socially mediated processes on the use of evidence. A public health nutrition case study on food marketing to New Zealand children was conducted to refine the framework. Interview data collected from 54 individuals representing four key policy stakeholder groups, policymakers, academics, and food industry and non-government organisations were analysed using deductive and inductive thematic analysis. To enhance theoretical robustness, an alternative hypothesis of political explanations for evidence use was explored alongside the enquiry framework. We found the prevailing political climate influenced the impact of advocacy for evidence inclusive processes at the meta-policy and policymaking process levels and in policy community relationships. Low levels of awareness of the impact of these processes on evidence use and uncoordinated advocacy resulted in the perpetuation of ad hoc policymaking. These findings informed refinements to the enquiry framework. Our study highlights the role advocates can play in shifting government public health nutrition policymaking systems towards enhanced use of evidence. Our Advocacy for Evidence Use framework argues for a three-channel approach to advocacy for using evidence in

  17. Zwitterionic conformers of pyrrolysine and their interactions with metal ions--a theoretical study.

    Science.gov (United States)

    Das, Gunajyoti

    2013-08-01

    A total of 16 pyrrolysine conformers in their zwitterionic forms are studied in gas and simulated aqueous phase using a polarizable continuum model (PCM). These conformers are selected on the basis of our study on the intrinsic conformational properties of non-ionic pyrrolysine molecule in gas phase [Das and Mandal (2013) J Mol Model 19:1695-1704]. In aqueous phase, the stable zwitterionic pyrrolysine conformers are characterized by full geometry optimization and vibrational frequency calculations using B3LYP/6-311++G(d,p) level of theory. Single point calculations are also carried out at MP2/6-311++G(d,p) level. Characteristic intramolecular hydrogen bonds present in each conformer, their relative energies, theoretically predicted vibrational spectra, rotational constants and dipole moments are systematically reported. The calculated relative energy range of the conformers at B3LYP/6-311++G(d,p) level is 5.19 kcal mol(-1) whereas the same obtained by single point calculations at MP2/6-311++G(d,p) level is 4.58 kcal mol(-1). A thorough analysis reveals that four types of intramolecular H-bonds are present in the conformers; all of which play key roles in determining the energetics and in imparting the observed conformations to the conformers. The vibrational frequencies are found to shift invariably toward the lower side of frequency scale corresponding to the presence of the H-bonds. This study also points out that conformers with diverse structural motifs may differ in their thermodynamical stability by a narrow range of relative energy. The effects of metal coordination on the relative stability order and structural features of the conformers are examined by complexing five zwitterionic conformers of pyrrolysine with Cu(+2) through their carboxylate groups. The interaction enthalpies and Gibbs energies, rotational constants, vibrational frequencies and dipole moments of the metal complexes calculated at B3LYP level are also reported. The zwitterionic

  18. Radical model of arsenic(III) toxicity: theoretical and EPR spin trapping studies.

    Science.gov (United States)

    Zamora, Pedro L; Rockenbauer, Antal; Villamena, Frederick A

    2014-05-19

    Arsenic is one of the most environmentally significant pollutants and a great global health concern. Although a growing body of evidence suggests that reactive oxygen species (ROS) mediate the mechanism of arsenic toxicity, the exact mechanism remains elusive. In this study, we examine the capacity of trivalent arsenic species arsenous acid (iAs(III)), monomethylarsonous acid (MMA(III)), and dimethylarsinous acid (DMA(III)) to generate ROS through a theoretical analysis of their structures, redox properties, and their reactivities to various ROS using a density functional theory (DFT) approach at the B3LYP/6-31+G**//B3LYP/6-31G* level of theory and by employing electron paramagnetic resonance (EPR) spin trapping studies using 5,5-dimethyl-1-pyrroline-N-oxide (DMPO) as a spin trap. Results show that the oxidized forms (As(IV)) are structurally more stable compared to the reduced forms (As(II)) that impart elongated As-O bonds leading to the formation of As(III) and hydroxide anion. Enthalpies of one-electron reduction and oxidation indicate that increasing the degree of methylation makes it harder for As(III) to be reduced but easier to be oxidized. The order of increasing favorability for arsenical activation by ROS is O2 redox pathways with concomitant generation of radicals. This is followed by MMA(III) and by iAs(III) being the least favorable. Spin trapping studies showed a higher propensity for methylated arsenicals to generate radicals than iAs(III) upon treatment with H2O2. However, in the presence of Fe(II,III), all showed radical generation where MMA(III) gave predominantly C-centered adducts, while acidified iAs (III) and DMA(III) gave primarily HO-adducts, and their formation was affected in the presence of SOD suggesting a As(III)-OO/OOH radical intermediate. Therefore, our results suggest a basis for the increased redox activity of methylated arsenicals that can be applied to the observed trends in arsenic methylation and toxicity in biological systems.

  19. Theoretical studies of oxides relevant to the combustion of fossil fuels

    Science.gov (United States)

    Hicks, Jason Michael

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

  20. Twisted amides: X-ray crystallographic and theoretical study of two acylated glycolurils with aromatic substituents

    Science.gov (United States)

    Matta, Chérif F.; Cow, Christopher N.; Harrison, Paul H. M.

    2003-11-01

    X-ray crystallography and theoretical analysis were applied to explore the molecular basis for the efficient and selective Claisen-like condensations of diacylglycolurils. The crystal structures of 1-acetyl-6-benzoyl-3,4,7,8-tetramethylglycoluril ( 4b), and of 1-(3'-oxo-3'-phenylpropionyl)-3,4,7,8-tetramethylglycoluril ( 5b), the product of base-promoted intramolecular condensation of 4b, were obtained by X-ray diffraction. The acetyl (Ac) group in 4b is essentially coplanar with the attached tetrahydroimidazolone ring of the glycoluril core ( τ=7°), while the benzoyl (Bz) group is twisted by τ=45° relative to a plane through the ring to which it is bonded. Product 5b contains a flat amide ( τ=7°). Ab initio energy optimizations of the experimental structures for 4b and 5b give optimized geometries which are not dramatically altered, suggesting that crystal packing effects are small. An atoms-in-molecules study of the delocalization of the Fermi hole reveals that electrons in the Bz CO group of 4b are delocalized into the phenyl ring as well as into the urea moiety of the glycoluril core. This effect stabilizes the Bz over the Ac carbonyl group, and accounts for selective twisting of the Bz group. The Laplacian of the electron density reveals a non-bonded valence shell charge concentration at O of the Ac group, corresponding to a lone-pair region, aligned with a charge depletion in the valence shell of the Bz CO carbon [∠(C15-O16⋯C18)=113°]. The angle of approach [∠(O16⋯C18O19)] is 100°, equal to the angle for ideal nucleophilic attack on a carbonyl group. Oxygen atom O16 is thus poised to attack C18; only the O16⋯C18 distance (3.248 Å) seems to prevent reaction. These results suggest that the same distance restraint may prevent O-acylation in the enolate intermediate 6b derived from 4b. By contrast, the transition state for C-acylation, leading from 6b towards product 5b requires a different geometry, which may explain the

  1. The Sit-and-Wait Hypothesis in Bacterial Pathogens: A Theoretical Study of Durability and Virulence

    Science.gov (United States)

    Wang, Liang; Liu, Zhanzhong; Dai, Shiyun; Yan, Jiawei; Wise, Michael J.

    2017-01-01

    The intriguing sit-and-wait hypothesis predicts that bacterial durability in the external environment is positively correlated with their virulence. Since its first proposal in 1987, the hypothesis has been spurring debates in terms of its validity in the field of bacterial virulence. As a special case of the vector-borne transmission versus virulence tradeoff, where vector is now replaced by environmental longevity, there are only sporadic studies over the last three decades showing that environmental durability is possibly linked with virulence. However, no systematic study of these works is currently available and epidemiological analysis has not been updated for the sit-and-wait hypothesis since the publication of Walther and Ewald’s (2004) review. In this article, we put experimental evidence, epidemiological data and theoretical analysis together to support the sit-and-wait hypothesis. According to the epidemiological data in terms of gain and loss of virulence (+/-) and durability (+/-) phenotypes, we classify bacteria into four groups, which are: sit-and-wait pathogens (++), vector-borne pathogens (+-), obligate-intracellular bacteria (--), and free-living bacteria (-+). After that, we dive into the abundant bacterial proteomic data with the assistance of bioinformatics techniques in order to investigate the two factors at molecular level thanks to the fast development of high-throughput sequencing technology. Sequences of durability-related genes sourced from Gene Ontology and UniProt databases and virulence factors collected from Virulence Factor Database are used to search 20 corresponding bacterial proteomes in batch mode for homologous sequences via the HMMER software package. Statistical analysis only identified a modest, and not statistically significant correlation between mortality and survival time for eight non-vector-borne bacteria with sit-and-wait potentials. Meanwhile, through between-group comparisons, bacteria with higher host

  2. Theoretical study of the decomposition pathways and products of C5- perfluorinated ketone (C5 PFK

    Directory of Open Access Journals (Sweden)

    Yuwei Fu

    2016-08-01

    give the formation of IV a, IV b and products of CF3 + CF-CF3 in pathway IV. Although IV a is dominant to a lesser extent due to its relative high energy barrier, its complicated decomposition pathway V was also studied and CF3, C = CF2 as well as C-CF3 species were found as the ultimate products. To complete the decomposition of C5 PFK, pathway V I of Ic decomposition was fully explored and the final products were obtained. Therefore, the integrate decomposition scheme of C5 PFK was proposed, which contains six pathways and forty-eight species (including all the reactants, products and transition states. This work is hopeful to lay a theoretical basis for the insulating properties of C5 PFK.

  3. The Sit-and-Wait Hypothesis in Bacterial Pathogens: A Theoretical Study of Durability and Virulence.

    Science.gov (United States)

    Wang, Liang; Liu, Zhanzhong; Dai, Shiyun; Yan, Jiawei; Wise, Michael J

    2017-01-01

    The intriguing sit-and-wait hypothesis predicts that bacterial durability in the external environment is positively correlated with their virulence. Since its first proposal in 1987, the hypothesis has been spurring debates in terms of its validity in the field of bacterial virulence. As a special case of the vector-borne transmission versus virulence tradeoff, where vector is now replaced by environmental longevity, there are only sporadic studies over the last three decades showing that environmental durability is possibly linked with virulence. However, no systematic study of these works is currently available and epidemiological analysis has not been updated for the sit-and-wait hypothesis since the publication of Walther and Ewald's (2004) review. In this article, we put experimental evidence, epidemiological data and theoretical analysis together to support the sit-and-wait hypothesis. According to the epidemiological data in terms of gain and loss of virulence (+/-) and durability (+/-) phenotypes, we classify bacteria into four groups, which are: sit-and-wait pathogens (++), vector-borne pathogens (+-), obligate-intracellular bacteria (--), and free-living bacteria (-+). After that, we dive into the abundant bacterial proteomic data with the assistance of bioinformatics techniques in order to investigate the two factors at molecular level thanks to the fast development of high-throughput sequencing technology. Sequences of durability-related genes sourced from Gene Ontology and UniProt databases and virulence factors collected from Virulence Factor Database are used to search 20 corresponding bacterial proteomes in batch mode for homologous sequences via the HMMER software package. Statistical analysis only identified a modest, and not statistically significant correlation between mortality and survival time for eight non-vector-borne bacteria with sit-and-wait potentials. Meanwhile, through between-group comparisons, bacteria with higher host-mortality are

  4. The Sit-and-Wait Hypothesis in Bacterial Pathogens: A Theoretical Study of Durability and Virulence

    Directory of Open Access Journals (Sweden)

    Liang Wang

    2017-11-01

    Full Text Available The intriguing sit-and-wait hypothesis predicts that bacterial durability in the external environment is positively correlated with their virulence. Since its first proposal in 1987, the hypothesis has been spurring debates in terms of its validity in the field of bacterial virulence. As a special case of the vector-borne transmission versus virulence tradeoff, where vector is now replaced by environmental longevity, there are only sporadic studies over the last three decades showing that environmental durability is possibly linked with virulence. However, no systematic study of these works is currently available and epidemiological analysis has not been updated for the sit-and-wait hypothesis since the publication of Walther and Ewald’s (2004 review. In this article, we put experimental evidence, epidemiological data and theoretical analysis together to support the sit-and-wait hypothesis. According to the epidemiological data in terms of gain and loss of virulence (+/- and durability (+/- phenotypes, we classify bacteria into four groups, which are: sit-and-wait pathogens (++, vector-borne pathogens (+-, obligate-intracellular bacteria (--, and free-living bacteria (-+. After that, we dive into the abundant bacterial proteomic data with the assistance of bioinformatics techniques in order to investigate the two factors at molecular level thanks to the fast development of high-throughput sequencing technology. Sequences of durability-related genes sourced from Gene Ontology and UniProt databases and virulence factors collected from Virulence Factor Database are used to search 20 corresponding bacterial proteomes in batch mode for homologous sequences via the HMMER software package. Statistical analysis only identified a modest, and not statistically significant correlation between mortality and survival time for eight non-vector-borne bacteria with sit-and-wait potentials. Meanwhile, through between-group comparisons, bacteria with higher

  5. Observational and theoretical study of the point sources of very high energy gamma-ray emission

    Science.gov (United States)

    Babyk, Iurii

    2017-04-01

    The study of the sky using the most energetic photons plays a crucial role in detecting and exploring high-energy phenomena in the Universe. Observations conducted over recent years with new ground-based and space-borne gamma-ray instruments reveal that the universe is full of extreme accelerators, i.e., objects with surprisingly high efficiency for acceleration of electrons. In particular such an efficient acceleration is observed in gamma-ray-loud binary (GRLB) systems. GRLBs are a newly identified class of X-ray binaries in which interaction of an outflow from the compact object with the wind and radiation emitted by a companion star leads to the production of very-high-energy gamma-ray emission. Only five such systems have been firmly detected as persistent or regularly variable TeV gamma-ray emitters. All GRLBs detected in the TeV energy range contain a hot, young star and exhibit variable or periodic emission at multiple wavelengths across the electromagnetic spectrum. Details of the physical mechanism of the high-energy activity of GRLBs are not clear yet. Broad multi-wavelength observations are crucial to reveal the characteristic energies of the relativistic wind and better understanding of the nature of these sources. It looks quite possible that all these systems can be understood within the "hidden pulsar" model, and the observed differences are due to the different sizes of the system. In my work, I concentrate on the X-ray and gamma-ray emission observed from gamma-ray binaries PSR B1259-63 and LS I +61 303 with Suzaku, XMM-Newton, Swift, Chandra and Fermi observatories. In PSR B1259-63, the compact source is a young 48 ms radio pulsar orbiting Be-type star with period of 3.4 years. During my studies, I have been intensively involved in the analysis of the results of two multi-wavelength campaigns organized in 2010 and 2014 during the periastron passages in this system. These observations reveal complex spectral variability of the source as it passes

  6. Theoretical Study of the Effect of Enamel Parameters on Laser-Induced Surface Acoustic Waves in Human Incisor

    Science.gov (United States)

    Yuan, Ling; Sun, Kaihua; Shen, Zhonghua; Ni, Xiaowu; Lu, Jian

    2015-06-01

    The laser ultrasound technique has great potential for clinical diagnosis of teeth because of its many advantages. To study laser surface acoustic wave (LSAW) propagation in human teeth, two theoretical methods, the finite element method (FEM) and Laguerre polynomial extension method (LPEM), are presented. The full field temperature values and SAW displacements in an incisor can be obtained by the FEM. The SAW phase velocity in a healthy incisor and dental caries is obtained by the LPEM. The methods and results of this work can provide a theoretical basis for nondestructive evaluation of human teeth with LSAWs.

  7. Theoretical and experimental study of inverted annular film boiling and regime transition during reflood transients

    Science.gov (United States)

    Mohanta, Lokanath

    from single tube experiments. The root mean square error in predicting the FLECHT-SEASET data is 20% whereas for single tube data it is 12%. In previous studies, the transition criterion from the IAFB to the ISFB regime is purely empirical. In this work, a theoretical stability analysis of a liquid jet co-flowing with its vapor in a tube is carried out to seek a better understanding of the underlying physics of the regime transition. The effect of heat and mass transfer at the interface is included in the stability analysis. Also, the effect of viscous force is included in the stability analysis, by employing the viscous potential flow method. The wavelength that is responsible for breakup of the liquid core in IAFB is predicted in the present analysis and is compared with the adiabatic experiments of IAFB from the literature. The effects of various controlling parameters including the relative Weber number, vapor Reynolds number, velocity ratio, density ratio and viscosity ratio of vapor and liquid are studied to understand the physics of transition. Finally a physics-based heat transfer model is proposed for heat transfer in the ISFB regime using the wavelength obtained from the stability analysis. Keywords: Inverted annular film boiling, Two-phase heat transfer, Subcooled flow film boiling, Inverted slug film boiling, Regime transition, Void fraction in post CHF regime, Rod bundle, Spacer grid, Stability, Two-phase flow, Kelvin-Helmholtz instability, Capillary instability, Co-axial jets, Viscous potential flow, Interfacial heat and mass transfer.

  8. A first theoretical study on the origin of the metal-mediated regioselective opening of 2,3-epoxy alcohols.

    NARCIS (Netherlands)

    Infante, Ivan; Bonini, Carlo; Lelj, Francesco; Righi, Giuliana

    2003-01-01

    Hybrid density functional theory (B3LYP) method allows the study of the role of metal ions (Li(+)) in the regioselective opening of 2,3-epoxy alcohols with lithium halides (Cl, Br, I) to the corresponding halohydrins. The theoretical results largely confirm the experimental results, especially with

  9. Experimental and theoretical studies of the low-lying electronic states of the simplest benzylic amide [2]catenane

    NARCIS (Netherlands)

    Brouwer, A.M.; Buma, W.J.; Zwier, J.M.; Fanti, M.; Fustin, C.A.; Leigh, D.A.; Murphy, A.; Rudolf, P.; Zerbetto, F.

    1998-01-01

    The lowest electronically excited states of the simplest benzylic amide [2]catenane (1) have been studied by a combination of experimental and theoretical techniques. Experimentally, steady-state and transient absorption spectra, emission spectra, and the optoacoustic response in solution have been

  10. Null tests of nonlocal gravity with multi-axis gravity gradiometers in elliptic orbits: A theoretical study

    Science.gov (United States)

    Bao, Qianzong; Qiang, Li-E.

    2017-08-01

    A theoretical study of testing nonlocal gravity in its Newtonian regime with gravity gradient measurements in space is given. For certain solutions of the modification to Newton’s law in nonlocal gravity, a null test and a lower bound on related parameters may be given with future high precision multi-axis gravity gradiometers along elliptic orbits.

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

    Science.gov (United States)

    Matsumoto, Mitsuko

    2015-01-01

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

  12. A Qualitative Study of Motivation to Read for Pleasure with Adolescent Struggling Readers Using a Theoretical Model: How to Begin?

    Science.gov (United States)

    Fisher, Gary A.

    2013-01-01

    A mixed method study explored a theoretical model that employed, combined, and added to the theories of self-determination, the reading engagement perspective, and the four-phase model of interest to motivate adolescent struggling readers to read for pleasure. The model adds to the existing body of research because it specifies an instructional…

  13. Theoretical Model of Professional Competence Development in Dual-Specialty Students (On the Example of the "History, Religious Studies" Specialty)

    Science.gov (United States)

    Karimova, A. E.; Amanova, A. S.; Sadykova, A. M.; Kuzembaev, N. E.; Makisheva, A. T.; Kurmangazina, G. Zh.; Sakenov, Janat

    2016-01-01

    The article explores the significant problem of developing a theoretical model of professional competence development in dual-specialty students (on the example of the "History, Religious studies" specialty). In order to validate the specifics of the professional competence development in dual-specialty students (on the example of the…

  14. Psychology of a subject-spatial environment: main trends in theoretical and experimental studies of foreign scholar

    OpenAIRE

    Panyukova Yu. G.

    2016-01-01

    The subject matter of this article is the analysis of the psychological studies presented in the Journal of Environmental Psychology. The purpose of the article is to define the main areas of theoretical and experimental research in contemporary foreign psychology related to subject-spatial environment

  15. Sample correlations of infinite variance time series models: an empirical and theoretical study

    Directory of Open Access Journals (Sweden)

    Jason Cohen

    1998-01-01

    Full Text Available When the elements of a stationary ergodic time series have finite variance the sample correlation function converges (with probability 1 to the theoretical correlation function. What happens in the case where the variance is infinite? In certain cases, the sample correlation function converges in probability to a constant, but not always. If within a class of heavy tailed time series the sample correlation functions do not converge to a constant, then more care must be taken in making inferences and in model selection on the basis of sample autocorrelations. We experimented with simulating various heavy tailed stationary sequences in an attempt to understand what causes the sample correlation function to converge or not to converge to a constant. In two new cases, namely the sum of two independent moving averages and a random permutation scheme, we are able to provide theoretical explanations for a random limit of the sample autocorrelation function as the sample grows.

  16. Theoretical and experimental study of the light deflection by a frequency modulated ultrasonic wave

    Science.gov (United States)

    Guessoum, A.; Laouar, N.; Ferria, K.

    2017-12-01

    A formula that describes angular excursion variation of an acousto-optical deflector is theoretically demonstrated and experimentally confirmed. This deflector is obtained using a laser beam interaction with a frequency modulated ultrasonic sinusoidal wave in a liquid medium. The obtained results show that each diffracted order position varies sinusoidally around its central position, in the same rhythm as the modulating signal. Moreover, the scanning frequency of the diffraction order increases linearly according to the modulating signal frequency. Furthermore, the increase in the frequency excursion leads to the increase of the angular excursion. All the theoretical results are confirmed experimentally. Finally, the frequency modulation index has been easily obtained with good precision using experimental measurements of the diffracted order angular excursion.

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

    Directory of Open Access Journals (Sweden)

    Urade Yoshiro

    2017-01-01

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

  18. The synthesis, characterization and theoretical study of nano tetrabuthylammonium trichloroiodoaluminate (III

    Directory of Open Access Journals (Sweden)

    shahriar Ghammamy

    2012-10-01

    Full Text Available There is provided a nano aluminate complex that has a quaternary ammonium cation. This nano system has an equal molar ratio of Al to N that has been prepared by reaction of an organic salt R+X- such as [(CH34NBr], and a Lewis acid such as AlCl3, compounds. The synthesized compound was characterized by IR, Mass, X-Ray diffraction measurements. In addition, the structure of synthesized compound was optimized at the theoretical level of the Moller-Plesser perturbations of the second order (MP2, with LanL2DZ basis set and molecular specifications such as band length and angle were extracted using Gaussian 98 program. Theoretical data show good agreement with the experimental result.

  19. [Experimental and theoretical studies on radiation protective effect of a lighter non-lead protective apron].

    Science.gov (United States)

    Takano, Yoshihisa; Okazaki, Keiichiro; Ono, Koji; Kai, Michiaki

    2005-07-20

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

  20. Theoretical study of the noble metals on semiconductor surfaces and Ti-base shape memory alloys

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Yungui [Iowa State Univ., Ames, IA (United States)

    1994-07-27

    The electronic and structural properties of the (√3 x√3) R30° Ag/Si(111) and (√3 x √3) R30° Au/Si(111) surfaces are investigated using first principles total energy calculations. We have tested almost all experimentally proposed structural models for both surfaces and found the energetically most favorable model for each of them. The lowest energy model structure of the (√3 x √3) R30° Ag/Si(111) surface consists of a top layer of Ag atoms arranged as ``honeycomb-chained-trimers`` lying above a distorted ``missing top layer`` Si(111) substrate. The coverage of Ag is 1 monolayer (ML). We find that the honeycomb structure observed in STM images arise from the electronic charge densities of an empty surface band near the Fermi level. The electronic density of states of this model gives a ``pseudo-gap`` around the Fermi level, which is consistent with experimental results. The lowest energy model for the (√3 x √3) R30° Au/Si(111) surface is a conjugate honeycomb-chained-trimer (CHCT-1) configuration which consists of a top layer of trimers formed by 1 ML Au atoms lying above a ``missing top layer`` Si(111) substrate with a honeycomb-chained-trimer structure for its first layer. The structures of Au and Ag are in fact quite similar and belong to the same class of structural models. However, small variation in the structural details gives rise to quite different observed STM images, as revealed in the theoretical calculations. The electronic charge density from bands around the Fermi level for the (√3 x √3) R30°, Au/Si(111) surface also gives a good description of the images observed in STM experiments. First principles calculations are performed to study the electronic and structural properties of a series of Ti-base binary alloys TiFe, TiNi, TiPd, TiMo, and TiAu in the B2 structure.

  1. Laser Spectroscopic and Theoretical Studies of Encapsulation Complexes of Calix[4]arene

    Energy Technology Data Exchange (ETDEWEB)

    Kaneko, Shohei; Inokuchi, Yoshiya; Ebata, Takayuki; Apra, Edoardo; Xantheas, Sotiris S.

    2011-10-13

    The complexes between the host calix[4]arene (C4A) and various guest molecules such as NH3, N2, CH4, and C2H2 have been investigated via experimental and theoretical methods. The S1-S0 electronic spectra of these guest-host complexes are observed by mass-selected resonant two-photon ionization (R2PI) and laser induced fluorescence (LIF) spectroscopy. The infrared (IR) spectra of the complexes formed in molecular beams are obtained by IR-UV double resonance (IR-UV DR) and IR photodissociation (IRPD) spectroscopy. The supramolecular structures of the complexes are investigated by electronic structure methods (density functional and second order perturbation theory). The current results for the various molecular guests are put in perspective with the previously reported ones for the C4A-Rare Gas (Rg) (Phys. Chem. Chem. Phys. 2007, 126, 141101) and C4A-H2O complexes (J. Phys. Chem. A, 2010, 114, 2967). The electronic spectra of the complexes of C4A with N2, CH4 and C2H2 exhibit red-shifts of similar magnitudes with the ones observed for the C4A-Rg complexes, whereas the complexes of C4A with H2O and NH3 show much larger red-shifts. Most of the IR-UV DR spectra of the complexes, except for C4A-C2H2, show a broad hydrogen bonded OH stretching band with a peak at ~3160 cm-1. The analysis of the experimental results, in agreement with the ones resulted from the electronic structure calculations, suggest that C4A preferentially forms endo-complexes with all the guest species reported in this study. We discuss the similarities and differences of the structures, binding energies and the nature of the interaction between the C4A host and the various guest species. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy

  2. Theoretical study on O $\\cdots $ Br and O $\\cdots $ Cl halogen ...

    Indian Academy of Sciences (India)

    In this work, theoretical calculations were carried out using B3LYP/6-31++G∗∗, MP2/6-31++G∗∗ and MP2/aug-cc-pVDZ methods on a series of O ⋯ X halogen bonds between CH2O andCH3CHO as halogen bond acceptor with X-Y (X = Cl, Br; Y = CF3, CF2 H, CFH2, CN, CCH, CCCN) as halogen bond donors.

  3. Stability of Porous Platinum Nanoparticles: Combined In Situ TEM and Theoretical Study

    DEFF Research Database (Denmark)

    Chang, Shery L. Y.; Barnard, Amanda S.; Dwyer, Christian

    2012-01-01

    Porous platinum nanoparticles provide a route for the development of catalysts that use less platinum without sacrificing catalytic performance. Here, we examine porous platinum nanoparticles using a combination of in situ transmission electron microscopy and calculations based on a first-princip...... voids with increasing temperature, as predicted by the theoretical calculations, shows excellent agreement with the experimental findings. The results indicate that hollow-structured nanoparticles with an appropriate void-to-total-volume ratio can be stable at high temperatures....

  4. Theoretical and experimental study of aparisthman: A natural product with anti-ulcer activity

    Science.gov (United States)

    Brasil, D. S. B.; Moreira, R. Y. O.; Müller, A. H.; Alves, C. N.

    Aparisthman is a furan diterpenoid with a clerodane skeleton isolated from Aparisthmium cordatum (Juss.) Bail. (Euphorbiaceae). This natural product presents significant anti-ulcer activity to the level of cimetidine (Tagamet®), a compound used for the treatment of ulcers provoked by stress. The structure of X-ray diffraction of the aparisthman was compared with theoretical calculations and the results showed that the theory is in accordance with the experimental data. The infrared (IR) and nuclear magnetic resonance (NMR) spectra also were obtained and compared with theoretical calculations. The B3LYP theory level, with the 6-31G(d,p) basis set, leads the value to the IR absorption close to the value experimentally observed. NMR theoretical obtained with HF/6-311+G(2d,p) shows little deviation of experimental results. Calculations of molecular electrostatic potential and stabilization energies suggest that the protonation of aparisthman will be able to occur on carbonyl oxygen atom (O4).

  5. A theoretical study on phase-contrast mammography with Thomson-scattering x-ray sources

    Energy Technology Data Exchange (ETDEWEB)

    De Caro, Liberato; Giannini, Cinzia; Bellotti, Roberto; Tangaro, Sabina [Istituto di Cristallografia-Consiglio Nazionale delle Ricerche (IC-CNR), via Amendola 122/O, I-70125 Bari, Italy and Istituto Nazionale Fisica Nucleare, Sezione di Bari, via Amendola 173, 70126 Bari (Italy); Istituto Nazionale Fisica Nucleare, Sezione di Bari, via Amendola 173, 70126 Bari, Italy and Dipartimento Interateneo di Fisica-M. Merlin, Universita degli Studi di Bari, via Amendola 173, 70126 Bari (Italy); Istituto Nazionale Fisica Nucleare, Sezione di Bari, via Amendola 173, 70126 Bari (Italy)

    2009-10-15

    Purpose: The x-ray transmitted beam from any material/tissue depends on the complex refractive index (n=1-{delta}+i{beta}), where {delta} is responsible for the phase shift and {beta} is for the beam attenuation. Although for human tissues, the {delta} cross section is about 1000 times greater than the {beta} ones in the x-ray energy range from 10 to 150 keV, the gain in breast tumor visualization of phase-contrast mammography (PCM) with respect to absorption contact imaging (AI) is limited by the maximum dose that can be delivered to the patient. Moreover, in-line PC imaging (PCI) is the simplest experimental mode among all available x-ray PCI techniques since no optics are needed. The latter is a fundamental requirement in order to transfer the results of laboratory research into hospitals. Alternative to synchrotron radiation sources, the implementation of relativistic Thomson-scattering (TS) x-ray sources is particularly suitable for hospital use because of their high peak brightness within a relatively compact and affordable system. In this work, the possibility to realize PCM using a TS source in a hospital environment is studied, accounting for the effect of a finite deliverable dose on the PC visibility enhancement with respect to AI. Methods: The contrast-to-noise ratio of tumor-tissue lesions in PCM has been studied on the bases of a recent theoretical model, describing image contrast formation by means of both wave-optical theory and the mutual coherence formalism. The latter is used to describe the evolution, during wave propagation, of the coherence of the wave field emitted by a TS source. The contrast-to-noise ratio for both PCI and AI has been analyzed in terms of tumor size, beam energy, detector, and source distances, studying optimal conditions for performing PCM. Regarding other relevant factors which could influence ''tumor'' visibility, the authors have assumed simplified conditions such as a spherical shape description of

  6. Theoretical and Experimental Studies of Wave Impact underneath Decks of Offshore Platforms

    Energy Technology Data Exchange (ETDEWEB)

    Baarholm, Rolf Jarle

    2001-07-01

    The main objective of this thesis has been to study the phenomenon of water impact underneath the decks of offshore platforms due to propagating waves. The emphasis has been on the impact loads. Two theoretical methods based on two-dimensional potential theory have been developed, a Wagner based method (WBM) and a nonlinear boundary element method (BEM). A procedure to account for three-dimensional effects is suggested. The deck is assumed to be rigid. Initial studies of the importance of hydroelasticity for wave loads on an existing deck structure have been performed. For a given design wave, the local structural responses were found to behave quasi-static. Global structural response has not been studied. In the Wagner based method gravity is neglected and a linear spatial distribution of the relative impact velocity along the deck is assumed. The resulting boundary value problem is solved analytically for each time step. A numerical scheme for stepping the wetted deck area in time is presented. The nonlinear boundary element method includes gravity, and the exact impact velocity is considered. The incident wave velocity potential is given a priori, and a boundary value problem for the perturbation velocity potential associated with the impact is defined. The boundary value problem is solved for each time step by applying Green's second identity. The exact boundary conditions are imposed on the exact boundaries. A Kutta condition is introduced as the fluid flow reaches the downstream end of the deck. At present, the BEM is only applicable for fixed platform decks. To validate the theories, experiments have been carried out in a wave flume. The experiments were performed in two-dimensional flow condition with a fixed horizontal deck at different vertical levels above the mean free surface. The vertical force on the deck and the wetting of the deck were the primary parameters measured. Only regular propagating waves were applied. When a wave hits the deck, the

  7. Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations

    Directory of Open Access Journals (Sweden)

    Ali Hossein Kianfar

    2017-12-01

    Full Text Available In this research, structures of M(BAE (where M = VO(IV, Zn(II, Cu(II and Ni (II, BAE = bis(acetylacetoneethylenediimine, [Ni(BFE], [Ni(BBE] and [Ni(BCE] (where BFE = bis(1,1,1-triflouroacetylacetoneethylenediimine, BBE = bis(benzoylacetoneethylenediimine and BCE = bis(3-hloroacetylacetoneethylenediimine were determined by MP2 theoretical study. The thermodynamics of the tautomerism reactions was studied and the equilibrium constant of the reactions was calculated. The optimized molecular geometry and atomic charges were calculated using MP2 method with 6-31G(d basis set and compared with the reported X-ray data. Nickel and copper complexes have a planar structure while the zinc structure shows a distorted square-planar N2O2 coordination geometry. The vanadyl structure has a square-pyramide N2O3 coordination geometry. Also the bond lengths and the bond angles were studied and compared.

  8. Theoretical study of the decomposition pathways and products of C5- perfluorinated ketone (C5 PFK)

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Yuwei; Wang, Xiaohua, E-mail: xhw@mail.xjtu.edu.cn, E-mail: mzrong@mail.xjtu.edu.cn; Li, Xi; Yang, Aijun; Wu, Yi; Rong, Mingzhe, E-mail: xhw@mail.xjtu.edu.cn, E-mail: mzrong@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, No. 28 XianNing West Road, Xi’an, Shaanxi Province 710049 (China); Han, Guohui; Lu, Yanhui [Pinggao Group Co. Ltd., Pingdingshan, Henan Province 467001 (China)

    2016-08-15

    formation of IV a, IV b and products of CF{sub 3} + CF-CF{sub 3} in pathway IV. Although IV a is dominant to a lesser extent due to its relative high energy barrier, its complicated decomposition pathway V was also studied and CF{sub 3}, C = CF{sub 2} as well as C-CF{sub 3} species were found as the ultimate products. To complete the decomposition of C5 PFK, pathway V I of Ic decomposition was fully explored and the final products were obtained. Therefore, the integrate decomposition scheme of C5 PFK was proposed, which contains six pathways and forty-eight species (including all the reactants, products and transition states). This work is hopeful to lay a theoretical basis for the insulating properties of C5 PFK.

  9. Experimental and Theoretical Studies of the Reactivity and Thermochemistry of Dicyanamide: N(CN)(2)(-).

    Science.gov (United States)

    Nichols, Charles M; Wang, Zhe-Chen; Yang, Zhibo; Lineberger, W Carl; Bierbaum, Veronica M

    2016-02-25

    Dicyanamide [N(CN)2(-)] is a common anionic component of ionic liquids, several of which have shown hypergolic reactivity upon mixing with white-fuming nitric acid. In this study, we explore the thermochemistry of dicyanamide and its reactivity with nitric acid and other molecules to gain insight into the initial stages of the hypergolic phenomenon. We have developed and utilized an electrospray ion source for our selected ion flow tube (SIFT) to generate the dicyanamide anion. We have explored the general reactivity of this ion with several neutral molecules and atoms. Dicyanamide does not show reactivity with O2, H2SO4, H2O2, DBr, HCl, NH3, N2O, SO2, COS, CO2, CH3OH, H2O, CH4, N2, CF4, or SF6 (k < 1 × 10(-12) cm(3)/s); moreover, dicyanamide does not react with N atom, O atom, or electronically excited molecular oxygen (k < 5 × 10(-12) cm(3)/s), and our previous studies showed no reactivity with H atom. However, at 0.45 Torr helium, we observe the adduct of dicyanamide with nitric acid with an effective bimolecular rate constant of 2.7 × 10(-10) cm(3)/s. Intrinsically, dicyanamide is a very stable anion in the gas phase, as illustrated by its lack of reactivity, high electron-binding energy, and low proton affinity. The lack of reactivity of dicyanamide with H2SO4 gives an upper limit for the gas-phase deprotonation enthalpy of the parent compound (HNCNCN; <310 ± 3 kcal/mol). This limit is in agreement with theoretical calculations at the MP2/6-311++G(d,p) level of theory, finding that ΔH298 K(HNCNCN) = 308.5 kcal/mol. Dicyanamide has two different proton acceptor sites. Experimental and computational results indicate that it is lower in energy to protonate the terminal nitrile nitrogen than the central nitrogen. Although proton transfer to dicyanamide was not observed for any of the acidic molecules investigated here, the calculations on dicyanamide with one to three nitric acid molecules reveal that higher-order solvation can favor exothermic proton

  10. Theoretical and experimental study of structural slow light in a microfiber coil resonator.

    Science.gov (United States)

    Ma, Cheng-Ju; Ren, Li-Yong; Xu, Yi-Ping; Wang, Ying-Li; Zhou, Hong; Fu, Hai-Wei; Wen, Jin

    2015-06-20

    In this paper, a compact slow-light microfiber coil resonator (MCR) is fabricated and the slow-light properties of it are analyzed and tested. Based on coupled-wave theory, a theoretical model for describing the slow-light propagation in the MCR is established. Experimentally, the MCR slow-light element is fabricated and its relative slow-light time delay is measured. The group velocity of the light pulse in the MCR slow-light element can be reduced to about 0.47c (c is the speed of light in vacuum) and the shape of the light pulse passing through the MCR is well preserved.

  11. Theoretical and experimental study on FBG accelerometer based on multi-flexible hinge mechanism

    Science.gov (United States)

    Qiu, Lei; Liang, Lei; Li, Dongxu; Xu, Gang

    2017-11-01

    For vibration monitoring, the accelerometers with wider measuring range and greater sensitivity are required. In order to achieve the goal, a novel FBG accelerometer based on three mass blocks and four flexible hinges have been proposed. Then the mechanical model and dynamics equations, the resonant frequency, sensitivity and cross interferences have been investigated. It is observed that the theoretical and experimental data are consistent, the measuring range and the sensitivity of the proposed accelerometer are about 50-800 Hz and 29 pm/g, respectively.

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

    Science.gov (United States)

    Carrera, Jorge; Beristain, Sergio

    2002-11-01

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

  13. Theoretical methods and design studies for NLF and HLFC swept wings at subsonic and supersonic speeds

    Science.gov (United States)

    Goradia, Suresh H.; Morgan, Harry L., Jr.

    1987-01-01

    Laminarization of the boundary layer on the surface of aircraft wings can be accomplished by the use of concepts such as Natural Laminar Flow (NLF), Laminar-Flow Control (LFC), and Hybrid Laminar-Flow Control (HLFC). Several integral boundary-layer methods were developed for the prediction of laminar, transition, and separating turbulent boundary layers. These methods were developed for use at either subsonic or supersonic speeds, have small computer execution times, and are simple to use. The theoretical equations and assumptions which form the basis of the boundary-layer method, are briefly outlined and the results of several correlation cases with exciting experimental data are presented.

  14. Some Theoretical and Methodological Problems Related to Studying the Future of Adult Education

    Directory of Open Access Journals (Sweden)

    Ilija Lavrnja

    1995-12-01

    Full Text Available The following paper first discusses some epistemological and theoretically methodological initial theses for a futurological research in education. In analysing them, the author first dwells upon different orientations and doctrines for futuro logical research work (rational detenninism and indetenninism, agnosticism and probabil· ism. This article is focusing upon possibilities and limits of hypotheses, related to the educational development in the future. In doing so, re-orientation or reconstruction of knowledge, educational phenomena and pedagogical thinking related to the education as a factor inducing individual and social development are taken into account.

  15. Electrochemical and theoretical complexation studies for Zn and Cu with individual polyphenols

    Energy Technology Data Exchange (ETDEWEB)

    Esparza, I. [Departamento de Quimica y Edafologia, Universidad de Navarra, c/ Irunlarrea s/n, 31080 Pamplona, Navarra (Spain); Salinas, I. [Departamento de Quimica y Edafologia, Universidad de Navarra, c/ Irunlarrea s/n, 31080 Pamplona, Navarra (Spain); Santamaria, C. [Departamento de Quimica y Edafologia, Universidad de Navarra, c/ Irunlarrea s/n, 31080 Pamplona, Navarra (Spain); Garcia-Mina, J.M. [INABONOS, Poligono Arazuri, 31160 Orcoyen, Navarra (Spain); Fernandez, J.M. [Departamento de Quimica y Edafologia, Universidad de Navarra, c/ Irunlarrea s/n, 31080 Pamplona, Navarra (Spain)]. E-mail: jmfdez@unav.es

    2005-07-06

    Zn and Cu interactions with three selected flavonoids (catechin, quercetin and rutin) have been electrochemically monitored. It has been shown that catechin takes one atom of metal per molecule; quercetin takes two atoms, and rutin is able to take up to three atoms. Not all ligands bind metals equally strong, and weakly bonded metals can be distinguished. Zn shows a sluggish kinetics and, at the same time, the highest conditional formation constants. The method could be applied to a real sample. Theoretical models are proposed for the most favourable compounds.

  16. Theoretical studies of possible toroidal high-spin isomers in the light-mass region

    Directory of Open Access Journals (Sweden)

    Staszczak Andrzej

    2016-01-01

    Full Text Available We review our theoretical knowledge of possible toroidal high-spin isomers in the light mass region in 28≤A≤52 obtained previously in cranked Skyrme-Hartree-Fock calculations. We report additional toroidal high-spin isomers in 56Ni with I=114ħ and 140ħ, which follow the same (multi-particle–(multi-hole systematics as other toroidal high-spin isomers. We examine the production of these exotic nuclei by fusion of various projectiles on 20Ne or 28Si as an active target in time-projection-chamber (TPC experiments.

  17. Controlled ventilation with the Mapleson D system A theoretical and experimental study.

    Science.gov (United States)

    Seeley, H F; Barnes, P K; Conway, C M

    1977-02-01

    A theoretical analysis has been performed to show the interrelationships between alveolar carbon dioxide concentration, carbon dioxide output, alveolar ventilation and fresh gas flow during controlled ventilation with the Mapleson D system. The model and forms of equation used have been substantiated by experiments in which dogs were ventilated through a coaxial version of the Mapleson D system at varying levels of fresh gas flow and alveolar ventilation. By assuming that man ventilated with this system behaves as does the dog, a nomogram has been produced to predict alveolar carbon dioxide concentrations at any levels of fresh gas flow and minute volume.

  18. Antennas for VHF/UHF personal radio: A theoretical and experimental study of characteristics and performance

    DEFF Research Database (Denmark)

    Andersen, Jørgen Bach; Hansen, Flemming

    1977-01-01

    A theoretical analysis of the characteristics of small personal radio antennas for the 68- to 470-MHz frequency range is given. Representing the human body by a simplified lossy dielectric structure, the influence of the body on the performance of the antenna is investigated in detail...... to efficiency and radiation patterns at 80, 160, and 450 MHz, and it is demonstrated how the physical length of the antenna affects the antenna performance. The design of a very short and compact personal radio antenna is described....

  19. Vibrational frequency fluctuations of ionic vibrational probe in water: Theoretical study with molecular dynamics simulation

    Science.gov (United States)

    Okuda, Masaki; Higashi, Masahiro; Ohta, Kaoru; Saito, Shinji; Tominaga, Keisuke

    2017-09-01

    The vibrational dynamics of SCN- in H2O are theoretically investigated by molecular dynamics simulations. Based on the vibrational solvatochromism theory, we calculate the frequency-frequency time correlation function of the SCN anti-symmetric stretching mode, which is characterized by time constants of 0.13 and 1.41 ps. We find that the frequency fluctuation is almost determined by the electrostatic interaction from the water molecules in the first-hydration shell. The collective dynamics of the water molecules in the first-hydration shell is found to be similar to that of bulk water, though the hydrogen bond between the ion and water molecule is very strong.

  20. Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells

    Directory of Open Access Journals (Sweden)

    Jesus Baldenebro-Lopez

    2013-01-01

    Full Text Available We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row and DZVP basis sets. This level of calculation was used to find the optimized molecular structure, the absorption spectra, the molecular orbitals energies, and the chemical reactivity parameters that arise from conceptual DFT. Solvent effects have been taken into account by an implicit approach, namely, the polarizable continuum model (PCM, using the nonequilibrium version of the IEF-PCM model.

  1. Engineering Nanoscale Polymers in Photovoltaics and Supercapacitors: Experimental and Theoretical Studies

    Science.gov (United States)

    Smolin, Yuriy Y.

    into tortuous electrode pores with aspect ratios of >10,000 while preserving the intrinsic pore structures, to retain the double layer capacitance, is very challenging. Therefore, similarly to the iCVD process, oxidative CVD (oCVD) was chosen to bypass the limited solubility of CPs to deposit thin conformal CP films onto porous electrodes. By controlling the oCVD deposition parameters, PANI films on the order of a few nm were integrated into carbide-derived-carbon (CDC) electrodes, leading to a doubling of the capacitance. This yielded a PANI-only capacitance of 690 F/g, close to the theoretical value of 750 F/g. This work also combined experiments with first-principles modeling to develop a model-guided design and optimization framework, allowing for optimal device design and the intelligent selection of polymer chemistries with minimal experimental investigations. For example, to determine the effects of PE chemistry on DSSC processes, parameter estimation and parametric sensitivity studies were conducted which indicated that a shift in the conduction band of TiO2 and a suppression of the back electron transfer at the dye-TiO2-PE interface was induced by the side group PE chemistry. Furthermore, optimal design specifications for a PE DSSC were calculated using the model, and optimally performing DSSCs were subsequently fabricated and tested, validating the model.

  2. Solvation of fluoroform and fluoroform-dimethylether dimer in liquid krypton: a theoretical cryospectroscopic study.

    Science.gov (United States)

    Kohls, Emilija; Mishev, Anastas; Pejov, Ljupčo

    2013-08-07

    A hybrid, sequential statistical physics-quantum mechanical electronic-quantum mechanical nuclei approach has been applied to study the C-H stretching frequencies of bare fluoroform dissolved in liquid krypton under cryogenic conditions (at ~130 K), as well as upon blue shifting hydrogen bonding interactions with dimethylether in the same solvent. The structure of the liquid at 130 K was generated by Monte Carlo simulations of cryogenic Kr solutions containing either fluoroform or fluoroform and dimethylether molecules. Statistically uncorrelated configurations were appropriately chosen from the equilibrated MC runs and supermolecular clusters containing solute and solvent molecules (either standalone or embedded in the "bulk" part of the solvent treated as a polarizable continuum) were subjected to quantum mechanical electronic (QMel) and subsequent quantum mechanical nuclei (QMnuc) calculations. QMel calculations were implemented to generate the in-liquid 1D intramolecular C-H stretching vibrational potential of the fluoroform moiety and subsequently in the QMnuc phase the corresponding anharmonic C-H stretching frequency was computed by diagonalization techniques. Finally, the constructed vibrational density of states histograms were compared to the experimental Raman bands. The calculated anharmonic vibrational frequency shifts of the fluoroform C-H stretching mode upon interaction with dimethylether in liquid Kr are in very good agreement with the experimental data (20.3 at MP2 level vs. 16.6 cm(-1) experimentally). Most of this relatively large frequency blue shift is governed by configurations characterized by a direct C-H···O contact between monomers. The second population detected during MC simulations, characterized by reversed orientation of the monomers, has a minor contribution to the spectral appearance. The experimentally observed trend in the corresponding bandwidths is also correctly reproduced by our theoretical approach. Solvation of the

  3. Ca2+/Mg2+ exchange in parvalbumin and other EF-hand proteins. A theoretical study.

    Science.gov (United States)

    Allouche, D; Parello, J; Sanejouand, Y H

    1999-01-15

    A remarkable conformational rearrangement occurs upon Ca2+/Mg2+ exchange in the C-terminal EF-hand site (labelled site EF or EF-4) of parvalbumin, as initially established by X-ray crystallography. Such a conformational rearrangement is characterised as follows: (i) the co-ordination number decreases from seven oxygen atoms in the Ca-loaded form to six oxygen atoms in the Mg-loaded form, the heptaco-ordination of Ca2+ corresponding with a skewed pentagonal bipyramid configuration of the seven oxygen atoms, whereas the hexaco-ordination of Mg2+ corresponds with a regular octahedral configuration of the six oxygen atoms; and (ii) Glu101, at the relative position 12 in the EF-hand loop sequence (labelled "Glu12"), acts as a bidentate ligand in the Ca-loaded form and as a monodentate ligand in the Mg-loaded form. As part of the conformational rearrangement, the chi1 dihedral angle undergoes a gauche(+) to gauche(-) transition upon substitution of Ca2+ by Mg2+, whereas the chi2 angle remains practically unchanged and the chi3 angles in both forms adopt a nearly mirror image relationship. In order to understand the molecular mechanisms underlying such a conformational rearrangement, we undertook a theoretical study using the free energy perturbation (FEP) method, starting from high-resolution crystal structures of the same parvalbumin (pike 4. 10 isoform) differing by the substitution of their two cationic sites EF-3 (or CD) and EF-4 (or EF), i.e. the 1pal structure with EF-3(Ca2+) and EF-4(Ca2+), the 4pal structure with EF-3(Ca2+) and EF-4(Mg2+). When Mg2+ is "alchemically" transformed into Ca2+ within the EF-4 site of 4pal, the conformational rearrangement of Glu12 is correctly predicted by the FEP calculation. When Ca2+ is transformed into Mg2+ within the EF-3 site of 4pal, the FEP calculation predicts the topology of the fully Mg-loaded form for which no crystallographic data is presently available. As expected, Glu62 (at the relative position 12 in EF-3 loop) is

  4. Modeling Exoplanetary Atmospheres using BART, TEA, and Drift-RHD; Theoretical studies and Observational Implications

    Science.gov (United States)

    Dobbs-Dixon, Ian

    numerous published papers, further work is needed to couple them self-consistently. Our theoretical studies focus on a number of objectives. We will start by incorporating our kinetic, non-equilibrium cloud model within BART, allowing us to obtain a consistent solution for cloud characteristics. We will further test simple parameterizations against the full solution to explore the reliability of simpler models. Utilizing Drift-RHD, we will explore the role of horizontal advection on cloud distribution, investigate the validity of 1D retrievals by comparing them to selfconsistently generated 3D models, and develop a retrieval framework for wavelengthdependent phase-curves. TEA will be enhanced with additional databases and the inclusion of condensates, providing realistic initial cloudy-model for retrievals. To explore the importance of equilibrium chemistry and exclude non-plausible chemical compositions (often the outcome of many retrieval approaches) we will relax the assumption of non-equilibrium chemistry by utilizing an analytical chemical equilibrium approach in BART. To address observations, our OBS suit for generating synthetic observations will be adapted to interface with our models, allowing us to both compare to existing observations and make predictions for future observations. With these tools, we are particularly well suited to understand discriminants between classes of models and identifying which particular set of observations could most readily distinguish cloud constituents and temperature features. The proposed research is directly relevant to the Planetary Science and Astrophysics goals through furthering our understanding of compositions, dynamics, energetics, and chemical behaviors of exoplanetary atmospheres. In addition, to maximize NASA's investment and encourage open access, we have and will continue to make all of our codes public and available to the community throughout the course of the research.

  5. Experimental and theoretical studies on the molecular properties of ciprofloxacin, norfloxacin, pefloxacin, sparfloxacin, and gatifloxacin in determining bioavailability

    OpenAIRE

    Kłosińska-Szmurło, E.; Pluciński, F. A.; Grudzień, M.; Betlejewska-Kielak, K.; Biernacka, J.; Mazurek, A. P.

    2014-01-01

    The aim of this investigation is to identify, by in silico and in vitro methods, the molecular determinants, e.g., solubility in an aqueous medium and lipophilic properties, which have an effect on the bioavailability of five selected fluoroquinolones. These properties were estimated by analysis of the electrostatic potential pattern and values of free energy of solvation as well as the partition coefficients of the studied compounds. The study is based on theoretical quantum-chemical methods...

  6. Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R

    Science.gov (United States)

    Xie, Yunfei; Li, Yan; Sun, Yingying; Wang, Heya; Qian, He; Yao, Weirong

    2012-10-01

    Ponceau 4R is used as a coloring agent in many different products, such as food, drinks, medicines, cosmetics and tobacco. However, ponceau 4R also shows carcinogenic, teratogenic and mutagenic behavior in high doses. In this work, standard Raman, theoretical Raman and surface-enhanced Raman scattering (SERS) spectra have been used to investigate ponceau 4R. More specifically, density functional theory (DFT) calculations have been used to calculate the optimized Raman spectrum of ponceau 4R at the B3LYP/6-31G(d) level. This has provided a better understanding of the optimized geometry and vibrational frequencies of this dye. In addition, the experimental spectrum of ponceau 4R has been compared with the theoretical spectrum; good agreement was obtained. Finally, it has shown that using SERS the detection limit of the ponceau 4R solution can be as low as 5 μg/mL. This has been achieved by SERS measurements of ponceau 4R on a substrate of gold nanoparticles. The SERS peaks at 1030, 1236, 1356 and 1502 cm-1 were chosen as index for semi-quantitative analysis, showing that the SERS technique provided a useful ultrasensitive method for the detection of ponceau 4R.

  7. Patient centredness in integrated care: results of a qualitative study based on a systems theoretical framework.

    Science.gov (United States)

    Lüdecke, Daniel

    2014-10-01

    Health care providers seek to improve patient-centred care. Due to fragmentation of services, this can only be achieved by establishing integrated care partnerships. The challenge is both to control costs while enhancing the quality of care and to coordinate this process in a setting with many organisations involved. The problem is to establish control mechanisms, which ensure sufficiently consideration of patient centredness. Seventeen qualitative interviews have been conducted in hospitals of metropolitan areas in northern Germany. The documentary method, embedded into a systems theoretical framework, was used to describe and analyse the data and to provide an insight into the specific perception of organisational behaviour in integrated care. The findings suggest that integrated care partnerships rely on networks based on professional autonomy in the context of reliability. The relationships of network partners are heavily based on informality. This correlates with a systems theoretical conception of organisations, which are assumed autonomous in their decision-making. Networks based on formal contracts may restrict professional autonomy and competition. Contractual bindings that suppress the competitive environment have negative consequences for patient-centred care. Drawbacks remain due to missing self-regulation of the network. To conclude, less regimentation of integrated care partnerships is recommended.

  8. Pyrolysis of methyl tert-butyl ether (MTBE). 2. Theoretical study of decomposition pathways.

    Science.gov (United States)

    Zhang, Taichang; Zhang, Lidong; Wang, Jing; Yuan, Tao; Hong, Xin; Qi, Fei

    2008-10-23

    The thermal decomposition pathways of MTBE have been investigated using the G3B3 method. On the basis of the experimental observation and theoretical calculation, the pyrolysis channels are provided, especially for primary pyrolysis reactions. The primary decomposition pathways include formation of methanol and isobutene, CH4 elimination, H2 elimination and C-H, C-C, C-O bond cleavage reactions. Among them, the formation channel of methanol and isobutene is the lowest energy pathway, which is in accordance with experimental observation. Furthermore, the secondary pyrolysis pathways have been calculated as well, including decomposition of tert-butyl radical, isobutene, methanol and acetone. The radicals play an important role in the formation of pyrolysis products, for example, tert-butyl radical and allyl radical are major precursors for the formation of allene and propyne. Although some isomers (isobutene and 1-butene, allene and propyne, acetone and propanal) are identified in our experiment, these isomerization reaction pathways occur merely at the high temperature due to their high activation energies. The theoretical calculation can explain the experimental results reported in part 1 and shed further light on the thermal decomposition pathways.

  9. Theoretical Studies of Alfven Waves and Energetic Particle Physics in Fusion Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Liu [Univ. of California, Irvine, CA (United States)

    2017-12-20

    This report summarizes major theoretical findings in the linear as well as nonlinear physics of Alfvén waves and energetic particles in magnetically confined fusion plasmas. On the linear physics, a variational formulation, based on the separation of singular and regular spatial scales, for drift-Alfvén instabilities excited by energetic particles is established. This variational formulation is then applied to derive the general fishbone-like dispersion relations corresponding to the various Alfvén eigenmodes and energetic-particle modes. It is further employed to explore in depth the low-frequency Alfvén eigenmodes and demonstrate the non-perturbative nature of the energetic particles. On the nonlinear physics, new novel findings are obtained on both the nonlinear wave-wave interactions and nonlinear wave-energetic particle interactions. It is demonstrated that both the energetic particles and the fine radial mode structures could qualitatively affect the nonlinear evolution of Alfvén eigenmodes. Meanwhile, a theoretical approach based on the Dyson equation is developed to treat self-consistently the nonlinear interactions between Alfvén waves and energetic particles, and is then applied to explain simulation results of energetic-particle modes. Relevant list of journal publications on the above findings is also included.

  10. Experimental and theoretical study of gust response for a wing store model with freeplay

    Science.gov (United States)

    Tang, Deman; Dowell, Earl H.

    2006-08-01

    An experimental delta wing/store model with freeplay in a periodic gust field has been designed and tested in the Duke wind tunnel. The wing structure is modeled theoretically using von Karman plate theory that accounts for geometric strain-displacement nonlinearities in the plate wing structure. A component modal analysis is used to derive the full structural equations of motion for the wing/store system. A 3-D time domain vortex lattice aerodynamic model including a reduced order model aerodynamic technique and a slender body aerodynamic theory for the store are also used to investigate the nonlinear aeroelastic system. The effects of the freeplay gap, the gust angle of attack and the initial conditions on the gust response are discussed. The quantitative correlations between the theory and experiment are reasonably good, but in the range of the dominant resonant frequency of this nonlinear system, i.e. at larger response amplitudes, the correlations are not good. The theoretical structural model needs to be improved to determine larger amplitude motions near the resonant frequency.

  11. Crystallographic and theoretical studies of an inclusion complex of β-cyclodextrin with fentanyl.

    Science.gov (United States)

    Ogawa, Noriko; Nagase, Hiromasa; Loftsson, Thorsteinn; Endo, Tomohiro; Takahashi, Chisato; Kawashima, Yoshiaki; Ueda, Haruhisa; Yamamoto, Hiromitsu

    2017-10-15

    The crystal structure of an inclusion complex of β-cyclodextrin (β-CD) with fentanyl was determined by single crystal X-ray diffraction analysis. The crystal belongs to the triclinic space group P1 and the complex comprises one fentanyl, two β-CD, and several water molecules. β-CD and fentanyl form a host-guest inclusion complex at a ratio of 2:1 and the asymmetric unit of the complex contains two host molecules (β-CDs) in a head-to-head arrangement that form dimers through hydrogen bonds between the secondary hydroxyl groups of β-CD and one guest molecule. Fentanyl is totally contained within the β-CD cavity and the structure of the phenylethyl part of fentanyl inside the dimeric cavity of the complex is disordered. Furthermore, theoretical molecular conformational calculations were conducted to clarify the mobility of the guest molecule in the β-CD cavity using CONFLEX software. Crystal optimization and crystal energy calculations were also conducted. The results of the theoretical calculations confirmed that the conformation of disorder part 1, which was high in occupancy by crystal structure analysis, was more stable. The phenylethyl part of fentanyl existed in several stable conformations. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. Kinetic Adsorption Study of Silver Nanoparticles on Natural Zeolite: Experimental and Theoretical Models

    Directory of Open Access Journals (Sweden)

    Alvaro Ruíz-Baltazar

    2015-12-01

    Full Text Available In this research, the adsorption capacity of Ag nanoparticles on natural zeolite from Oaxaca is presented. In order to describe the adsorption mechanism of silver nanoparticles on zeolite, experimental adsorption models for Ag ions and Ag nanoparticles were carried out. These experimental data obtained by the atomic absorption spectrophotometry technique were compared with theoretical models such as Lagergren first-order, pseudo-second-order, Elovich, and intraparticle diffusion. Correlation factors R2 of the order of 0.99 were observed. Analysis by transmission electron microscopy describes the distribution of the silver nanoparticles on the zeolite outer surface. Additionally, a chemical characterization of the material was carried out through a dilution process with lithium metaborate. An average value of 9.3 in the Si/Al ratio was observed. Factors such as the adsorption behavior of the silver ions and the Si/Al ratio of the zeolite are very important to support the theoretical models and establish the adsorption mechanism of Ag nanoparticles on natural zeolite.

  13. Phenomenological description of a three-center insertion reaction: an information-theoretic study.

    Science.gov (United States)

    Esquivel, Rodolfo O; Flores-Gallegos, Nelson; Dehesa, Jesús S; Angulo, Juan Carlos; Antolín, Juan; López-Rosa, Sheila; Sen, K D

    2010-02-04

    Information-theoretic measures are employed to describe the course of a three-center chemical reaction in terms of detecting the transition state and the stationary points unfolding the bond-forming and bond-breaking regions which are not revealed in the energy profile. The information entropy profiles for the selected reactions are generated by following the intrinsic-reaction-coordinate (IRC) path calculated at the MP2 level of theory from which Shannon entropies in position and momentum spaces at the QCISD(T)/6-311++G(3df,2p) level are determined. Several complementary reactivity descriptors are also determined, such as the dipole moment, the molecular electrostatic potential (MEP) obtained through a multipole expansion (DMA), the atomic charges and electric potentials fitted to the MEP, the hardness and softness DFT descriptors, and several geometrical parameters which support the information-theoretic analysis. New density-based structures related to the bond-forming and bond-breaking regions are proposed. Our results support the concept of a continuum of transient of Zewail and Polanyi for the transition state rather than a single state, which is also in agreement with reaction-force analyses.

  14. THEORETICAL AND METHODOLOGICAL APPROACHES TO THE STUDY OF THE IMPACT OF INFORMATION TECHNOLOGY ON SOCIAL CONNECTIONS AMONG YOUTH

    Directory of Open Access Journals (Sweden)

    Sofia Alexandrovna Zverkova

    2015-11-01

    Full Text Available The urgency is due to the virtualization of communication in modern society, especially among young people, affecting social relations and social support services. Stressed the need for a more in-depth study of network virtualization of social relations of society, due to the ambiguous consequences of this phenomenon among the youth.Purpose. Analyze classic and contemporary theoretical and methodological approaches to the study of social ties and social support in terms of technological progress.Results. The article presents a sociological analysis of theoretical and methodological approaches to the study of problems of interaction and social support among youth through strong and weak social ties in cyberspace and in the real world.Practical implications. The analysis gives the opportunity for a wide range of examining social relations in various fields of sociology, such as sociology of youth, sociology of communications.

  15. Experimental and theoretical study of particle transport in the TCV Tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Fable, E.

    2009-06-15

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

  16. Theoretical Mechanism Study on the Reaction of FOO Radical with NO

    Directory of Open Access Journals (Sweden)

    ShunLi Ou Yang

    2016-01-01

    Full Text Available The mechanism for the reaction of radical FOO with NO was investigated theoretically. The electronic structure information for the singlet potential energy surfaces (PES was obtained at the MP2/6-311+G(2df level of theory, and the single-point energies were refined by the CCSD(T/6-311+G(2df level. The rate constants as well as the pressure and temperature dependence of various product channels for the reaction are predicted. The calculated results show that starting from the energy-rich intermediate FOONOtp (IM1, at room temperature 298 K and at 1 Torr, FNO is the exclusive product which is consistent with the experimental results. The present results will be useful to gain a deep insight into the reaction mechanism of FOO + NO reaction.

  17. Theoretical Advanced Study Institute in Elementary Particle Physics: New Frontiers in Fields and Strings

    CERN Document Server

    Vieira, Pedro; DeWolfe, Oliver

    2017-01-01

    The program will consist of a pedagogical series of lectures and seminars. Lectures will be given over a four-week period, three or four lectures per day, Monday through Friday. The audience will be composed primarily of advanced theoretical graduate students. Experimentalists with a strong background in theory are also encouraged to apply. Some post-doctoral fellows will be admitted, but preference will be given to applicants who will not have received their Ph.D. before 2015. The minimum background needed to get full benefit of TASI is a knowledge of quantum field theory (including RGEs) and familiarity with the Standard Model. Some familiarity with SUSY and string theory would be helpful. We hope to provide some subsidy, but students will need partial support from other sources. Rooms, meals, and access to all facilities will be provided at reasonable rates in beautifully located dormitories at the University of Colorado.

  18. An Integrated Experimental/Theoretical Study of Structurally Related Poly-Thiophenes Used in Photovoltaic Systems

    Directory of Open Access Journals (Sweden)

    Davide Vanossi

    2016-01-01

    Full Text Available In this work, a series of eight thiophene-based polymers (exploited as “donors” in bulk heterojunction photovoltaics cells, whose structures were designed to be suitably tuned with the electronic characteristics of the [6,6]-Phenyl C61 butyric acid methyl ester (PCBM, is considered,. The electronic properties of the mono-, di-, trimeric oligomers are reckoned (at the Hartree-Fock and DFT level of the theory and compared to experimental spectroscopic and electrochemical results. Indeed, electrochemical and spectroscopic results show a systematic difference whose physical nature is assessed and related to the exciton (electron-hole binding energy ( J e , h . The critical comparison of the experimental and theoretical band gaps, i.e., the HOMO-LUMO energy difference, suggests that electrochemical and DFT values are the most suited to being used in the design of a polythiophene-based p-n junction for photovoltaics.

  19. Charge transport mechanisms of graphene/semiconductor Schottky barriers: A theoretical and experimental study

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Haijian; Liu, Zhenghui; Xu, Gengzhao; Shi, Lin; Fan, Yingmin; Yang, Hui [Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China); Xu, Ke, E-mail: kxu2006@sinano.ac.cn; Wang, Jianfeng; Ren, Guoqiang [Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China); Suzhou Nanowin Science and Technology Co., Ltd., Suzhou 215123 (China)

    2014-01-07

    Graphene has been proposed as a material for semiconductor electronic and optoelectronic devices. Understanding the charge transport mechanisms of graphene/semiconductor Schottky barriers will be crucial for future applications. Here, we report a theoretical model to describe the transport mechanisms at the interface of graphene and semiconductors based on conventional semiconductor Schottky theory and a floating Fermi level of graphene. The contact barrier heights can be estimated through this model and be close to the values obtained from the experiments, which are lower than those of the metal/semiconductor contacts. A detailed analysis reveals that the barrier heights are as the function of the interface separations and dielectric constants, and are influenced by the interfacial states of semiconductors. Our calculations show how this behavior of lowering barrier heights arises from the Fermi level shift of graphene induced by the charge transfer owing to the unique linear electronic structure.

  20. Theoretical studies on the solar cell parameters of n-C/p-Si heterojunction

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, B.; Shishodia, P.K.; Kapoor, A.; Mehra, R.M. [Department of Electronic Science, University of Delhi, South Campus, Benito Juarez Road, 110021 New Delhi (India); Krishna, K.M.; Umeno, M. [Research Center for Microstructure Devices, Nagoya Institute of Technology, 466 8555 Nagoya (Japan); Soga, T.; Jimbo, T. [Department of Environmental Technology and Urban Planning, Nagoya Institute of Technology, 466 8555 Nagoya (Japan)

    2002-01-01

    Amorphous carbon (a-C) is a potential material for the development of low cost solar cells. The heterojunction n-C/p-Si solar cell has been recently developed by Krishna et al. It has been shown that the maximum quantum efficiency (25%) appears at wavelength {lambda} (600 nm). In the present work, theoretical quantum efficiency has been calculated taking into account the contribution of hole photocurrent density, electron photocurrent density and the photocurrent within the depletion region. The variation of quantum efficiency with wavelength is found to be qualitatively similar to the experimentally observed variation. The solar cell parameters namely V{sub oc}, I{sub sc}, FF and efficiency have also been calculated and compared with the experimental values.

  1. Making sense with multimedia. A text theoretical study of a digital format integrating writing and video

    Directory of Open Access Journals (Sweden)

    Martin Engebretsen

    2006-03-01

    Full Text Available Digital text formats that allow a close interaction between writing and video represent new possibilities and challenges for the communication of educational content. What are the premises for functional and appropriate communication through web-based, multimedial text formats?This article explores the digital writing-video format from a structural, theoretical perspective. To begin with, the two media’s respective characteristics are discussed and compared as carriers of complex signs. Thereafter, the focus is upon how writing and video elements can be accommodated to web media. Finally, the article discusses the conditions for optimal co-ordination and interaction between the two media types within the framework of an integrated design. A design example is presented.

  2. Structural and spectroscopic properties of itraconazole and ketoconazole - Experimental and theoretical studies

    Science.gov (United States)

    Kujawski, Jacek; Czaja, Kornelia; Jodłowska-Siewert, Elżbieta; Dettlaff, Katarzyna; Żwawiak, Justyna; Kujawski, Radosław; Ratajczak, Tomasz; Bernard, Marek K.

    2017-10-01

    The paper compares the experimental FT-IR and UV-Vis spectra of itraconazole and ketoconazole with the DFT calculations using four different functionals. The highest conformity of the geometry of the optimized rotamer of itraconazole with the experimental data was obtained by applying the CAM-B3LYP/6-31G (d,p) level of theory whereas the M06L/6-31G (d,p) method was the most suitable for ketoconazole. The best compatibility between the experimental and theoretical UV spectra was observed with the use of CAM-B3LYP/6-31G (d,p) method for both conazoles. The reason for the difference in the UV-Vis spectra of itraconazole and ketoconazole was discussed on the basis of time-dependent DFT and natural bond orbital methods.

  3. Vibrational and theoretical studies of a sesquiterpene lactone, 11αH-dihydrozaluzanin E

    Science.gov (United States)

    Molina, José R.; Finetti, Mariela; Díaz, Oscar J.; de la Fuente, Juana R.; Jubert, Alicia

    2008-03-01

    Infrared vibrational spectrum of 11αH-dihydrozaluzanin E has been measured at room temperature and it was analyzed theoretically by means of ab initio calculations. The conformational space of the compound has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest-energy conformers of each species as obtained in the simulations. The vibrational frequencies were assigned using functional density calculations. The Molecular Electrostatic Potential Map (MEP) was obtained and analyzed. Coupling constants were calculated at ab initio level and by means of the Karplus-Calculator method and via the MestRe-J Program, chemical shifts were also calculated at ab initio level and all the results were compared with respect to experimental data. Conclusions are reported on the stereochemistry of the molecule.

  4. Experimental and theoretical study of shuttle lee-side heat transfer rates

    Science.gov (United States)

    Mruk, G. K.; Bertin, J.; Lamb, J. P.

    1975-01-01

    The experimental program which was conducted in the Calspan 96-inch hypersonic shock tunnel to investigate what effect the windward surface temperature had on the heat transfer to the leeward surface of the space shuttle orbiter is discussed. Heat-transfer distributions, surface-pressure distributions, and schlieren photographs were obtained for an 0.01-scale model of the 139 configuration space shuttle orbiter at angles-of-attack of 30 and 40 deg. Similar data were obtained for an 0.01 scale wingless model of the 139 configuration at angles-of-attack of 30 and 90 deg. Data were obtained for Mach numbers from Reynolds numbers, and surface temperatures and compared with theoretical results.

  5. A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

    Science.gov (United States)

    Hafizi, Hamid; Najafi Chermahini, Alireza; Mohammadnezhad, Gholamhossein; Teimouri, Abbas

    2015-02-01

    The adsorption of 1-phenyl-2-aminopropane (amphetamine) on the (4,4), (5,5), (6,6), and (7,7) single-walled carbon nanotubes (SWCNTs) has been theoretically investigated. The molecule has been located in different modes including parallel, perpendicular, and oblique on the outer surface of carbon nanotubes. The physisorption of amphetamine onto SWCNT sidewall is thermodynamically favored; as a consequence, it modulates the electronic properties of pristine nanotube in the vicinity of Fermi region. The adsorption energies for the parallel and oblique modes found in the range of -1.13 to -1.88 and -1.27 to -2.01 kcal/mol, respectively. Projected density of states (PDOS) and frontier orbital analysis in the vicinity of Fermi level region suggest the electronic states to be contributed from SWCNT rather than amphetamine molecule.

  6. Theoretical and Experimental Study on the Permittivity of CdTe in the Terahertz Band

    Directory of Open Access Journals (Sweden)

    Sun Wang

    2018-02-01

    Full Text Available The phonon dispersion spectrum, eigenvector, and lattice vibration frequency of cadmium telluride with a zinc blende structure have been investigated using the density functional theory, and the permittivity of cadmium telluride crystal is numerically calculated. The permittivity of the crystal is measured using the terahertz time-domain spectroscopy system. The experimental results are consistent with the theoretical calculations on the modified local density approximation, the general gradient approximation, and the modified general gradient approximation. Finally, the differences among the three approximate exchange correlation potentials indicate that in the terahertz region, the permittivity of cadmium telluride is dominantly contributed by the coupling between electron and phonon; however, the phonon frequencies of transverse wave and longitudinal wave were sensitive to electron density distribution.

  7. Theoretical study to investigate the impact of plasma parameters on the catalyst nanoparticle growth

    Science.gov (United States)

    Gupta, R.; Sharma, S. C.; Gupta, N.

    2017-05-01

    The plasma kinetics based model is adopted to elucidate the effect of plasma parameters on the nucleation and growth mechanism of catalyst nanoparticle. The present model considers the plasma processing of thin catalyst film, power equalization at the film surface, flux and kinetics of plasma species (electrons, ions, and neutrals). In our investigation, it is found that catalyst nanoparticle diameter decreases with increase in ion number density in plasma. Moreover, it is also found that catalyst film thickness significantly affect the catalyst nanoparticle size i.e., catalyst nanoparticle diameter increases with catalyst film thickness. In addition, it is observed that the substrate temperature increases during the plasma processing and finally achieve saturation. Our theoretical results are in good agreement with the experimental results.

  8. THEORETICAL AND EXPERIMENTAL STUDY OF THE DYNAMIC CHARACTERISTICS OF AXIAL BLOOD PUMPS

    Directory of Open Access Journals (Sweden)

    G. P. Itkin

    2011-01-01

    Full Text Available The article presents a theoretical analysis of the dynamic interaction of the left ventricle assist axial pump and the cardiovascular system. It is shown the axial pumps are working in conditions «left ventricle- aorta» generates a pulsed flow. The slope of the flow-pressure characteristics determine the amplitude of the pulsation. Data are confirmed in the chronic experiments on the biological models with the extracorporeal connection of the pump. The possibility of using this characteristic for the develope of the automatic control systems to ensure adequate operation of the pump in range of the physical activity of a patient ‘s physical activity. 

  9. A theoretical study of colloidal forces near an amphiphilic polymer brush

    Science.gov (United States)

    Wu, Jianzhong

    2011-03-01

    Polymer-based ``non-stick'' coatings are promising as the next generation of effective, environmentally-friendly marine antifouling systems that minimize nonspecific adsorption of extracellular polymeric substances (EPS). However, design and development of such systems are impeded by the poor knowledge of polymer-mediated interactions of biomacromolecules with the protected substrate. In this work, a polymer density functional theory (DFT) is used to predict the potential of mean force between spherical biomacromolecules and amphiphilic copolymer brushes within a coarse-grained model that captures essential nonspecific interactions such as the molecular excluded volume effects and the hydrophobic energies. The relevance of theoretical results for practical control of the EPS adsorption is discussed in terms of the efficiency of different brush configurations to prevent biofouling. It is shown that the most effective antifouling surface may be accomplished by using amphiphilic brushes with a long hydrophilic backbone and a hydrophobic end at moderate grafting density.

  10. CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALIX[4]ARENE: THEORETICAL STUDY USING AB INITIO METHOD

    Directory of Open Access Journals (Sweden)

    Hanggara Sudrajat

    2010-06-01

    Full Text Available Molecular structures were optimized for the calix[4]arene by ab initio method at the Hartree-Fock level of theory using LANL2DZ and 6-311G basis sets. Conformational equilibrium of four calix[4]arene conformers are reported. The results are compared with experiment, force field, and semiempirical molecular orbital calculations. General trends in relative stabilities of calix[4]arene decrease in following order: cone > partial-cone > 1,2-alternate > 1,3-alternate. The most stable conformer is the cone conformer that is stabilized by an array of four hydrogen bonds and these results agree with the reported experimental observations. All structures were analyzed using theoretical IR, UV-Vis, and 1H NMR spectra attributed to the conformational equilibrium at the Hartree-Fock level of theory using LANL2DZ basis set.     Keywords: ab initio calculation, calix[4]arene, conformations, cone

  11. Experimental and theoretical study of Al plasma under femtosecond laser pulses

    Energy Technology Data Exchange (ETDEWEB)

    Komarov, P S; Ashitkov, S I; Ovchinnikov, A V; Sitnikov, D S; Veysman, M E; Levashov, P R; Povarnitsyn, M E; Agranat, M B; Andreev, N E; Khishchenko, K V; Fortov, V E [Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya St. 13, Bd. 2, Moscow 125412 (Russian Federation)], E-mail: bme@ihed.ras.ru

    2009-05-29

    The amplitude and phase of the complex reflection coefficient of a weak probe laser pulse from strongly coupled Al plasma created on the surface of a metallic target by pump femtosecond laser pulses with intensities I {approx}< 10{sup 15} W cm{sup -2} were measured using femtosecond interference microscopy. A theoretical model developed for the interaction of intense ultrashort laser pulses with solid targets on the basis of a two-temperature equation of state for an irradiated substance was used for numerical simulations of the dynamics of the formation and expansion of the plasma. A comparison of the experimental data with the simulated results shows that the model is suitable up to I {approx} 10{sup 14} W cm{sup -2}. At higher intensities of the heating laser pulse, lower values of the reflection coefficient amplitude of Al plasma are observed in the experiment.

  12. Growth of polyphenyls via ion-molecule reactions: An experimental and theoretical mechanistic study

    Energy Technology Data Exchange (ETDEWEB)

    Aysina, Julia; Tosi, Paolo; Ascenzi, Daniela [Dipartimento di Fisica, Universita di Trento, Via Sommarive 14, I-38123 Povo, Trento (Italy); Maranzana, Andrea; Tonachini, Glauco [Dipartimento di Chimica, Universita di Torino, Corso Massimo D' Azeglio 48, I-10125 Torino (Italy)

    2013-05-28

    The reactivity of biphenylium cations C{sub 12}H{sub 9}{sup +} with benzene C{sub 6}H{sub 6} is investigated in a joint experimental and theoretical approach. Experiments are performed by using a triple quadruple mass spectrometer equipped with an atmospheric pressure chemical ion source to generate C{sub 12}H{sub 9}{sup +} via dissociative ionization of various isomers of the neutral precursor hydroxybiphenyl (C{sub 12}H{sub 10}O). C-C coupling reactions leading to hydrocarbon growth are observed. The most abundant ionic products are C{sub 18}H{sub 15}{sup +}, C{sub 18}H{sub 13}{sup +}, C{sub 17}H{sub 12}{sup +}, and C{sub 8}H{sub 7}{sup +}. The dependence of product ion yields on the kinetic energy of reagent ions, as well as further experiments performed using partial isotopic labelling of reagents, support the idea that the reaction proceeds via a long lived association product, presumably the covalently bound protonated terphenyl C{sub 18}H{sub 15}{sup +}. Its formation is found to be exothermic and barrierless and, therefore, might occur under the low pressure and temperature conditions typical of planetary atmospheres and the interstellar medium. Theoretical calculations have focussed on the channel leading to C{sub 8}H{sub 7}{sup +} plus C{sub 10}H{sub 8}, identifying, as the most probable fragments, the phenylethen-1-ylium cation and naphthalene, thus suggesting that the pathway leading to them might be of particular interest for the synthesis of polycyclic aromatic hydrocarbons. Both experiments and theory agree in finding this channel exoergic but hampered by small barriers of 2.7 and 3.7 kcal mol{sup -1} on the singlet potential energy surface.

  13. Theoretical Studies on Electronic States of Rh-C60. Possibility of a Room-temperature Organic Ferromagnet

    Directory of Open Access Journals (Sweden)

    K. Yamaguchi

    2004-08-01

    Full Text Available A possible mechanism for a ferromagnetic interaction in the rhombic (Rh formof C60 (Rh-C60 is suggested on the basis of theoretical studies in relation to cage distortionof the C60 unit in the polymerized 2D-plane. Band structure calculations on Rh-C60 showthat cage distortion leads to competition between diamagnetic and ferromagnetic states,which give rise to the possibility of thermally populating the ferromagnetic state.

  14. Theoretical studies of the g factors and local structure for Pt in α-Al2O3

    Indian Academy of Sciences (India)

    Theoretical studies of the g factors and local structure for Pt. 3+ in α-Al2O3. Z H ZHANG1, SYWU1,2,∗. , S X ZHANG1 and L L LI1. 1Department of Applied Physics, University of Electronic Science and Technology of China,. Chengdu 610054, People's Republic of China. 2International Centre for Materials Physics, Chinese ...

  15. Comprehensive Characterization of Palygorskite from Torrejon el Rubio (Spain) Based on Experimental Techniques and Theoretical DFT Studies

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, A.M.; Timon, V.; Cubero, J. J.; Sanchez-Ledesma, D. M.; Gutierrez-Nebot, L.; Martinez, J. J.; Romero, C.; Labajo, M.; Melon, A.; Barrios, I.

    2013-10-01

    New data about the physico-chemical, microstructural and crystal-chemical properties of the mineral paligorskite from Torrejon el Rubio (Caceres, Spain) were obtained by a combination of experimental techniques (XRD, FRX, FTIR, TG-DSC, SEM and chemical analyses), as well as geometry optimization by means of the Density Functional Theory (DFT). This study demonstrates the applicability of the mixed theoretical-experimental work to characterize and understand the properties of clay minerals used in technological applications and environmental remediation. (Author)

  16. Theoretical studies in spiral edge-flame propagation and particle hydrodynamics

    Science.gov (United States)

    Urzay, Javier

    Applied mathematics techniques are used in this investigation to gain insight into three different physical processes of current interest in combustion and fluid dynamics. The first problem addresses the propagation of spiral edge flames found in von Karman swirling flows induced in rotating porous-disk burners. In this configuration, a porous disk is spun at a constant angular velocity in an otherwise quiescent oxidizing atmosphere. Gaseous methane is injected through the disk pores and burns in a flat diffusion flame adjacent to the disk. Among other flame patterns experimentally found, a stable, rotating spiral flame is observed for sufficiently large rotation velocities and small fuel flow rates as a result of partial extinction of the underlying diffusion flame. The tip of the spiral can undergo a steady rotation for sufficiently large rotational velocities or small fuel flow rates, whereas a meandering tip in an epicycloidal trajectory is observed for smaller rotational velocities and larger fuel flow rates. A formulation of this problem is presented in the equidiffusional and thermodiffusive limits within the framework of one-step chemistry with large activation energies. Conditions for extinction of the underlying uniform diffusion flame are obtained by using activation energy asymptotics. Edge-flame propagation regimes are obtained by scaling analyses of the conservation equations and exemplified by numerical simulations of nearly straight two-dimensional edge flames near a cold porous wall in a von Karman boundary layer, for which lateral heat losses to the disk induce extinction of the trailing diffusion flame but are relatively unimportant in the front region, consistent with the existence of the cooling tail found in the experiments. The propagation dynamics of a steadily rotating spiral edge is studied in the large-core limit, for which the characteristic Markstein length is much smaller than the distance from the center at which the spiral tip is

  17. FT-Raman and FTIR spectra of photoactive aminobenzazole derivatives in the solid state: A combined experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Rodrigo Martins [Universidade Federal do Pampa, Campus Bagé, Grupo de Pesquisa em Espectroscopia de Materiais Fotônicos, 96400-970 Bagé, RS (Brazil); Rodembusch, Fabiano Severo [Universidade Federal do Rio Grande do Sul, Grupo de Pesquisa em Fotoquímica Orgânica Aplicada, Av. Bento Gonçalves 9500, CEP 91501-970 Porto Alegre, RS (Brazil); Habis, Charles [Northern Virginia Community College, Manassas, VA (United States); Moreira, Eduardo Ceretta, E-mail: eduardomoreira@unipampa.edu.br [Universidade Federal do Pampa, Campus Bagé, Grupo de Pesquisa em Espectroscopia de Materiais Fotônicos, 96400-970 Bagé, RS (Brazil)

    2014-12-15

    This study reports the experimental investigation of two photoactive aminobenzazole derivatives in the solid state by FT-Raman and Infrared Spectroscopies (FTIR) and its comparison with theoretical models. The optimized molecular structure, vibrational frequencies, and corresponding vibrational assignments of these compounds have been investigated experimentally and theoretically using Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) and Gaussian03 Software Package. The FT-Raman and FTIR spectra were acquired with high resolution and emission frequencies identified by simulating the vibrational modes. The most intense peak observed in the FT-Raman spectra is the in-plane deformation vibrational of O–H bond that could be related to the vibrational region responsible for the stabilization of the enol conformer in the ground state which undergoes ESIPT to form a keto tautomer in the excited state. Additionally, the position of the amino group played an important role on the vibrational characteristics of the studied compounds. Also, the simulations proved to be a good approach in undertaking the FTIR and FT-Raman experiments. The use of graphic correlations helps us to determine the method and basis that best fit the experimental results. - Highlights: • Structural and vibrational properties of two aminobenzazoles were reported. • Comparison between experimental techniques and theoretical models. • The position of the amino group played an important role on the vibrational characteristics of the studied compounds.

  18. Theoretical microfluidics

    DEFF Research Database (Denmark)

    Bruus, Henrik

    Microfluidics is a young and rapidly expanding scientific discipline, which deals with fluids and solutions in miniaturized systems, the so-called lab-on-a-chip systems. It has applications in chemical engineering, pharmaceutics, biotechnology and medicine. As the lab-on-a-chip systems grow...... in complexity, a proper theoretical understanding becomes increasingly important. The basic idea of the book is to provide a self-contained formulation of the theoretical framework of microfluidics, and at the same time give physical motivation and examples from lab-on-a-chip technology. After three chapters...... introducing microfluidics, the governing equations for mass, momentum and energy, and some basic flow solutions, the following 14 chapters treat hydraulic resistance/compliance, diffusion/dispersion, time-dependent flow, capillarity, electro- and magneto-hydrodynamics, thermal transport, two-phase flow...

  19. Theoretical Issues

    Energy Technology Data Exchange (ETDEWEB)

    Marc Vanderhaeghen

    2007-04-01

    The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

  20. Cabaret dancers: “Settle down in order to stay mobile?” Bridging theoretical orientations within transnational migration studies.

    Science.gov (United States)

    Dahinden, Janine

    2010-01-01

    Adopting a transnational perspective has become essential in understanding the contemporary practices taking place across borders, especially with respect to migrants. In this article, I argue that we can distinguish two theoretical orientations within transnational migration studies: one theorizing the complexity of transnational processes and focusing on established migrants settled in host countries; and the second theorizing transnational practices on the basis of different but continuous forms of mobility. Using the example of cabaret dancers in Switzerland, I show how they develop a very specific form of transnationality, which corresponds at first sight to the second theoretical orientation. Some of them are genuinely “world travelers”—they work in erotic clubs in Switzerland, Japan, or Lebanon, go home regularly to visit their families, or continue their studies. As such, their transnational morphology is highly influenced by gender as well as by the (transnational) nature of the sex industry and the opportunities and legal structure in Switzerland. Nevertheless, to remain in circulation, the dancers need to develop a kind of mobility capital, which involves, paradoxically, becoming “sedentarized” to a certain degree in Switzerland. The article thus advocates a theoretical framework that better captures the experiences of settled as well as of circulatory migrants.