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Sample records for principles hellmann-feynman molecular

  1. 1/N expansions for central potentials revisited in the light of hypervirial and Hellmann-Feynman theorems and the principle of minimal sensitivity

    International Nuclear Information System (INIS)

    Kwato Njock, M.G.; Bona, Z.; Nsangou, M.; Nana Engo, S.G.; Oumarou, B.

    1999-02-01

    The hypervirial and Hellmann-Feynman theorems are used in the methods of 1/N expansion to construct Rayleigh-Schroedinger perturbation expansion for bound-state energy eigenvalues of spherical symmetric potentials. A new iteration procedure of calculating correction terms of arbitrarily high orders is obtained for any kind of 1/N expansion. The recurrence formulas for three variants of the 1/N expansion are considered in this work, namely, the 1/n expansion, the shifted and unshifted 1/N expansions which are applied to the Gaussian and Patil potentials. As a result, their credibility could be reliably judged when account is taken of high order terms of the eigenenergies. It is also found that there is a distinct advantage in using the shifted 1/N expansion over the two other versions. However, the shifted 1/N expansion diverges for s states and in certain cases is not applicable as far as complicated potentials are concerned. In an effort to solve these problems we have incorporated the principle of minimal sensitivity in the shifted 1/N expansion as a first step toward extending the scope of applicability of that technique, and then we have tested the obtained approach to some unfavorable cases of the Patil and Hellmann potentials. The agreement between our numerical calculations and reference data is quite satisfactory. (author)

  2. Extended Hellmann-Feynman theorem for degenerate eigenstates

    Science.gov (United States)

    Zhang, G. P.; George, Thomas F.

    2004-04-01

    In a previous paper, we reported a failure of the traditional Hellmann-Feynman theorem (HFT) for degenerate eigenstates. This has generated enormous interest among different groups. In four independent papers by Fernandez, by Balawender, Hola, and March, by Vatsya, and by Alon and Cederbaum, an elegant method to solve the problem was devised. The main idea is that one has to construct and diagonalize the force matrix for the degenerate case, and only the eigenforces are well defined. We believe this is an important extension to HFT. Using our previous example for an energy level of fivefold degeneracy, we find that those eigenforces correctly reflect the symmetry of the molecule.

  3. Mean energy of some interacting bosonic systems derived by virtue of the generalized Hellmann-Feynman theorem

    Science.gov (United States)

    Fan, Hong-yi; Xu, Xue-xiang

    2009-06-01

    By virtue of the generalized Hellmann-Feynman theorem [H. Y. Fan and B. Z. Chen, Phys. Lett. A 203, 95 (1995)], we derive the mean energy of some interacting bosonic systems for some Hamiltonian models without proceeding with diagonalizing the Hamiltonians. Our work extends the field of applications of the Hellmann-Feynman theorem and may enrich the theory of quantum statistics.

  4. Integral Hellmann--Feynman analysis of nonisoelectronic processes and the determination of local ionization potentials

    International Nuclear Information System (INIS)

    Simons, G.

    1975-01-01

    The integral Hellmann--Feynmann theorem is extended to apply to nonisoelectronic processes. A local ionization potential formula is proposed, and test calculations on three different approximate helium wavefunctions are reported which suggest that it may be numerically superior to the standard difference of expectation values. Arguments for the physical utility of the new concept are presented, and an integral Hellmann--Feynman analysis of transition energies is begun

  5. Orbit-averaged quantities, the classical Hellmann-Feynman theorem, and the magnetic flux enclosed by gyro-motion

    Energy Technology Data Exchange (ETDEWEB)

    Perkins, R. J., E-mail: rperkins@pppl.gov; Bellan, P. M. [Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125 (United States)

    2015-02-15

    Action integrals are often used to average a system over fast oscillations and obtain reduced dynamics. It is not surprising, then, that action integrals play a central role in the Hellmann-Feynman theorem of classical mechanics, which furnishes the values of certain quantities averaged over one period of rapid oscillation. This paper revisits the classical Hellmann-Feynman theorem, rederiving it in connection to an analogous theorem involving the time-averaged evolution of canonical coordinates. We then apply a modified version of the Hellmann-Feynman theorem to obtain a new result: the magnetic flux enclosed by one period of gyro-motion of a charged particle in a non-uniform magnetic field. These results further demonstrate the utility of the action integral in regards to obtaining orbit-averaged quantities and the usefulness of this formalism in characterizing charged particle motion.

  6. Hellmann-Feynman theorem and the definition of forces in quantum time-dependent and transport problems

    International Nuclear Information System (INIS)

    Di Ventra, Massimiliano; Pantelides, Sokrates T.

    2000-01-01

    The conventional Hellmann-Feynman theorem for the definition of forces on nuclei is not directly applicable to quantum time-dependent and transport problems. We present a rigorous derivation of a general Hellmann-Feynman-like theorem that applies to all quantum mechanical systems and reduces to well-known results for ground-state problems. It provides a rigorous definition of forces in time-dependent and transport problems. Explicit forms of Pulay-like forces are derived and the conditions for them to be zero are identified. A practical scheme for ab initio calculations of current-induced forces is described and the study of the transfer of a Si atom between two electrodes is presented as an example. (c) 2000 The American Physical Society

  7. Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations

    Directory of Open Access Journals (Sweden)

    Trullàs J.

    2011-05-01

    Full Text Available Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both local electric field and deformation short-range damping interactions that oppose the electrically induced dipole moments. The structure and self-diffusion results are compared with those obtained by Galamba and Costa Cabral using first principles Hellmann-Feynman molecular dynamics simulations and using classical molecular dynamics of a shell model which allows only the iodide polarization

  8. Principles of molecular oncology

    National Research Council Canada - National Science Library

    Bronchud, Miguel H

    2008-01-01

    ...-threatening diseases. Many new molecularly targeted diagnostics and therapeutics described in this text, developed based on the rapid growth in our understanding of the molecular basis of cancer, already substantially improve survival of patients with previously lethal malignancies, and also improve quality of life because of fewer toxicities. Clearly re...

  9. Principles of molecular oncology

    National Research Council Canada - National Science Library

    Bronchud, Miguel H; Thomas, E. Donnall; Weatherall, D. J; Crowther, D. G

    2004-01-01

    ...-threatening diseases. Many new molecularly targeted diagnostics and therapeutics described in this text, developed based on the rapid growth in our understanding of the molecular basis of cancer, already substantially improve survival of patients with previously lethal malignancies, and also improve quality of life because of fewer toxicities. Clearly re...

  10. Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

    Science.gov (United States)

    Motta, Mario; Zhang, Shiwei

    2018-05-01

    We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.

  11. First-principles molecular dynamics for metals

    International Nuclear Information System (INIS)

    Fernando, G.W.; Qian, G.; Weinert, M.; Davenport, J.W.

    1989-01-01

    A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy of electronic states that occurs at the Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss the connection between ordinary electronic-structure calculations and molecular-dynamics simulations as well as the role of Brillouin-zone sampling. This extension should be useful not only for metallic solids but also for solids that become metals in their liquid and/or amorphous phases

  12. Molecular physics. Theoretical principles and experimental methods

    International Nuclear Information System (INIS)

    Demtroeder, W.

    2005-01-01

    This advanced textbook comprehensively explains important principles of diatomic and polyatomic molecules and their spectra in two separate, distinct parts. The first part concentrates on the theoretical aspects of molecular physics, whereas the second part of the book covers experimental techniques, i.e. laser, Fourier, NMR, and ESR spectroscopies, used in the fields of physics, chemistry, biolog, and material science. Appropriate for undergraduate and graduate students in physics and chemistry with a knowledge of atomic physics and familiar with the basics of quantum mechanics. From the contents: - Electronic States of Molecules, - Rotation, Oscillation and Potential Curves of Diatomic Molecules, - The Spectra of Diatomic Molecules, - Molecule Symmetries and Group Theory, - Rotation and Oscillations of Polyatomic Molecules, - Electronic States of Polyatomic Molecules, - The Spectra of Polyatomic Molecules, - Collapse of the Born-Oppenheimer-Approximation, Disturbances in Molecular Spectra, - Molecules in Disturbing Fields, - Van-der-Waals-Molecules and Cluster, - Experimental Techniques in Molecular Physics. (orig.)

  13. Schwinger variational principle applied to molecular photoionization

    International Nuclear Information System (INIS)

    Smith, M.E.

    1985-01-01

    A method based upon the Schwinger variational principle was developed to study molecular photoionization and electron-molecule scattering. Exact static-exchange solutions to the equations for the continuum orbitals are obtained within the Hartree-Fock approximation; and from these cross sections and angular distributions are derived for both of the above processes. This method was applied to photoionization of the valence levels of three different systems. The first application of this method is a study of the photoionization of the valence levels of NO. Next, vibrationally resolved branching ratios and vibrational state-specific asymmetry parameters for photoionization of the 5sigma level of CO are presented. Finally, a study of the photoionization of the 5sigma level of CO absorbed on a nickel surface is reported. Approximating this system by the linear triatomic molecule NiCO leads to cross sections and angular distributions which are in good agreement with experimental data

  14. Basic principles of molecular effects of irradiation.

    Science.gov (United States)

    Selzer, Edgar; Hebar, Alexandra

    2012-02-01

    In order to understand the consequences of radiation a thorough understanding of the radiobiological mechanisms of the molecular up to the clinical level is of importance. Radiobiology therefore combines the basic principles of physics as well as biology and medicine and is concerned with the action of radiation from the subcellular level up to the living organism. Topics of interest and relevance are covered in much more broadness as is possible in the short following article in the literature to which the interested reader is referred to. Classical books in this field were written by Steel et al. (1989) as well as by Hall (1994). Topics usually covered by radiobiological reviews are the classification of different types of radiation, cell cycle dependency of radiation effects, types of radiation damage and cell death, dose response curves, measurement of radiation damage, the oxygen effect, relative biological effectiveness, the influence of dose rate, and several other important research areas. This short overview will concentrate on a subset of radiobiological topics of high importance and relative novelty.

  15. Chiroptical Molecular Switches 1; Principles and Syntheses.

    NARCIS (Netherlands)

    Lange, Ben de; Jager, Wolter F.; Feringa, Bernard

    1992-01-01

    The concept and the synthesis of the basic molecules for a chiroptical molecular switch are described. This molecular switch is based on photochemical interconversion of two bistable forms of chiral sterically overcrowded olefins. A large variety of these alkenes with different properties have been

  16. Molecular automata assembly: principles and simulation of bacterial membrane construction.

    Science.gov (United States)

    Lahoz-Beltra, R

    1997-01-01

    The motivation to understand the basic rules and principles governing molecular self-assembly may be relevant to explain in the context of molecular biology the self-organization and biological functions exhibited within cells. This paper presents a molecular automata model to simulate molecular self-assembly introducing the concept of molecular programming to simulate the biological function or operation performed by an assembled molecular state machine. The method is illustrated modelling Escherichia coli membrane construction including the assembly and operation of ATP synthase as well as the assembly of the bacterial flagellar motor. Flagellar motor operation was simulated using a different approach based on state machine definition used in virtual reality systems. The proposed methodology provides a modelling framework for simulation of biological functions performed by cellular components and other biological systems suitable to be modelled as molecular state machines.

  17. Next generation extended Lagrangian first principles molecular dynamics.

    Science.gov (United States)

    Niklasson, Anders M N

    2017-08-07

    Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

  18. First principles molecular dynamics without self-consistent field optimization

    International Nuclear Information System (INIS)

    Souvatzis, Petros; Niklasson, Anders M. N.

    2014-01-01

    We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations

  19. Molecular Orbital Principles of Oxygen-Redox Battery Electrodes.

    Science.gov (United States)

    Okubo, Masashi; Yamada, Atsuo

    2017-10-25

    Lithium-ion batteries are key energy-storage devices for a sustainable society. The most widely used positive electrode materials are LiMO 2 (M: transition metal), in which a redox reaction of M occurs in association with Li + (de)intercalation. Recent developments of Li-excess transition-metal oxides, which deliver a large capacity of more than 200 mAh/g using an extra redox reaction of oxygen, introduce new possibilities for designing higher energy density lithium-ion batteries. For better engineering using this fascinating new chemistry, it is necessary to achieve a full understanding of the reaction mechanism by gaining knowledge on the chemical state of oxygen. In this review, a summary of the recent advances in oxygen-redox battery electrodes is provided, followed by a systematic demonstration of the overall electronic structures based on molecular orbitals with a focus on the local coordination environment around oxygen. We show that a π-type molecular orbital plays an important role in stabilizing the oxidized oxygen that emerges upon the charging process. Molecular orbital principles are convenient for an atomic-level understanding of how reversible oxygen-redox reactions occur in bulk, providing a solid foundation toward improved oxygen-redox positive electrode materials for high energy-density batteries.

  20. Molecular electronics: insight from first-principles transport simulations.

    Science.gov (United States)

    Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

    2010-01-01

    Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the bonding conditions of a molecule to the electrodes affect the electronic transport. Here we describe key computational ingredients and discuss these in relation to simulations for scanning tunneling microscopy (STM) experiments with C60 molecules where the experimental geometry is well characterized. We then show how molecular dynamics simulations may be combined with transport calculations to study more irregular situations, such as the evolution of a nanoscale contact with the mechanically controllable break-junction technique. Finally we discuss calculations of inelastic electron tunnelling spectroscopy as a characterization technique that reveals information about the atomic arrangement and transport channels.

  1. First Principles Modelling of Shape Memory Alloys Molecular Dynamics Simulations

    CERN Document Server

    Kastner, Oliver

    2012-01-01

    Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The investigation of shape memory alloys is a prime example in this regard. This particular class of materials exhibits strong coupling of temperature, strain and stress, determined by solid state phase transformations of their metallic lattices. The present book presents a collection of simulation studies of this behaviour. Employing conceptually simple but comprehensive models, the fundamental material properties of shape memory alloys are qualitatively explained from first principles. Using contemporary methods of molecular dynamics simulation experiments, it is shown how microscale dynamics may produce characteristic macroscopic material properties. The work is rooted in the materials sciences of shape memory alloys and  covers  thermodynamical, micro-mechanical  and crystallographical aspects. It addresses scientists in these research fields and thei...

  2. Synthetic Elucidation of Design Principles for Molecular Qubits

    Science.gov (United States)

    Graham, Michael James

    Quantum information processing (QIP) is an emerging computational paradigm with the potential to enable a vast increase in computational power, fundamentally transforming fields from structural biology to finance. QIP employs qubits, or quantum bits, as its fundamental units of information, which can exist in not just the classical states of 0 or 1, but in a superposition of the two. In order to successfully perform QIP, this superposition state must be sufficiently long-lived. One promising paradigm for the implementation of QIP involves employing unpaired electrons in coordination complexes as qubits. This architecture is highly tunable and scalable, however coordination complexes frequently suffer from short superposition lifetimes, or T2. In order to capitalize on the promise of molecular qubits, it is necessary to develop a set of design principles that allow the rational synthesis of complexes with sufficiently long values of T2. In this dissertation, I report efforts to use the synthesis of series of complexes to elucidate design principles for molecular qubits. Chapter 1 details previous work by our group and others in the field. Chapter 2 details the first efforts of our group to determine the impact of varying spin and spin-orbit coupling on T2. Chapter 3 examines the effect of removing nuclear spins on coherence time, and reports a series of vanadyl bis(dithiolene) complexes which exhibit extremely long coherence lifetimes, in excess of the 100 mus threshold for qubit viability. Chapters 4 and 5 form two complimentary halves of a study to determine the exact relationship between electronic spin-nuclear spin distance and the effect of the nuclear spins on T2. Finally, chapter 6 suggests next directions for the field as a whole, including the potential for work in this field to impact the development of other technologies as diverse as quantum sensors and magnetic resonance imaging contrast agents.

  3. Mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon-tetrachloride mixtures II: excited state hydrogen bonding structure and dynamics, infrared emission spectrum, and excited state lifetime.

    Science.gov (United States)

    Kwac, Kijeong; Geva, Eitan

    2012-03-08

    We present a mixed quantum-classical molecular dynamics study of the hydrogen-bonding structure and dynamics of a vibrationally excited hydroxyl stretch in methanol/carbon-tetrachloride mixtures. The adiabatic Hamiltonian of the quantum-mechanical hydroxyl is diagonalized on-the-fly to obtain the ground and first-excited adiabatic energy levels and wave functions which depend parametrically on the instantaneous configuration of the classical degrees of freedom. The dynamics of the classical degrees of freedom are determined by Hellmann-Feynman forces obtained by taking the expectation value of the force with respect to the ground or excited vibrational wave functions. Polarizable force fields are used which were previously shown to reproduce the experimental infrared absorption spectrum rather well, for different isotopomers and over a wide composition range [Kwac, K.; Geva, E. J. Phys. Chem. B 2011, 115, 9184]. We show that the agreement of the absorption spectra with experiment can be further improved by accounting for the dependence of the dipole moment derivatives on the configuration of the classical degrees of freedom. We find that the propensity of a methanol molecule to form hydrogen bonds increases upon photoexcitation of its hydroxyl stretch, thereby leading to a sizable red-shift of the corresponding emission spectrum relative to the absorption spectrum. Treating the relaxation from the first excited to the ground state as a nonadiabatic process, and calculating its rate within the framework of Fermi's golden rule and the harmonic-Schofield quantum correction factor, we were able to predict a lifetime which is of the same order of magnitude as the experimental value. The experimental dependence of the lifetime on the transition frequency is also reproduced. Nonlinear mapping relations between the hydroxyl transition frequency and bond length in the excited state and the electric field along the hydroxyl bond axis are established. These mapping relations

  4. Molecular Electronics: Insight from First-Principles Transport Simulations

    DEFF Research Database (Denmark)

    Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

    2010-01-01

    Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the bonding conditions of a molecule to the electrodes affect...

  5. Genomic Signal Processing: Predicting Basic Molecular Biological Principles

    Science.gov (United States)

    Alter, Orly

    2005-03-01

    Advances in high-throughput technologies enable acquisition of different types of molecular biological data, monitoring the flow of biological information as DNA is transcribed to RNA, and RNA is translated to proteins, on a genomic scale. Future discovery in biology and medicine will come from the mathematical modeling of these data, which hold the key to fundamental understanding of life on the molecular level, as well as answers to questions regarding diagnosis, treatment and drug development. Recently we described data-driven models for genome-scale molecular biological data, which use singular value decomposition (SVD) and the comparative generalized SVD (GSVD). Now we describe an integrative data-driven model, which uses pseudoinverse projection (1). We also demonstrate the predictive power of these matrix algebra models (2). The integrative pseudoinverse projection model formulates any number of genome-scale molecular biological data sets in terms of one chosen set of data samples, or of profiles extracted mathematically from data samples, designated the ``basis'' set. The mathematical variables of this integrative model, the pseudoinverse correlation patterns that are uncovered in the data, represent independent processes and corresponding cellular states (such as observed genome-wide effects of known regulators or transcription factors, the biological components of the cellular machinery that generate the genomic signals, and measured samples in which these regulators or transcription factors are over- or underactive). Reconstruction of the data in the basis simulates experimental observation of only the cellular states manifest in the data that correspond to those of the basis. Classification of the data samples according to their reconstruction in the basis, rather than their overall measured profiles, maps the cellular states of the data onto those of the basis, and gives a global picture of the correlations and possibly also causal coordination of

  6. Fluorescence Molecular Tomography: Principles and Potential for Pharmaceutical Research

    Directory of Open Access Journals (Sweden)

    Florian Stuker

    2011-04-01

    Full Text Available Fluorescence microscopic imaging is widely used in biomedical research to study molecular and cellular processes in cell culture or tissue samples. This is motivated by the high inherent sensitivity of fluorescence techniques, the spatial resolution that compares favorably with cellular dimensions, the stability of the fluorescent labels used and the sophisticated labeling strategies that have been developed for selectively labeling target molecules. More recently, two and three-dimensional optical imaging methods have also been applied to monitor biological processes in intact biological organisms such as animals or even humans. These whole body optical imaging approaches have to cope with the fact that biological tissue is a highly scattering and absorbing medium. As a consequence, light propagation in tissue is well described by a diffusion approximation and accurate reconstruction of spatial information is demanding. While in vivo optical imaging is a highly sensitive method, the signal is strongly surface weighted, i.e., the signal detected from the same light source will become weaker the deeper it is embedded in tissue, and strongly depends on the optical properties of the surrounding tissue. Derivation of quantitative information, therefore, requires tomographic techniques such as fluorescence molecular tomography (FMT, which maps the three-dimensional distribution of a fluorescent probe or protein concentration. The combination of FMT with a structural imaging method such as X-ray computed tomography (CT or Magnetic Resonance Imaging (MRI will allow mapping molecular information on a high definition anatomical reference and enable the use of prior information on tissue’s optical properties to enhance both resolution and sensitivity. Today many of the fluorescent assays originally developed for studies in cellular systems have been successfully translated for experimental studies in animals. The opportunity of monitoring molecular

  7. Common Principles of Molecular Electronics and Nanoscale Electrochemistry.

    Science.gov (United States)

    Bueno, Paulo Roberto

    2018-05-24

    The merging of nanoscale electronics and electrochemistry can potentially modernize the way electronic devices are currently engineered or constructed. It is well known that the greatest challenges will involve not only miniaturizing and improving the performance of mobile devices, but also manufacturing reliable electrical vehicles, and engineering more efficient solar panels and energy storage systems. These are just a few examples of how technological innovation is dependent on both electrochemical and electronic elements. This paper offers a conceptual discussion of this central topic, with particular focus on the impact that uniting physical and chemical concepts at a nanoscale could have on the future development of electroanalytical devices. The specific example to which this article refers pertains to molecular diagnostics, i.e., devices that employ physical and electrochemical concepts to diagnose diseases.

  8. Teaching molecular genetics: Chapter 1--Background principles and methods of molecular biology.

    Science.gov (United States)

    Knoers, Nine V A M; Monnens, Leo A H

    2006-02-01

    In this first chapter of the series "Teaching molecular genetics," an introduction to molecular genetics is presented. We describe the structure of DNA and genes and explain in detail the central dogma of molecular biology, that is, the flow of genetic information from DNA via RNA to polypeptide (protein). In addition, several basic and frequently used general molecular tools, such as restriction enzymes, Southern blotting, DNA amplification and sequencing are discussed, in order to lay the foundations for the forthcoming chapters.

  9. Teaching molecular genetics: Chapter 1--Background principles and methods of molecular biology.

    NARCIS (Netherlands)

    Knoers, N.V.A.M.; Monnens, L.A.H.

    2006-01-01

    In this first chapter of the series "Teaching molecular genetics," an introduction to molecular genetics is presented. We describe the structure of DNA and genes and explain in detail the central dogma of molecular biology, that is, the flow of genetic information from DNA via RNA to polypeptide

  10. The accuracy of molecular bond lengths computed by multireference electronic structure methods

    International Nuclear Information System (INIS)

    Shepard, Ron; Kedziora, Gary S.; Lischka, Hans; Shavitt, Isaiah; Mueller, Thomas; Szalay, Peter G.; Kallay, Mihaly; Seth, Michael

    2008-01-01

    functions for which the Hellmann-Feynman theorem can be exploited

  11. The accuracy of molecular bond lengths computed by multireference electronic structure methods

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, Ron [Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439 (United States)], E-mail: shepard@tcg.anl.gov; Kedziora, Gary S. [High Performance Technologies Inc., 2435 5th Street, WPAFB, OH 45433 (United States); Lischka, Hans [Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna (Austria); Shavitt, Isaiah [Department of Chemistry, University of Illinois, 600 S. Mathews Avenue, Urbana, IL 61801 (United States); Mueller, Thomas [Juelich Supercomputer Centre, Research Centre Juelich, D-52425 Juelich (Germany); Szalay, Peter G. [Laboratory for Theoretical Chemistry, Institute of Chemistry, Eoetvoes Lorand University, P.O. Box 32, H-1518 Budapest (Hungary); Kallay, Mihaly [Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest (Hungary); Seth, Michael [Department of Chemistry, University of Calgary, 2500 University Drive, N.W., Calgary, Alberta, T2N 1N4 (Canada)

    2008-06-16

    advantage of using variational wave functions for which the Hellmann-Feynman theorem can be exploited.

  12. First-principles study of the electronic transport properties of the anthraquinone-based molecular switch

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, P., E-mail: ss_zhaop@ujn.edu.c [School of Science, University of Jinan, Jinan 250022 (China); Liu, D.S. [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China); Department of Physics, Jining University, Qufu 273155 (China); Wang, P.J.; Zhang, Z. [School of Science, University of Jinan, Jinan 250022 (China); Fang, C.F.; Ji, G.M. [School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China)

    2011-02-15

    By applying non-equilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT), we have investigated the electronic transport properties of the anthraquinone-based molecular switch. The molecule that comprises the switch can be converted between the hydroquinone (HQ) and anthraquinone (AQ) forms via redox reactions. The transmission spectra of these two forms are remarkably distinctive. Our results show that the current through the HQ form is significantly larger than that through the AQ form, which suggests that this system has attractive potential application in future molecular switch technology.

  13. First-principles study of the electronic transport properties of the anthraquinone-based molecular switch

    International Nuclear Information System (INIS)

    Zhao, P.; Liu, D.S.; Wang, P.J.; Zhang, Z.; Fang, C.F.; Ji, G.M.

    2011-01-01

    By applying non-equilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT), we have investigated the electronic transport properties of the anthraquinone-based molecular switch. The molecule that comprises the switch can be converted between the hydroquinone (HQ) and anthraquinone (AQ) forms via redox reactions. The transmission spectra of these two forms are remarkably distinctive. Our results show that the current through the HQ form is significantly larger than that through the AQ form, which suggests that this system has attractive potential application in future molecular switch technology.

  14. [Principles for molecular identification of traditional Chinese materia medica using DNA barcoding].

    Science.gov (United States)

    Chen, Shi-Lin; Yao, Hui; Han, Jian-Ping; Xin, Tian-Yi; Pang, Xiao-Hui; Shi, Lin-Chun; Luo, Kun; Song, Jing-Yuan; Hou, Dian-Yun; Shi, Shang-Mei; Qian, Zhong-Zhi

    2013-01-01

    Since the research of molecular identification of Chinese Materia Medica (CMM) using DNA barcode is rapidly developing and popularizing, the principle of this method is approved to be listed in the Supplement of the Pharmacopoeia of the People's Republic of China. Based on the study on comprehensive samples, the DNA barcoding systems have been established to identify CMM, i.e. ITS2 as a core barcode and psbA-trnH as a complementary locus for identification of planta medica, and COI as a core barcode and ITS2 as a complementary locus for identification of animal medica. This article introduced the principle of molecular identification of CMM using DNA barcoding and its drafting instructions. Furthermore, its application perspective was discussed.

  15. Optimality principle for the coupled chemical reactions of ATP synthesis and its molecular interpretation

    Science.gov (United States)

    Nath, Sunil

    2018-05-01

    Metabolic energy obtained from the coupled chemical reactions of oxidative phosphorylation (OX PHOS) is harnessed in the form of ATP by cells. We experimentally measured thermodynamic forces and fluxes during ATP synthesis, and calculated the thermodynamic efficiency, η and the rate of free energy dissipation, Φ. We show that the OX PHOS system is tuned such that the coupled nonequilibrium processes operate at optimal η. This state does not coincide with the state of minimum Φ but is compatible with maximum Φ under the imposed constraints. Conditions that must hold for species concentration in order to satisfy the principle of optimal efficiency are derived analytically and a molecular explanation based on Nath's torsional mechanism of energy transduction and ATP synthesis is suggested. Differences of the proposed principle with Prigogine's principle are discussed.

  16. First-principles molecular dynamics simulation study on electrolytes for use in redox flow battery

    Science.gov (United States)

    Choe, Yoong-Kee; Tsuchida, Eiji; Tokuda, Kazuya; Ootsuka, Jun; Saito, Yoshihiro; Masuno, Atsunobu; Inoue, Hiroyuki

    2017-11-01

    Results of first-principles molecular dynamics simulations carried out to investigate structural aspects of electrolytes for use in a redox flow battery are reported. The electrolytes studied here are aqueous sulfuric acid solutions where its property is of importance for dissolving redox couples in redox flow battery. The simulation results indicate that structural features of the acid solutions depend on the concentration of sulfuric acid. Such dependency arises from increase of proton dissociation from sulfuric acid.

  17. First-principles and classical molecular dynamics study of threshold displacement energy in beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Vladimirov, P.V. [Institute for Applied Materials – Applied Materials Physics, Karlsruhe Institute of Technology, P.O. Box 3640, 76021 Karlsruhe (Germany); Borodin, V.A., E-mail: Borodin_VA@nrcki.ru [National Research Center “Kurchatov Institute”, 123182 Moscow (Russian Federation); NRNU MEPhI, 115409 Moscow (Russian Federation)

    2017-02-15

    Highlights: • Beryllium is a functional material of future fusion reactors. • The threshold displacement energy by fast particles is studied. • Classical and first principles simulations are used. - Abstract: Beryllium selected as a neutron multiplier material for the tritium breeding blanket of fusion reactor should withstand high doses of fast neutron irradiation. The damage produced by irradiation is usually evaluated assuming that the number of atomic displacements to the threshold displacement energy, E{sub d}, which is considered as an intrinsic material parameter. In this work the value of E{sub d} for hcp beryllium is estimated simultaneously from classical and first-principles molecular dynamics simulations. Quite similar quantitative pictures of defect production are observed in both simulation types, though the predicted displacement threshold values seem to be approximately two times higher in the first-principles approach. We expect that, after more detailed first-principles investigations, this approach can be used for scaling the damage prediction predictions by classical molecular dynamics, opening a way for more consistent calculations of displacement damage in materials.

  18. First-principles molecular dynamics study of Al/Alq3 interfaces

    Directory of Open Access Journals (Sweden)

    Kousuke Takeuchi et al

    2007-01-01

    Full Text Available We have carried out first-principles molecular dynamics simulations of Al deposition on tris (8-hydroxyquinoline aluminum (Alq3 layers to investigate atomic geometries and electronic properties of Al/Alq3 interfaces. Al atoms were ejected to Alq3 one by one with the kinetic energy of 37.4 kJ/mol, which approximately corresponds to the average kinetic energy of Al at the boiling temperature of metal Al. The first Al atom interacts with two of the three O atoms of meridional Alq3. Following Al atoms interact with Alq3 rather weakly and they tend to aggregate each other to form Al clusters. During the deposition process, Alq3 was not broken and its molecular structure remained essentially intact. At the interface, weak bonds between deposited Al atoms and N and C atoms were formed. The projected density of states (PDOS onto the Alq3 molecular orbitals shows gap states in between the highest occupied molecular orbitals (HOMOs and the lowest unoccupied molecular orbitals (LUMOs, which were experimentally observed by ultraviolet photoelectron spectroscopy (UPS and metastable atom electron spectroscopy (MAES. Our results show that even though the Alq3 molecular structure is retained, weak N–Al and C–Al bonds induce gap states.

  19. Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

    Science.gov (United States)

    Sevgen, Emre; Giberti, Federico; Sidky, Hythem; Whitmer, Jonathan K; Galli, Giulia; Gygi, Francois; de Pablo, Juan J

    2018-05-14

    We present a seamless coupling of a suite of codes designed to perform advanced sampling simulations, with a first-principles molecular dynamics (MD) engine. As an illustrative example, we discuss results for the free energy and potential surfaces of the alanine dipeptide obtained using both local and hybrid density functionals (DFT), and we compare them with those of a widely used classical force field, Amber99sb. In our calculations, the efficiency of first-principles MD using hybrid functionals is augmented by hierarchical sampling, where hybrid free energy calculations are initiated using estimates obtained with local functionals. We find that the free energy surfaces obtained from classical and first-principles calculations differ. Compared to DFT results, the classical force field overestimates the internal energy contribution of high free energy states, and it underestimates the entropic contribution along the entire free energy profile. Using the string method, we illustrate how these differences lead to different transition pathways connecting the metastable minima of the alanine dipeptide. In larger peptides, those differences would lead to qualitatively different results for the equilibrium structure and conformation of these molecules.

  20. Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics.

    Science.gov (United States)

    Medders, Gregory R; Paesani, Francesco

    2015-03-10

    Vibrational spectroscopy is a powerful technique to probe the structure and dynamics of water. However, deriving an unambiguous molecular-level interpretation of the experimental spectral features remains a challenge due to the complexity of the underlying hydrogen-bonding network. In this contribution, we present an integrated theoretical and computational framework (named many-body molecular dynamics or MB-MD) that, by systematically removing uncertainties associated with existing approaches, enables a rigorous modeling of vibrational spectra of water from quantum dynamical simulations. Specifically, we extend approaches used to model the many-body expansion of interaction energies to develop many-body representations of the dipole moment and polarizability of water. The combination of these "first-principles" representations with centroid molecular dynamics simulations enables the simulation of infrared and Raman spectra of liquid water under ambient conditions that, without relying on any ad hoc parameters, are in good agreement with the corresponding experimental results. Importantly, since the many-body energy, dipole, and polarizability surfaces employed in the simulations are derived independently from accurate fits to correlated electronic structure data, MB-MD allows for a systematic analysis of the calculated spectra in terms of both electronic and dynamical contributions. The present analysis suggests that, while MB-MD correctly reproduces both the shifts and the shapes of the main spectroscopic features, an improved description of quantum dynamical effects possibly combined with a dissociable water potential may be necessary for a quantitative representation of the OH stretch band.

  1. First-principles studies of PETN molecular crystal vibrational frequencies under high pressure

    Science.gov (United States)

    Perger, Warren; Zhao, Jijun

    2005-07-01

    The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The pressure-induced shift of the vibrational frequencies will be presented and compared with experiment. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used.

  2. First principles calculations of thermal conductivity with out of equilibrium molecular dynamics simulations

    Science.gov (United States)

    Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

    The prediction of the thermal properties of solids and liquids is central to numerous problems in condensed matter physics and materials science, including the study of thermal management of opto-electronic and energy conversion devices. We present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at non equilibrium conditions. Our formulation is based on a generalization of the approach to equilibrium technique, using sinusoidal temperature gradients, and it only requires calculations of first principles trajectories and atomic forces. We discuss results and computational requirements for a representative, simple oxide, MgO, and compare with experiments and data obtained with classical potentials. This work was supported by MICCoM as part of the Computational Materials Science Program funded by the U.S. Department of Energy (DOE), Office of Science , Basic Energy Sciences (BES), Materials Sciences and Engineering Division under Grant DOE/BES 5J-30.

  3. High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Gygi, Francois [Univ. of California, Davis, CA (United States). Dept. of Computer Science; Galli, Giulia [Univ. of Chicago, IL (United States); Schwegler, Eric [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-12-03

    This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solar energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems

  4. Equilibration and analysis of first-principles molecular dynamics simulations of water

    Science.gov (United States)

    Dawson, William; Gygi, François

    2018-03-01

    First-principles molecular dynamics (FPMD) simulations based on density functional theory are becoming increasingly popular for the description of liquids. In view of the high computational cost of these simulations, the choice of an appropriate equilibration protocol is critical. We assess two methods of estimation of equilibration times using a large dataset of first-principles molecular dynamics simulations of water. The Gelman-Rubin potential scale reduction factor [A. Gelman and D. B. Rubin, Stat. Sci. 7, 457 (1992)] and the marginal standard error rule heuristic proposed by White [Simulation 69, 323 (1997)] are evaluated on a set of 32 independent 64-molecule simulations of 58 ps each, amounting to a combined cumulative time of 1.85 ns. The availability of multiple independent simulations also allows for an estimation of the variance of averaged quantities, both within MD runs and between runs. We analyze atomic trajectories, focusing on correlations of the Kohn-Sham energy, pair correlation functions, number of hydrogen bonds, and diffusion coefficient. The observed variability across samples provides a measure of the uncertainty associated with these quantities, thus facilitating meaningful comparisons of different approximations used in the simulations. We find that the computed diffusion coefficient and average number of hydrogen bonds are affected by a significant uncertainty in spite of the large size of the dataset used. A comparison with classical simulations using the TIP4P/2005 model confirms that the variability of the diffusivity is also observed after long equilibration times. Complete atomic trajectories and simulation output files are available online for further analysis.

  5. First principles molecular dynamics of metal/water interfaces under bias potential

    Science.gov (United States)

    Pedroza, Luana; Brandimarte, Pedro; Rocha, Alexandre; Fernandez-Serra, Marivi

    2014-03-01

    Understanding the interaction of the water-metal system at an atomic level is extremely important in electrocatalysts for fuel cells, photocatalysis among other systems. The question of the interface energetics involves a detailed study of the nature of the interactions between water-water and water-substrate. A first principles description of all components of the system is the most appropriate methodology in order to advance understanding of electrochemically processes. In this work we describe, using first principles molecular dynamics simulations, the dynamics of a combined surface(Au and Pd)/water system both in the presence and absence of an external bias potential applied to the electrodes, as one would come across in electrochemistry. This is accomplished using a combination of density functional theory (DFT) and non-equilibrium Green's functions methods (NEGF), thus accounting for the fact that one is dealing with an out-of-equilibrium open system, with and without van der Waals interactions. DOE Early Career Award No. DE-SC0003871.

  6. Determination of structure and properties of molecular crystals from first principles.

    Science.gov (United States)

    Szalewicz, Krzysztof

    2014-11-18

    CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be

  7. Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

    Science.gov (United States)

    McWeeny, Roy

    2007-01-01

    Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

  8. Oxidation of InP nanowires: a first principles molecular dynamics study.

    Science.gov (United States)

    Berwanger, Mailing; Schoenhalz, Aline L; Dos Santos, Cláudia L; Piquini, Paulo

    2016-11-16

    InP nanowires are candidates for optoelectronic applications, and as protective capping layers of III-V core-shell nanowires. Their surfaces are oxidized under ambient conditions which affects the nanowire physical properties. The majority of theoretical studies of InP nanowires, however, do not take into account the oxide layer at their surfaces. In this work we use first principles molecular dynamics electronic structure calculations to study the first steps in the oxidation process of a non-saturated InP nanowire surface as well as the properties of an already oxidized surface of an InP nanowire. Our calculations show that the O 2 molecules dissociate through several mechanisms, resulting in incorporation of O atoms into the surface layers. The results confirm the experimental observation that the oxidized layers become amorphous but the non-oxidized core layers remain crystalline. Oxygen related bonds at the oxidized layers introduce defective levels at the band gap region, with greater contributions from defects involving In-O and P-O bonds.

  9. Micelle System Based on Molecular Economy Principle for Overcoming Multidrug Resistance and Inhibiting Metastasis.

    Science.gov (United States)

    Qi, Yan; Qin, Xianya; Yang, Conglian; Wu, Tingting; Qiao, Qi; Song, Qingle; Zhang, Zhiping

    2018-03-05

    The high mortality of cancer is mainly attributed to multidrug resistance (MDR) and metastasis. A simple micelle system was constructed here to codeliver doxorubicin (DOX), adjudin (ADD), and nitric oxide (NO) for overcoming MDR and inhibiting metastasis. It was devised based on the "molecular economy" principle as the micelle system was easy to fabricate and exhibited high drug loading efficiency, and importantly, each component of the micelles would exert one or more active functions. DOX acted as the main cell killing agent supplemented with ADD, NO, and d-α-tocopheryl polyethylene glycol 1000 succinate (TPGS). MDR was overcome by synergistic effects of mitochondria inhibition agents, TPGS and ADD. A TPGS-based NO donor can be used as a drug carrier, and it can release NO to enhance drug accumulation and penetration in tumor, resulting in a positive cycle of drug delivery. This DOX-ADD conjugate self-assembly system demonstrated controlled drug release, increased cellular uptake and cytotoxicity, enhanced accumulation at tumor site, and improved in vivo metastasis inhibition of breast cancer. The micelles can fully take advantage of the functions of each component, and they provide a potential strategy for nanomedicine design and clinical cancer treatment.

  10. Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Bhatia, Harsh [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Gyulassy, Attila [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ong, Mitchell [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lordi, Vincenzo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Draeger, Erik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pask, John [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pascucci, Valerio [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bremer, Peer -Timo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-09-27

    The performance of lithium-ion batteries is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact, both, the solvation and diffusivity of Li ions. In this work, we present our application of the topological techniques to extract and predict such behavior in the data generated by the first-principles molecular dynamics simulation of Li ions in an important organic solvent -ethylene carbonate. More specifically, we use the scalar topology of the electron charge density field to analyze the evolution of the solvation structures. This allows us to derive a parameter-free bond definition for lithium-oxygen bonds, to provide a quantitative measure for bond strength, and to understand the regions of influence of each atom in the simulation. This has provided new insights into how and under what conditions certain bonds may form and break. As a result, we can identify and, more importantly, predict, unstable configurations in solvation structures. This can be very useful in understanding when small changes to the atoms' movements can cause significantly different bond structures to evolve. Ultimately, this promises to allow scientists to explore lithium ion solvation and diffusion more systematically, with the aim of new insights and potentially accelerating the calculations themselves.

  11. Tunable hydrogen separation in porous graphene membrane: first-principle and molecular dynamic simulation.

    Science.gov (United States)

    Tao, Yehan; Xue, Qingzhong; Liu, Zilong; Shan, Meixia; Ling, Cuicui; Wu, Tiantian; Li, Xiaofang

    2014-06-11

    First-principle density functional theory (DFT) calculation and molecular dynamic (MD) simulation are employed to investigate the hydrogen purification performance of two-dimensional porous graphene material (PG-ESX). First, the pore size of PG-ES1 (3.2775 Å) is expected to show high selectivity of H2 by DFT calculation. Then MD simulations demonstrate the hydrogen purification process of the PG-ESX membrane. The results indicate that the selectivity of H2 over several other gas molecules that often accompany H2 in industrial steam methane reforming or dehydrogenation of alkanes (such as N2, CO, and CH4) is sensitive to the pore size of the membrane. PG-ES and PG-ES1 membranes both exhibit high selectivity for H2 over other gases, but the permeability of the PG-ES membrane is much lower than the PG-ES1 membrane because of the smaller pore size. The PG-ES2 membrane with bigger pores demonstrates low selectivity for H2 over other gases. Energy barrier and electron density have been used to explain the difference of selectivity and permeability of PG-ESX membranes by DFT calculations. The energy barrier for gas molecules passing through the membrane generally increase with the decreasing of pore sizes or increasing of molecule kinetic diameter, due to the different electron overlap between gas and a membrane. The PG-ES1 membrane is far superior to other carbon membranes and has great potential applications in hydrogen purification, energy clean combustion, and making new concept membrane for gas separation.

  12. Magnetic materials at finite temperatures: thermodynamics and combined spin and molecular dynamics derived from first principles calculations

    International Nuclear Information System (INIS)

    Eisenbach, Markus; Perera, Meewanage Dilina N.; Landau, David P; Nicholson, Don M.; Yin, Junqi; Brown, Greg

    2015-01-01

    We present a unified approach to describe the combined behavior of the atomic and magnetic degrees of freedom in magnetic materials. Using Monte Carlo simulations directly combined with first principles the Curie temperature can be obtained ab initio in good agreement with experimental values. The large scale constrained first principles calculations have been used to construct effective potentials for both the atomic and magnetic degrees of freedom that allow the unified study of influence of phonon-magnon coupling on the thermodynamics and dynamics of magnetic systems. The MC calculations predict the specific heat of iron in near perfect agreement with experimental results from 300K to above Tc and allow the identification of the importance of the magnon-phonon interaction at the phase-transition. Further Molecular Dynamics and Spin Dynamics calculations elucidate the dynamics of this coupling and open the potential for quantitative and predictive descriptions of dynamic structure factors in magnetic materials using first principles-derived simulations.

  13. Gene probes : principles and protocols [Methods in molecular biology, v. 179

    National Research Council Canada - National Science Library

    Rapley, Ralph; Aquino de Muro, Marilena

    2002-01-01

    ... of labeled DNA has allowed genes to be mapped to single chromosomes and in many cases to a single chromosome band, promoting significant advance in human genome mapping. Gene Probes: Principles and Protocols presents the principles for gene probe design, labeling, detection, target format, and hybridization conditions together with detailed protocols, accom...

  14. First principles molecular dynamics insight into acid-base chemistry of clay minerals

    International Nuclear Information System (INIS)

    Liu, Xiandong; Lu, Xiancai; Wang, Rucheng; Meijer, Evert Jan

    2012-01-01

    Document available in extended abstract form only. Microscopic knowledge on the interfaces between clay minerals (2:1- and 1:1-type) and water is critical for both understanding natural processes and guiding development of advanced hybrid materials. Due to the unique layered structures of clay minerals, their surfaces are usually grouped into basal surfaces and edge surfaces (i.e. broken surfaces). Thanks to previous studies, structures and properties of basal surfaces have been well recognized: these surfaces are terminated with siloxanes and surface Si-O six-member rings normally act as the adsorbing sites of cations. In contrast, edge surfaces are more complicated structures and have more subtle chemical properties. On these surfaces, there are a lot of dangling bonds and under ambient conditions they are usually saturated by chemically adsorbed waters. These edge groups are usually amphoteric, which is responsible to the pH dependent behaviors of many interfacial processes, such as cations complexing. For example, adsorption of heavy metal cations (e.g. Ni 2+ , Co 2+ , Zn 2+ , Cd 2+ ) on clay basal surfaces is through cation exchange mechanism and that is hardly influenced by environmental pH. In contrast, it has been well accepted that the adsorption on edge surfaces is pH-dependent. The ubiquitous isomorphic substitutions further increase the complexity of their interfacial chemistry. Due to the high heterogeneity and rather small sizes, it is quite difficult to reveal the complex interfacial chemistry with experiments alone. FPMD method (first principles molecular dynamics), a combination of density functional theory and molecular dynamics, can provide valuable information. With FPMD [1, 2] and free-energy calculation techniques [3, 4], we investigated the microscopic structures and acid chemistry of these clay-water interfaces [5, 6]. According to systematic simulations, the following has been achieved. (1) Acidity of interlayer waters. The simulations show

  15. Molecular current switch: principles and photoelectronic characterization of the model system

    Czech Academy of Sciences Publication Activity Database

    Vala, M.; Weiter, M.; Nešpůrek, Stanislav

    2005-01-01

    Roč. 15, č. 3 (2005), s. 28 ISSN 1210-7409 Institutional research plan: CEZ:AV0Z40500505 Keywords : molecular electronics * photochromism * charge transport Subject RIV: CD - Macromolecular Chemistry

  16. How many molecular subtypes? Implications of the unique tumor principle in personalized medicine.

    Science.gov (United States)

    Ogino, Shuji; Fuchs, Charles S; Giovannucci, Edward

    2012-07-01

    Cancers are complex multifactorial diseases. For centuries, conventional organ-based classification system (i.e., breast cancer, lung cancer, colon cancer, colorectal cancer, prostate cancer, lymphoma, leukemia, and so on) has been utilized. Recently, molecular diagnostics has become an essential component in clinical decision-making. However, tumor evolution and behavior cannot accurately be predicted, despite numerous research studies reporting promising tumor biomarkers. To advance molecular diagnostics, a better understanding of intratumor and intertumor heterogeneity is essential. Tumor cells interact with the extracellular matrix and host non-neoplastic cells in the tumor microenvironment, which is influenced by genomic variation, hormones, and dietary, lifestyle and environmental exposures, implicated by molecular pathological epidemiology. Essentially, each tumor possesses its own unique characteristics in terms of molecular make-up, tumor microenvironment and interactomes within and between neoplastic and host cells. Starting from the unique tumor concept and paradigm, we can better classify tumors by molecular methods, and move closer toward personalized cancer medicine and prevention.

  17. Computational challenges of large-scale, long-time, first-principles molecular dynamics

    International Nuclear Information System (INIS)

    Kent, P R C

    2008-01-01

    Plane wave density functional calculations have traditionally been able to use the largest available supercomputing resources. We analyze the scalability of modern projector-augmented wave implementations to identify the challenges in performing molecular dynamics calculations of large systems containing many thousands of electrons. Benchmark calculations on the Cray XT4 demonstrate that global linear-algebra operations are the primary reason for limited parallel scalability. Plane-wave related operations can be made sufficiently scalable. Improving parallel linear-algebra performance is an essential step to reaching longer timescales in future large-scale molecular dynamics calculations

  18. Compensation effects in molecular interactions and the quantum chemical le Chatelier principle.

    Science.gov (United States)

    Mezey, Paul G

    2015-05-28

    Components of molecular interactions and various changes in the components of total energy changes during molecular processes typically exhibit some degrees of compensation. This may be as prominent as the over 90% compensation of the electronic energy and nuclear repulsion energy components of the total energy in some conformational changes. Some of these compensations are enhanced by solvent effects. For various arrangements of ions in a solvent, however, not only compensation but also a formal, mutual enhancement between the electronic energy and nuclear repulsion energy components of the total energy may also occur, when the tools of nuclear charge variation are applied to establish quantum chemically rigorous energy inequalities.

  19. Electron transport in dipyridazine and dipyridimine molecular junctions: a first-principles investigation

    Science.gov (United States)

    Parashar, Sweta

    2018-05-01

    We present density functional theory-nonequilibrium Green’s function method for electron transport of dipyridazine and dipyridimine molecular junctions with gold, copper and nickel electrodes. Our investigation reveals that the junctions formed with gold and copper electrodes bridging dipyridazine molecule through thiol anchoring group enhance current as compared to the junctions in which the molecule and electrode were coupled directly. Further, nickel electrode displays weak decrease of current with increase of voltage at about 1.2 V. The result is fully rationalized by means of the distribution of molecular orbitals as well as shift in molecular energy levels and HOMO-LUMO gap with applied bias voltage. Our findings are compared with theoretical and experimental results available for other molecular junctions. Present results predict potential avenues for changing the transport behavior by not only changing the electrodes, but also the position of nitrogen atom and type of anchoring-atom that connect molecule and electrodes, thus extending applications of dipyridazine and dipyridimine molecule in future integrated circuits.

  20. First-principles studies on the adsorption of molecular oxygen on Ba(110) surface

    International Nuclear Information System (INIS)

    Li, S.F.; Xue Xinlian; Li Pinglin; Li Xinjian; Jia Yu

    2006-01-01

    The adsorption of O 2 on Ba(110) surface is studied with first-principles calculations based on density functional theory. Our calculations predict that O 2 may prefer to dissociative adsorption on Ba(110) surface without obvious barrier. Also our results do not support the model of charge transfer from the surface to the molecule as a bond breaking mechanism. Instead, the increasing hybridization between O 2 orbitals and the d states of Ba(110) surface may play an important role in the dissociation adsorption

  1. First-Principles Molecular Dynamics Study on Helium- filled Carbon Nanotube

    International Nuclear Information System (INIS)

    Agusta, M K; Prasetiyo, I; Saputro, A G; Dipojono, H K; Maezono, R

    2016-01-01

    Investigation on carbon nanotube (CNT) filled by Helium (He) atoms is conducted using Density Functional Theory and Molecular Dynamics Simulation. It reveals that He atom is repelled by CNT's wall and find its stable position at the tube center. Vibrational analysis on modes corespond to radial inward and outward breathing movement of CNT shows that He filling tends to pull the CNT wall in inward direction. Furthermore, examination on C-C stretch mode reveals that the existence of He improve the stiffness of CNT's wall. Molecular dynamics calculations which are done on (3,3) and (5,5) nanotube with 0.25 gr/cm 3 and 0.5 gr/cm 3 He density at 300 K and 1500 K confirms the increase of stiffness of CNT wall by interaction with He atoms. Effects of variation of chirality, temperature and He density on CNT wall stiffness is also reported. (paper)

  2. Adoption of lean principles in a high-volume molecular diagnostic microbiology laboratory.

    Science.gov (United States)

    Mitchell, P Shawn; Mandrekar, Jayawant N; Yao, Joseph D C

    2014-07-01

    Clinical laboratories are constantly facing challenges to do more with less, enhance quality, improve test turnaround time, and reduce operational expenses. Experience with adopting and applying lean concepts and tools used extensively in the manufacturing industry is described for a high-volume clinical molecular microbiology laboratory, illustrating how operational success and benefits can be achieved. Copyright © 2014, American Society for Microbiology. All Rights Reserved.

  3. Elucidating the principles of the molecular organization of heteropolymeric tight junction strands

    OpenAIRE

    Piontek, Jörg; Fritzsche, Susanne; Cording, Jimmi; Richter, Sandra; Hartwig, Jens; Walter, Maria; Yu, Dan; Turner, Jerrold R.; Gehring, Claudia; Rahn, Hans-Peter; Wolburg, Hartwig; Blasig, Ingolf E.

    2011-01-01

    Paracellular barrier properties of tissues are mainly determined by the composition of claudin hetero-polymers. To analyze the molecular organization of tight junctions (TJ), we investigated the ability of claudins (Cld) to form homo- and heteromers. Cld1, -2, -3, -5, and -12 expressed in cerebral barriers were investigated. TJ-strands were reconstituted by claudin-transfection of HEK293-cells. cis-Interactions and/or spatial proximity were analyzed by fluorescence resonance energy transfer i...

  4. First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular π Stacking

    Science.gov (United States)

    Tamura, Hiroyuki; Huix-Rotllant, Miquel; Burghardt, Irene; Olivier, Yoann; Beljonne, David

    2015-09-01

    Singlet excitons in π -stacked molecular crystals can split into two triplet excitons in a process called singlet fission that opens a route to carrier multiplication in photovoltaics. To resolve controversies about the mechanism of singlet fission, we have developed a first principles nonadiabatic quantum dynamical model that reveals the critical role of molecular stacking symmetry and provides a unified picture of coherent versus thermally activated singlet fission mechanisms in different acenes. The slip-stacked equilibrium packing structure of pentacene derivatives is found to enhance ultrafast singlet fission mediated by a coherent superexchange mechanism via higher-lying charge transfer states. By contrast, the electronic couplings for singlet fission strictly vanish at the C2 h symmetric equilibrium π stacking of rubrene. In this case, singlet fission is driven by excitations of symmetry-breaking intermolecular vibrations, rationalizing the experimentally observed temperature dependence. Design rules for optimal singlet fission materials therefore need to account for the interplay of molecular π -stacking symmetry and phonon-induced coherent or thermally activated mechanisms.

  5. Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations

    Science.gov (United States)

    Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

    2017-02-01

    Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young’s modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young’s modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

  6. Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal

    Science.gov (United States)

    Lee, Nien-En; Zhou, Jin-Jian; Agapito, Luis A.; Bernardi, Marco

    2018-03-01

    Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately accurate. We compute from first principles the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal in the framework of ab initio band theory. Our calculations combine GW electronic bandstructures, ab initio electron-phonon scattering, and the Boltzmann transport equation. The calculated hole mobility is in very good agreement with experiment between 100 -300 K , and we can predict its temperature dependence with high accuracy. We show that scattering between intermolecular phonons and holes regulates the mobility, though intramolecular phonons possess the strongest coupling with holes. We revisit the common belief that only rigid molecular motions affect carrier dynamics in organic molecular crystals. Our paper provides a quantitative and rigorous framework to compute charge transport in organic crystals and is a first step toward reconciling band theory and carrier hopping computational methods.

  7. Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

    International Nuclear Information System (INIS)

    White, Alexander J.; Gorshkov, Vyacheslav N.; Wang, Ruixi; Tretiak, Sergei; Mozyrsky, Dmitry

    2014-01-01

    Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement

  8. Molecular Imaging : Computer Reconstruction and Practice - Proceedings of the NATO Advanced Study Institute on Molecular Imaging from Physical Principles to Computer Reconstruction and Practice

    CERN Document Server

    Lemoigne, Yves

    2008-01-01

    This volume collects the lectures presented at the ninth ESI School held at Archamps (FR) in November 2006 and is dedicated to nuclear physics applications in molecular imaging. The lectures focus on the multiple facets of image reconstruction processing and management and illustrate the role of digital imaging in clinical practice. Medical computing and image reconstruction are introduced by analysing the underlying physics principles and their implementation, relevant quality aspects, clinical performance and recent advancements in the field. Several stages of the imaging process are specifically addressed, e.g. optimisation of data acquisition and storage, distributed computing, physiology and detector modelling, computer algorithms for image reconstruction and measurement in tomography applications, for both clinical and biomedical research applications. All topics are presented with didactical language and style, making this book an appropriate reference for students and professionals seeking a comprehen...

  9. Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.

    Science.gov (United States)

    Tsyshevsky, Roman V; Sharia, Onise; Kuklja, Maija M

    2016-02-19

    This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

  10. Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

    Directory of Open Access Journals (Sweden)

    Roman V. Tsyshevsky

    2016-02-01

    Full Text Available This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

  11. First principles study of NH3 molecular adsorption on LiH (100) surfaces

    International Nuclear Information System (INIS)

    Lu Xiaoxia; Chen Yuhong; Dong Xiao

    2012-01-01

    The adsorption of NH 3 on LiH (100) crystal surfaces was studied by first principles method. The preferred adsorption sites, adsorption energy, dissociation energy and electronic structure of the LiH (100)/NH 3 systems were calculated separately. It is found that chemical adsorption happened mainly when NH 3 molecules are on the LiH (100) crystal surfaces. When NH 3 is adsorbed on the Li top site, NH 2 is formed on the LiH (100) crystal surfaces after loss of H atom, the calculated adsorption energy, 0.511 eV, belongs to strong chemical adsorption, then the interaction is strongest. The interaction between NH 2 and the neighboring Li, H are ionic. The covalent bonds are formed between N and H atoms in NH 2 . One H 2 molecule is formed by another H atom in NH 3 and H atom from LiH (100) crystal sur- faces. The covalent bonds are formed between H and H atoms in H 2 . (authors)

  12. First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.

    Directory of Open Access Journals (Sweden)

    Michele Parrinello

    2002-04-01

    Full Text Available Abstract: We review part of our recent ab initio molecular dynamics study on the Ti-based Ziegler-Natta supported heterogeneous catalysis of α-olefins. The results for the insertion of ethylene in the metal-carbon bond are discussed as a fundamental textbook example of polymerization processes. Comparison with the few experimental data available has shown that simulation can reproduce activation barriers and the overall energetics of the reaction with sufficient accuracy. This puts these quantum dynamical simulations in a new perspective as a virtual laboratory where the microscopic picture of the catalysis, which represents an important issue that still escapes experimental probes, can be observed and understood. These results are then discussed in comparison with a V-based catalyst in order to figure out analogies and differences with respect to the industrially more successful Tibased systems.

  13. Translating molecular medicine into clinical tools: doomed to fail by neglecting basic preanalytical principles

    Directory of Open Access Journals (Sweden)

    Mannello Ferdinando

    2009-10-01

    Full Text Available Abstract This commentary discusses a study on measurements of matrix metalloproteinase 9 (MMP-9 in serum of pseudoxanthoma elasticum patients recently published in Journal of Molecular Medicine. This study can be considered the typical "obstacle" to effective translational medicine as previously documented in JTM journal. Although serum has been frequently proven as inappropriate sample for determining numerous circulating MMPs, among them MMP-9, there are over and over again studies, as in this case, that measure MMP-9 in serum. Comparative measurements in serum and plasma samples demonstrated higher concentrations for MMP-9 in serum due to the additional release from leukocytes and platelets following the coagulation/fibrinolysis process. From this example it can be concluded that translating basic research discoveries into clinical tools needs a more intensive exchange between basic biomedical research and clinical scientists already in an early stage. Otherwise a lost of translation, as discussed in JTM journal, seems to be inevitable.

  14. Empirical investigation of the ethical reasoning of physicians and molecular biologists – the importance of the four principles of biomedical ethics

    Science.gov (United States)

    Ebbesen, Mette; Pedersen, Birthe D

    2007-01-01

    Background This study presents an empirical investigation of the ethical reasoning and ethical issues at stake in the daily work of physicians and molecular biologists in Denmark. The aim of this study was to test empirically whether there is a difference in ethical considerations and principles between Danish physicians and Danish molecular biologists, and whether the bioethical principles of the American bioethicists Tom L. Beauchamp and James F. Childress are applicable to these groups. Method This study is based on 12 semi-structured interviews with three groups of respondents: a group of oncology physicians working in a clinic at a public hospital and two groups of molecular biologists conducting basic research, one group employed at a public university and the other in a private biopharmaceutical company. Results In this sample, the authors found that oncology physicians and molecular biologists employed in a private biopharmaceutical company have the specific principle of beneficence in mind in their daily work. Both groups are motivated to help sick patients. According to the study, molecular biologists explicitly consider nonmaleficence in relation to the environment, the researchers' own health, and animal models; and only implicitly in relation to patients or human subjects. In contrast, considerations of nonmaleficence by oncology physicians relate to patients or human subjects. Physicians and molecular biologists both consider the principle of respect for autonomy as a negative obligation in the sense that informed consent of patients should be respected. However, in contrast to molecular biologists, physicians experience the principle of respect for autonomy as a positive obligation as the physician, in dialogue with the patient, offers a medical prognosis based upon the patients wishes and ideas, mutual understanding, and respect. Finally, this study discloses utilitarian characteristics in the overall conception of justice as conceived by oncology

  15. Empirical investigation of the ethical reasoning of physicians and molecular biologists – the importance of the four principles of biomedical ethics

    Directory of Open Access Journals (Sweden)

    Ebbesen Mette

    2007-10-01

    Full Text Available Abstract Background This study presents an empirical investigation of the ethical reasoning and ethical issues at stake in the daily work of physicians and molecular biologists in Denmark. The aim of this study was to test empirically whether there is a difference in ethical considerations and principles between Danish physicians and Danish molecular biologists, and whether the bioethical principles of the American bioethicists Tom L. Beauchamp and James F. Childress are applicable to these groups. Method This study is based on 12 semi-structured interviews with three groups of respondents: a group of oncology physicians working in a clinic at a public hospital and two groups of molecular biologists conducting basic research, one group employed at a public university and the other in a private biopharmaceutical company. Results In this sample, the authors found that oncology physicians and molecular biologists employed in a private biopharmaceutical company have the specific principle of beneficence in mind in their daily work. Both groups are motivated to help sick patients. According to the study, molecular biologists explicitly consider nonmaleficence in relation to the environment, the researchers' own health, and animal models; and only implicitly in relation to patients or human subjects. In contrast, considerations of nonmaleficence by oncology physicians relate to patients or human subjects. Physicians and molecular biologists both consider the principle of respect for autonomy as a negative obligation in the sense that informed consent of patients should be respected. However, in contrast to molecular biologists, physicians experience the principle of respect for autonomy as a positive obligation as the physician, in dialogue with the patient, offers a medical prognosis based upon the patients wishes and ideas, mutual understanding, and respect. Finally, this study discloses utilitarian characteristics in the overall conception of

  16. First-principles study of hydrogen-bonded molecular conductor κ -H3(Cat-EDT-TTF/ST)2

    Science.gov (United States)

    Tsumuraya, Takao; Seo, Hitoshi; Kato, Reizo; Miyazaki, Tsuyoshi

    2015-07-01

    We theoretically study hydrogen-bonded molecular conductors synthesized recently, κ -H3(Cat-EDT-TTF) 2 and its diselena analog, κ -H3(Cat-EDT-ST) 2, by first-principles density functional theory calculations. In these crystals, two H(Cat-EDT-TTF/ST) units share a hydrogen atom with a short O-H-O hydrogen bond. The calculated band structure near the Fermi level shows a quasi-two-dimensional character with a rather large interlayer dispersion due to the absence of insulating layers, in contrast with conventional molecular conductors. We discuss effective low-energy models based on H(Cat-EDT-TTF/ST) units and its dimers, respectively, where the microscopic character of the orbitals composing them are analyzed. Furthermore, we find a stable structure which is different from the experimentally determined structure, where the shared hydrogen atom becomes localized to one of the oxygen atoms, in which charge disproportionation between the two types of H(Cat-EDT-TTF) units is associated. The calculated potential energy surface for the H atom is very shallow near the minimum points; therefore the probability of the H atom can be delocalized between the two O atoms.

  17. Design principles and optimal performance for molecular motors under realistic constraints

    Science.gov (United States)

    Tu, Yuhai; Cao, Yuansheng

    2018-02-01

    The performance of a molecular motor, characterized by its power output and energy efficiency, is investigated in the motor design space spanned by the stepping rate function and the motor-track interaction potential. Analytic results and simulations show that a gating mechanism that restricts forward stepping in a narrow window in configuration space is needed for generating high power at physiologically relevant loads. By deriving general thermodynamics laws for nonequilibrium motors, we find that the maximum torque (force) at stall is less than its theoretical limit for any realistic motor-track interactions due to speed fluctuations. Our study reveals a tradeoff for the motor-track interaction: while a strong interaction generates a high power output for forward steps, it also leads to a higher probability of wasteful spontaneous back steps. Our analysis and simulations show that this tradeoff sets a fundamental limit to the maximum motor efficiency in the presence of spontaneous back steps, i.e., loose-coupling. Balancing this tradeoff leads to an optimal design of the motor-track interaction for achieving a maximum efficiency close to 1 for realistic motors that are not perfectly coupled with the energy source. Comparison with existing data and suggestions for future experiments are discussed.

  18. Effect of temperature on compact layer of Pt electrode in PEMFCs by first-principles molecular dynamics calculations

    Energy Technology Data Exchange (ETDEWEB)

    He, Yang [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Chen, Changfeng, E-mail: chen_c_f@163.com [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Yu, Haobo [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Lu, Guiwu [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China)

    2017-01-15

    Highlights: • The structures of water compact layer on Pt(111) at different temperature were calculated. • The feature of chemical bond between water molecules and Pt (111) surface was discussed with temperature increased. • Temperature dependence of electrical strengths and capacitances of compact layer on Pt (111) surface was calculated. - Abstract: Formation of the double-layer electric field and capacitance of the water-metal interface is of significant interest in physicochemical processes. In this study, we perform first- principles molecular dynamics simulations on the water/Pt(111) interface to investigate the temperature dependence of the compact layer electric field and capacitance based on the calculated charge densities. On the Pt (111) surface, water molecules form ice-like structures that exhibit more disorder along the height direction with increasing temperature. The O−H bonds of more water molecules point toward the Pt surface to form Pt−H covalent bonds with increasing temperature, which weaken the corresponding O−H bonds. In addition, our calculated capacitance at 300 K is 15.2 mF/cm{sup 2}, which is in good agreement with the experimental results. As the temperature increases from 10 to 450 K, the field strength and capacitance of the compact layer on Pt (111) first increase and then decrease slightly, which is significant for understanding the water/Pt interface from atomic level.

  19. Statistical theory of electron densities

    International Nuclear Information System (INIS)

    Pratt, L.R.; Hoffman, G.G.; Harris, R.A.

    1988-01-01

    An optimized Thomas--Fermi theory is proposed which retains the simplicity of the original theory and is a suitable reference theory for Monte Carlo density functional treatments of condensed materials. The key ingredient of the optimized theory is a neighborhood sampled potential which contains effects of the inhomogeneities in the one-electron potential. In contrast to the traditional Thomas--Fermi approach, the optimized theory predicts a finite electron density in the vicinity of a nucleus. Consideration of the example of an ideal electron gas subject to a central Coulomb field indicates that implementation of the approach is straightforward. The optimized theory is found to fail completely when a classically forbidden region is approached. However, these circumstances are not of primary interest for calculations of interatomic forces. It is shown how the energy functional of the density may be constructed by integration of a generalized Hellmann--Feynman relation. This generalized Hellmann--Feynman relation proves to be equivalent to the variational principle of density functional quantum mechanics, and, therefore, the present density theory can be viewed as a variational consequence of the constructed energy functional

  20. A critique of the molecular target-based drug discovery paradigm based on principles of metabolic control: advantages of pathway-based discovery.

    Science.gov (United States)

    Hellerstein, Marc K

    2008-01-01

    Contemporary drug discovery and development (DDD) is dominated by a molecular target-based paradigm. Molecular targets that are potentially important in disease are physically characterized; chemical entities that interact with these targets are identified by ex vivo high-throughput screening assays, and optimized lead compounds enter testing as drugs. Contrary to highly publicized claims, the ascendance of this approach has in fact resulted in the lowest rate of new drug approvals in a generation. The primary explanation for low rates of new drugs is attrition, or the failure of candidates identified by molecular target-based methods to advance successfully through the DDD process. In this essay, I advance the thesis that this failure was predictable, based on modern principles of metabolic control that have emerged and been applied most forcefully in the field of metabolic engineering. These principles, such as the robustness of flux distributions, address connectivity relationships in complex metabolic networks and make it unlikely a priori that modulating most molecular targets will have predictable, beneficial functional outcomes. These same principles also suggest, however, that unexpected therapeutic actions will be common for agents that have any effect (i.e., that complexity can be exploited therapeutically). A potential operational solution (pathway-based DDD), based on observability rather than predictability, is described, focusing on emergent properties of key metabolic pathways in vivo. Recent examples of pathway-based DDD are described. In summary, the molecular target-based DDD paradigm is built on a naïve and misleading model of biologic control and is not heuristically adequate for advancing the mission of modern therapeutics. New approaches that take account of and are built on principles described by metabolic engineers are needed for the next generation of DDD.

  1. Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics

    Science.gov (United States)

    Pokrovski, Gleb S.; Roux, Jacques; Ferlat, Guillaume; Jonchiere, Romain; Seitsonen, Ari P.; Vuilleumier, Rodolphe; Hazemann, Jean-Louis

    2013-04-01

    The molecular structure and stability of species formed by silver in aqueous saline solutions typical of hydrothermal settings were quantified using in situ X-ray absorption spectroscopy (XAS) measurements, quantum-chemical modeling of near-edge absorption spectra (XANES) and extended fine structure spectra (EXAFS), and first-principles molecular dynamics (FPMD). Results show that in nitrate-bearing acidic solutions to at least 200 °C, silver speciation is dominated by the hydrated Ag+ cation surrounded by 4-6 water molecules in its nearest coordination shell with mean Ag-O distances of 2.32 ± 0.02 Å. In NaCl-bearing acidic aqueous solutions of total Cl concentration from 0.7 to 5.9 mol/kg H2O (m) at temperatures from 200 to 450 °C and pressures to 750 bar, the dominant species are the di-chloride complex AgCl2- with Ag-Cl distances of 2.40 ± 0.02 Å and Cl-Ag-Cl angle of 160 ± 10°, and the tri-chloride complex AgCl32- of a triangular structure and mean Ag-Cl distances of 2.60 ± 0.05 Å. With increasing temperature, the contribution of the tri-chloride species decreases from ˜50% of total dissolved Ag in the most concentrated solution (5.9m Cl) at 200 °C to less than 10-20% at supercritical temperatures for all investigated solutions, so that AgCl2- becomes by far the dominant Ag-bearing species at conditions typical of hydrothermal-magmatic fluids. Both di- and tri-chloride species exhibit outer-sphere interactions with the solvent as shown by the detection, using FPMD modeling, of H2O, Cl-, and Na+ at distances of 3-4 Å from the silver atom. The species fractions derived from XAS and FPMD analyses, and total AgCl(s) solubilities, measured in situ in this work from the absorption edge height of XAS spectra, are in accord with thermodynamic predictions using the stability constants of AgCl2- and AgCl32- from Akinfiev and Zotov (2001) and Zotov et al. (1995), respectively, which are based on extensive previous AgCl(s) solubility measurements. These data

  2. Vitreous Anorthite (CaAl2Si2O8) at High Pressure: A First-Principles Molecular Dynamics Study

    Science.gov (United States)

    Ghosh, D. B.; Karki, B. B.

    2017-12-01

    Due to the high abundance of silicates and aluminosilicates inside the earth, their corresponding melts are likely to be one of the key transport agents in the chemical and thermal evolution of our planet and therefore, have long been the subject of investigations. Experimentally, in-situ melt properties of these materials, particularly at high pressure-temperature conditions are extremely difficult to constrain and the corresponding glass phases are considered as analogs. This, however, prohibits one-to-one comparison between the properties of silicate melt and its corresponding glass. With the aim to enable such comparison, we investigate the equation of state and structural properties of CaAl2Si2O8 glass at 300 K as a function of pressure up to 160 GPa from first principles molecular dynamics simulation results. Our results show that at ambient pressure: (i) Si's remain mostly (> 95%) under tetrahedral oxygen surroundings, (ii) unlike anorthite crystal, presence of high coordination (> 4) Al's with 30% abundance, (iii) and significant presence of both non bridging (8%) and triply (17%) coordinated oxygen. In the 0-10 GPa interval, mainly topological changes occur in the Si-O (also Al-O to some extent) surroundings in the cold compressed case in comparison to smooth increase in the average bond distance and coordination in the hot compressed case. Further compression results in gradual increases in: mean coordination, proportion of O-triclusters and increasing appearance of tetrahedral oxgyens, with Si-O (Al-O) reaching 6 (6.5) and O-T > 3 (T=Si and Al) at the highest compression. Due to the absence of kinetic barrier, the hot compressed glasses consistently produce greater densities and higher coordination numbers than the cold compression cases. Decompressed glasses show irreversible compaction along with retention of high coordination species when decompressed from > 10 GPa and degree of irreversibility depends on the peak pressure of decompression. These

  3. Study on the interactions of Ag nanoparticles with low molecular weight organic matter using first principles calculations

    CSIR Research Space (South Africa)

    Nyangiwe, Nangamso N

    2017-10-01

    Full Text Available with natural organic matter (NOMs) and ENPs inherent physicochemical properties. Herein, density functional theory (DFT), classical lattice dynamics (CLD), and quantum mechanical calculations based on frontier molecular orbital (FMO) theory were applied...

  4. Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation

    International Nuclear Information System (INIS)

    Higuchi, Yuji; Ishikawa, Takeshi; Ozawa, Nobuki; Chazeau, Laurent; Cavaillé, Jean-Yves; Kubo, Momoji

    2015-01-01

    Highlights: • We study the different dynamics of dissociation and recombination processes. • Hydrogen at the chain ends collides each other in the recombination process. • Dissociation and recombination processes take different pathway. - Abstract: We investigate the different dynamics of the stress-induced dissociation and recombination reactions in a model of polyethylene by a first-principles molecular dynamics simulation at the B3LYP/6-31g(d) level. The dissociation under external forces acting on the chemical reaction site at 300 K follows the same pathway as the one calculated by the static first-principles method because it has a similar activation barrier to that of the static first-principles calculation. On the other hand, in the recombination process, thermal fluctuations causes collisions between hydrogen atoms at the chain ends. Furthermore, when external forces do not directly act on the chemical reaction site, two different dissociation processes are observed. On the other hand, recombination process is not observed due to rarely contact of the radical carbon. These results indicate that dissociation and recombination dynamics are very different, showing the importance of the dynamic calculation.

  5. Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity.

    Science.gov (United States)

    Baev, Alexander; Autschbach, Jochen; Boyd, Robert W; Prasad, Paras N

    2010-04-12

    Herein, we develop a phenomenological model for microscopic cascading and substantiate it with ab initio calculations. It is shown that the concept of local microscopic cascading of a second-order nonlinearity can lead to a third-order nonlinearity, without introducing any new loss mechanisms that could limit the usefulness of our approach. This approach provides a new molecular design protocol, in which the current great successes achieved in producing molecules with extremely large second-order nonlinearity can be used in a supra molecular organization in a preferred orientation to generate very large third-order response magnitudes. The results of density functional calculations for a well-known second-order molecule, (para)nitroaniline, show that a head-to-tail dimer configuration exhibits enhanced third-order nonlinearity, in agreement with the phenomenological model which suggests that such an arrangement will produce cascading due to local field effects.

  6. Towards a Molecular Scale Understanding of Surface Chemistry and Photocatalysis on Metal Oxides: Surface Science Experiments and First Principles Theory

    Energy Technology Data Exchange (ETDEWEB)

    Diebold, Ulrike [Tulane Univ., New Orleans, LA (United States)

    2015-01-29

    This project has provided an increased understanding of molecular processes and structure-activity relationships in photocatalytic systems. This could ultimately lead to guidelines on how to make TiO2-based photocatalytic systems more efficient. This directly relates to the Program’s mission to develop a mechanistic understanding of chemical reactions that pertain to environmental remediation and pollution control; energy production (photoelectrochemical and production of hydrogen); and novel materials synthesis.

  7. Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations.

    Science.gov (United States)

    García-Toral, Dolores; González-Melchor, Minerva; Rivas-Silva, Juan F; Meneses-Juárez, Efraín; Cano-Ordaz, José; H Cocoletzi, Gregorio

    2018-06-07

    Classical molecular dynamics (MD) and density functional theory (DFT) calculations are developed to investigate the dopamine and caffeine encapsulation within boron nitride (BN) nanotubes (NT) with (14,0) chirality. Classical MD studies are done at canonical and isobaric-isothermal conditions at 298 K and 1 bar in explicit water. Results reveal that both molecules are attracted by the nanotube; however, only dopamine is able to enter the nanotube, whereas caffeine moves in its vicinity, suggesting that both species can be transported: the first by encapsulation and the second by drag. Findings are analyzed using the dielectric behavior, pair correlation functions, diffusion of the species, and energy contributions. The DFT calculations are performed according to the BLYP approach and applying the atomic base of the divided valence 6-31g(d) orbitals. The geometry optimization uses the minimum-energy criterion, accounting for the total charge neutrality and multiplicity of 1. Adsorption energies in the dopamine encapsulation indicate physisorption, which induces the highly occupied molecular orbital-lower unoccupied molecular orbital gap reduction yielding a semiconductor behavior. The charge redistribution polarizes the BNNT/dopamine and BNNT/caffeine structures. The work function decrease and the chemical potential values suggest the proper transport properties in these systems, which may allow their use in nanobiomedicine.

  8. Cosmological principles. II. Physical principles

    International Nuclear Information System (INIS)

    Harrison, E.R.

    1974-01-01

    The discussion of cosmological principle covers the uniformity principle of the laws of physics, the gravitation and cognizability principles, and the Dirac creation, chaos, and bootstrap principles. (U.S.)

  9. Molecular Level Design Principle behind Optimal Sizes of Photosynthetic LH2 Complex: Taming Disorder through Cooperation of Hydrogen Bonding and Quantum Delocalization.

    Science.gov (United States)

    Jang, Seogjoo; Rivera, Eva; Montemayor, Daniel

    2015-03-19

    The light harvesting 2 (LH2) antenna complex from purple photosynthetic bacteria is an efficient natural excitation energy carrier with well-known symmetric structure, but the molecular level design principle governing its structure-function relationship is unknown. Our all-atomistic simulations of nonnatural analogues of LH2 as well as those of a natural LH2 suggest that nonnatural sizes of LH2-like complexes could be built. However, stable and consistent hydrogen bonding (HB) between bacteriochlorophyll and the protein is shown to be possible only near naturally occurring sizes, leading to significantly smaller disorder than for nonnatural ones. Extensive quantum calculations of intercomplex exciton transfer dynamics, sampled for a large set of disorder, reveal that taming the negative effect of disorder through a reliable HB as well as quantum delocalization of the exciton is a critical mechanism that makes LH2 highly functional, which also explains why the natural sizes of LH2 are indeed optimal.

  10. Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

    International Nuclear Information System (INIS)

    Bauchy, M.; Kachmar, A.; Micoulaut, M.

    2014-01-01

    The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As x Se 1-x (0.10 Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27

  11. Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

    Science.gov (United States)

    Chen, Mohan; Abrams, T.; Jaworski, M. A.; Carter, Emily A.

    2016-01-01

    Because of lithium’s possible use as a first wall material in a fusion reactor, a fundamental understanding of the interactions between liquid lithium (Li) and deuterium (D) is important. We predict structural and dynamical properties of liquid Li samples with high concentrations of D, as derived from first-principles molecular dynamics simulations. Liquid Li samples with four concentrations of inserted D atoms (LiDβ , β =0.25 , 0.50, 0.75, and 1.00) are studied at temperatures ranging from 470 to 1143 K. Densities, diffusivities, pair distribution functions, bond angle distribution functions, geometries, and charge transfer between Li and D atoms are calculated and analyzed. The analysis suggests liquid-solid phase transitions can occur at some concentrations and temperatures, forming rock-salt LiD within liquid Li. We also observe formation of some D2 molecules at high D concentrations.

  12. Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Bauchy, M. [Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095-1593 (United States); Kachmar, A. [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France); Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Micoulaut, M., E-mail: mmi@lptl.jussieu.fr [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France)

    2014-11-21

    The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10 Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27

  13. Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

    International Nuclear Information System (INIS)

    Zhang, Shen; Kang, Wei; Wang, Hongwei; Zhang, Ping; He, X. T.

    2016-01-01

    An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

  14. Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shen; Kang, Wei, E-mail: weikang@pku.edu.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); College of Engineering, Peking University, Beijing 100871 (China); Wang, Hongwei [College of Engineering, Peking University, Beijing 100871 (China); Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); He, X. T., E-mail: xthe@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China); Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)

    2016-04-15

    An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

  15. Structural, electronic, and vibrational properties of high-density amorphous silicon: a first-principles molecular-dynamics study.

    Science.gov (United States)

    Morishita, Tetsuya

    2009-05-21

    We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).

  16. Molecular imaging of the human pulmonary vascular endothelium in pulmonary hypertension: a phase II safety and proof of principle trial

    Energy Technology Data Exchange (ETDEWEB)

    Harel, Francois [Montreal Heart Institute, Research Center, Montreal, QC (Canada); Universite de Montreal, Department of Nuclear Medicine, Montreal, Quebec (Canada); Langleben, David; Abikhzer, Gad [McGill University, Lady Davis Institute and Jewish General Hospital, Montreal, Quebec (Canada); Provencher, Steve; Guimond, Jean [Institut Universitaire de Cardiologie et de Pneumologie de Quebec, Quebec (Canada); Fournier, Alain; Letourneau, Myriam [INRS-Institut Armand-Frappier, Laval, Quebec (Canada); Finnerty, Vincent; Nguyen, Quang T.; Levac, Xavier [Montreal Heart Institute, Research Center, Montreal, QC (Canada); Mansour, Asmaa; Guertin, Marie-Claude [Montreal Health Innovation Coordination Center, Montreal, QC (Canada); Dupuis, Jocelyn [Montreal Heart Institute, Research Center, Montreal, QC (Canada); Universite de Montreal, Department of Medicine, Montreal, Quebec (Canada)

    2017-07-15

    The adrenomedullin receptor is densely expressed in the pulmonary vascular endothelium. PulmoBind, an adrenomedullin receptor ligand, was developed for molecular diagnosis of pulmonary vascular disease. We evaluated the safety of PulmoBind SPECT imaging and its capacity to detect pulmonary vascular disease associated with pulmonary hypertension (PH) in a human phase II study. Thirty patients with pulmonary arterial hypertension (PAH, n = 23) or chronic thromboembolic PH (CTEPH, n = 7) in WHO functional class II (n = 26) or III (n = 4) were compared to 15 healthy controls. Lung SPECT was performed after injection of 15 mCi {sup 99m}Tc-PulmoBind in supine position. Qualitative and semi-quantitative analyses of lung uptake were performed. Reproducibility of repeated testing was evaluated in controls after 1 month. PulmoBind injection was well tolerated without any serious adverse event. Imaging was markedly abnormal in PH with ∝50% of subjects showing moderate to severe heterogeneity of moderate to severe extent. The abnormalities were unevenly distributed between the right and left lungs as well as within each lung. Segmental defects compatible with pulmonary embolism were present in 7/7 subjects with CTEPH and in 2/23 subjects with PAH. There were no segmental defects in controls. The PulmoBind activity distribution index, a parameter indicative of heterogeneity, was elevated in PH (65% ± 28%) vs. controls (41% ± 13%, p = 0.0003). In the only subject with vasodilator-responsive idiopathic PAH, PulmoBind lung SPECT was completely normal. Repeated testing 1 month later in healthy controls was well tolerated and showed no significant variability of PulmoBind distribution. In this phase II study, molecular SPECT imaging of the pulmonary vascular endothelium using {sup 99m}Tc-PulmoBind was safe. PulmoBind showed potential to detect both pulmonary embolism and abnormalities indicative of pulmonary vascular disease in PAH. Phase III studies with this novel tracer and

  17. Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)

    Science.gov (United States)

    Haigis, Volker; Belkhodja, Yacine; Coudert, François-Xavier; Vuilleumier, Rodolphe; Boutin, Anne

    2014-08-01

    Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence, all interactions have to be described very accurately in order to obtain correct equilibrium structures. Here, we report a methodological study on the nanoporous metal-organic framework MIL-53(Ga), which undergoes a large-amplitude transition between a narrow- and a large-pore phase upon a change in temperature. Since this system has not been investigated by density functional theory (DFT)-based NPT simulations so far, we carefully check the convergence of the stress tensor with respect to computational parameters. Furthermore, we demonstrate the importance of dispersion interactions and test two different ways of incorporating them into the DFT framework. As a result, we propose two computational schemes which describe accurately the narrow- and the large-pore phase of the material, respectively. These schemes can be used in future work on the delicate interplay between adsorption in the nanopores and structural flexibility of the host material.

  18. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

    Science.gov (United States)

    Guo, Dezhou; Zybin, Sergey V; An, Qi; Goddard, William A; Huang, Fenglei

    2016-01-21

    The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation.

  19. Bernoulli's Principle

    Science.gov (United States)

    Hewitt, Paul G.

    2004-01-01

    Some teachers have difficulty understanding Bernoulli's principle particularly when the principle is applied to the aerodynamic lift. Some teachers favor using Newton's laws instead of Bernoulli's principle to explain the physics behind lift. Some also consider Bernoulli's principle too difficult to explain to students and avoid teaching it…

  20. Structure of amorphous GeSe{sub 9} by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

    Energy Technology Data Exchange (ETDEWEB)

    Le Roux, Sébastien; Massobrio, Carlo [Institut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, BP 43, F-67034 Strasbourg Cedex 2 (France); Bouzid, Assil [Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland); Kim, Kye Yeop; Han, Seungwu [Department of Materials Science and Engineering, Seoul National University, Seoul 151-744 (Korea, Republic of); Zeidler, Anita; Salmon, Philip S. [Department of Physics, University of Bath, Bath BA2 7AY (United Kingdom)

    2016-08-28

    The structure of glassy GeSe{sub 9} was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independent temporal trajectories, and the glass structures were found to be substantially different from those obtained for models in which smaller numbers of atoms or more rapid quench rates were employed. In particular, the overall network structure is based on Se{sub n} chains that are cross-linked by Ge(Se{sub 4}){sub 1/2} tetrahedra, where the latter are predominantly corner as opposed to edge sharing. The occurrence of a substantial proportion of Ge–Se–Se connections does not support a model in which the material is phase separated into Se-rich and GeSe{sub 2}-rich domains. The appearance of a first-sharp diffraction peak in the Bhatia-Thornton concentration-concentration partial structure factor does, however, indicate a non-uniform distribution of the Ge-centered structural motifs on an intermediate length scale.

  1. Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

    Science.gov (United States)

    Karthikeyan, S; Singh, Jiten N; Park, Mina; Kumar, Rajesh; Kim, Kwang S

    2008-06-28

    Important structural isomers of NH(4) (+)(H(2)O)(n=4,6) have been studied by using density functional theory, Moller-Plesset second order perturbation theory, and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The zero-point energy (ZPE) correction to the complete basis set limit of the CCSD(T) binding energies and free energies is necessary to identify the low energy structures for NH(4) (+)(H(2)O)(n=4,6) because otherwise wrong structures could be assigned for the most probable structures. For NH(4) (+)(H(2)O)(6), the cage-type structure, which is more stable than the previously reported open structure before the ZPE correction, turns out to be less stable after the ZPE correction. In first principles Car-Parrinello molecular dynamics simulations around 100 K, the combined power spectrum of three lowest energy isomers of NH(4) (+)(H(2)O)(4) and two lowest energy isomers of NH(4) (+)(H(2)O)(6) explains each experimental IR spectrum.

  2. Introductory quantum chemistry

    International Nuclear Information System (INIS)

    Chandra, A.K.

    1974-01-01

    This book on quantum chemistry is primarily intended for university students at the senior undergraduate level. It serves as an aid to the basic understanding of the important concepts of quantum mechanics introduced in the field of chemistry. Various chapters of the book are devoted to the following : (i) Waves and quanta, (ii) Operator concept in quantum chemistry, (iii) Wave mechanics of some simple systems, (iv) Perturbation theory, (v) Many-electron atoms and angular momenta (vi) Molecular orbital theory and its application to the electronic structure of diatomic molecules, (vii) Chemical bonding in polyatomic molecules and (viii) Chemical applications of Hellmann-Feynman theorem. At the end of each chapter, a set of problems is given and the answers to these problems are given at the end of the book. (A.K.)

  3. Approximate Solutions of Schrodinger Equation with Some Diatomic Molecular Interactions Using Nikiforov-Uvarov Method

    Directory of Open Access Journals (Sweden)

    Ituen B. Okon

    2017-01-01

    Full Text Available We used a tool of conventional Nikiforov-Uvarov method to determine bound state solutions of Schrodinger equation with quantum interaction potential called Hulthen-Yukawa inversely quadratic potential (HYIQP. We obtained the energy eigenvalues and the total normalized wave function. We employed Hellmann-Feynman Theorem (HFT to compute expectation values r-2, r-1, T, and p2 for four different diatomic molecules: hydrogen molecule (H2, lithium hydride molecule (LiH, hydrogen chloride molecule (HCl, and carbon (II oxide molecule. The resulting energy equation reduces to three well-known potentials which are as follows: Hulthen potential, Yukawa potential, and inversely quadratic potential. The bound state energies for Hulthen and Yukawa potentials agree with the result reported in existing literature. We obtained the numerical bound state energies of the expectation values by implementing MATLAB algorithm using experimentally determined spectroscopic constant for the different diatomic molecules. We developed mathematica programming to obtain wave function and probability density plots for different orbital angular quantum number.

  4. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

    Science.gov (United States)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-01

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  5. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

    International Nuclear Information System (INIS)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-01-01

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S N 2 reaction (Cl − + CH 3 Cl → ClCH 3 + Cl − ) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF

  6. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

    Science.gov (United States)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-07

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  7. A New Strategy to Control and Eradicate "Undruggable" Oncogenic K-RAS-Driven Pancreatic Cancer: Molecular Insights and Core Principles Learned from Developmental and Evolutionary Biology.

    Science.gov (United States)

    Van Sciver, Robert E; Lee, Michael P; Lee, Caroline Dasom; Lafever, Alex C; Svyatova, Elizaveta; Kanda, Kevin; Colliver, Amber L; Siewertsz van Reesema, Lauren L; Tang-Tan, Angela M; Zheleva, Vasilena; Bwayi, Monicah N; Bian, Minglei; Schmidt, Rebecca L; Matrisian, Lynn M; Petersen, Gloria M; Tang, Amy H

    2018-05-14

    Oncogenic K-RAS mutations are found in virtually all pancreatic cancers, making K-RAS one of the most targeted oncoproteins for drug development in cancer therapies. Despite intense research efforts over the past three decades, oncogenic K-RAS has remained largely "undruggable". Rather than targeting an upstream component of the RAS signaling pathway (i.e., EGFR/HER2) and/or the midstream effector kinases (i.e., RAF/MEK/ERK/PI3K/mTOR), we propose an alternative strategy to control oncogenic K-RAS signal by targeting its most downstream signaling module, Seven-In-Absentia Homolog (SIAH). SIAH E3 ligase controls the signal output of oncogenic K-RAS hyperactivation that drives unchecked cell proliferation, uncontrolled tumor growth, and rapid cancer cell dissemination in human pancreatic cancer. Therefore, SIAH is an ideal therapeutic target as it is an extraordinarily conserved downstream signaling gatekeeper indispensable for proper RAS signaling. Guided by molecular insights and core principles obtained from developmental and evolutionary biology, we propose an anti-SIAH-centered anti-K-RAS strategy as a logical and alternative anticancer strategy to dampen uncontrolled K-RAS hyperactivation and halt tumor growth and metastasis in pancreatic cancer. The clinical utility of developing SIAH as both a tumor-specific and therapy-responsive biomarker, as well as a viable anti-K-RAS drug target, is logically simple and conceptually innovative. SIAH clearly constitutes a major tumor vulnerability and K-RAS signaling bottleneck in pancreatic ductal adenocarcinoma (PDAC). Given the high degree of evolutionary conservation in the K-RAS/SIAH signaling pathway, an anti-SIAH-based anti-PDAC therapy will synergize with covalent K-RAS inhibitors and direct K-RAS targeted initiatives to control and eradicate pancreatic cancer in the future.

  8. First-principles quantum molecular dynamics study of Ti x Zr1-x N(111)/SiN y heterostructures and comparison with experimental results.

    Science.gov (United States)

    Ivashchenko, Volodymyr; Veprek, Stan; Pogrebnjak, Alexander; Postolnyi, Bogdan

    2014-04-01

    The heterostructures of five monolayers B1-Ti x Zr 1- x N(111), x = 1.0, 0.6, 0.4 and 0.0 (where B1 is a NaCl-type structure) with one monolayer of a Si 3 N 4 -like Si 2 N 3 interfacial layer were investigated by means of first-principles quantum molecular dynamics and a structure optimization procedure using the Quantum ESPRESSO code. Slabs consisting of stoichiometric TiN and ZrN and random, as well as segregated, B1-Ti x Zr 1- x N(111) solutions were considered. The calculations of the B1-Ti x Zr 1- x N solid solutions, as well as of the heterostructures, showed that the pseudo-binary TiN-ZrN system exhibits a miscibility gap. The segregated heterostructures in which Zr atoms surround the Si y N z interface were found to be the most stable. For the Zr-rich heterostructures, the total energy of the random solid solution was lower compared to that of the segregated one, whereas for the Ti-rich heterostructures the opposite tendency was observed. Hard and super hard Zr-Ti-Si-N coatings with thicknesses from 2.8 to 3.5 μ m were obtained using a vacuum arc source with high frequency stimulation. The samples were annealed in a vacuum and in air at 1200 °C. Experimental investigations of Zr-Ti-N, Zr-Ti-Si-N and Ti-Si-N coatings with different Zr, Ti and Si concentrations were carried out for comparison with results obtained from Ti x Zr 1 - x N(111)/SiN y systems. During annealing, the hardness of the best series samples was increased from (39.6 ± 1.4) to 53.6 GPa, which seemed to indicate that a spinodal segregation along grain interfaces was finished. A maximum hardness of 40.8 GPa before and 55 GPa after annealing in air at 500 °C was observed for coatings with a concentration of elements of Si≽ (7-8) at.%, Ti ≽ 22 at.% and Zr ⩽ 70 at.%.

  9. Force sum rules at surfaces

    International Nuclear Information System (INIS)

    Kaschner, R.; Ziesche, P.

    1986-07-01

    Hellmann-Feynman theorems for partially extended arrangements of atoms (chains, strips, layers, wires and slabs) are derived and applied to one-, two-, and three-dimensional solids. The derivatives of the bulk energy with respect to the lattice spacings are related to the Hellmann-Feynman forces in the corresponding semi-infinite unrelaxed solids. These forces have to alternate going from the surface into the bulk provided that the latter is in equilibrium. (author)

  10. Variational principles

    CERN Document Server

    Moiseiwitsch, B L

    2004-01-01

    This graduate-level text's primary objective is to demonstrate the expression of the equations of the various branches of mathematical physics in the succinct and elegant form of variational principles (and thereby illuminate their interrelationship). Its related intentions are to show how variational principles may be employed to determine the discrete eigenvalues for stationary state problems and to illustrate how to find the values of quantities (such as the phase shifts) that arise in the theory of scattering. Chapter-by-chapter treatment consists of analytical dynamics; optics, wave mecha

  11. Safety Principles

    Directory of Open Access Journals (Sweden)

    V. A. Grinenko

    2011-06-01

    Full Text Available The offered material in the article is picked up so that the reader could have a complete representation about concept “safety”, intrinsic characteristics and formalization possibilities. Principles and possible strategy of safety are considered. A material of the article is destined for the experts who are taking up the problems of safety.

  12. Maquet principle

    Energy Technology Data Exchange (ETDEWEB)

    Levine, R.B.; Stassi, J.; Karasick, D.

    1985-04-01

    Anterior displacement of the tibial tubercle is a well-accepted orthopedic procedure in the treatment of certain patellofemoral disorders. The radiologic appearance of surgical procedures utilizing the Maquet principle has not been described in the radiologic literature. Familiarity with the physiologic and biochemical basis for the procedure and its postoperative appearance is necessary for appropriate roentgenographic evaluation and the radiographic recognition of complications.

  13. Cosmological principle

    International Nuclear Information System (INIS)

    Wesson, P.S.

    1979-01-01

    The Cosmological Principle states: the universe looks the same to all observers regardless of where they are located. To most astronomers today the Cosmological Principle means the universe looks the same to all observers because density of the galaxies is the same in all places. A new Cosmological Principle is proposed. It is called the Dimensional Cosmological Principle. It uses the properties of matter in the universe: density (rho), pressure (p), and mass (m) within some region of space of length (l). The laws of physics require incorporation of constants for gravity (G) and the speed of light (C). After combining the six parameters into dimensionless numbers, the best choices are: 8πGl 2 rho/c 2 , 8πGl 2 rho/c 4 , and 2 Gm/c 2 l (the Schwarzchild factor). The Dimensional Cosmological Principal came about because old ideas conflicted with the rapidly-growing body of observational evidence indicating that galaxies in the universe have a clumpy rather than uniform distribution

  14. First-principles study of the electronic transport properties in (GaAs)n (n=2–4) nanocluster-based molecular junctions

    International Nuclear Information System (INIS)

    Zhang, Daoli; Xu, Yuanlan; Zhang, Jianbing; Miao, Xiangshui

    2012-01-01

    In this program the geometric structures and electronic transport properties of a series of (GaAs) n (n=2,3,4) clusters are comparatively studied using non-equilibrium Green's function (NEGF) combined with density functional theory (DFT). It is find that all the GaAs nanocluster-based molecular junctions show metallic behavior at low biases ([−2 V,2 V]) while negative differential resistance (NDR) appears at a certain high bias range. Our calculation shows that the current of (GaAs) 3 nanocluster-based molecular junction is almost the smallest at any bias. The mechanisms of the current–voltage characteristics of all the three molecular junctions are proposed.

  15. Zymography Principles.

    Science.gov (United States)

    Wilkesman, Jeff; Kurz, Liliana

    2017-01-01

    Zymography, the detection, identification, and even quantification of enzyme activity fractionated by gel electrophoresis, has received increasing attention in the last years, as revealed by the number of articles published. A number of enzymes are routinely detected by zymography, especially with clinical interest. This introductory chapter reviews the major principles behind zymography. New advances of this method are basically focused towards two-dimensional zymography and transfer zymography as will be explained in the rest of the chapters. Some general considerations when performing the experiments are outlined as well as the major troubleshooting and safety issues necessary for correct development of the electrophoresis.

  16. Basic principles

    International Nuclear Information System (INIS)

    Wilson, P.D.

    1996-01-01

    Some basic explanations are given of the principles underlying the nuclear fuel cycle, starting with the physics of atomic and nuclear structure and continuing with nuclear energy and reactors, fuel and waste management and finally a discussion of economics and the future. An important aspect of the fuel cycle concerns the possibility of ''closing the back end'' i.e. reprocessing the waste or unused fuel in order to re-use it in reactors of various kinds. The alternative, the ''oncethrough'' cycle, discards the discharged fuel completely. An interim measure involves the prolonged storage of highly radioactive waste fuel. (UK)

  17. B40 fullerene as a highly sensitive molecular device for NH3 detection at low bias: a first-principles study

    International Nuclear Information System (INIS)

    Lin, Bin; Dong, Huilong; Du, Chunmiao; Hou, Tingjun; Lin, Haiping; Li, Youyong

    2016-01-01

    The adsorption of small molecules (NH 3 , N 2 , H 2 and CH 4 ) on all-boron fullerene B 40 is investigated by density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) for its potential application in the field of single-molecular gas sensors. The high adsorption energies (−1.09 to −0.75 eV) of NH 3 on different adsorption sites of the B 40 surface indicate that NH 3 strongly chemisorbs to B 40 . The charge transfer induced by the NH 3 adsorption results in a modification of the density of states (DOS) of B 40 near the Fermi level, and therefore changes its electronic transport properties. For all possible adsorption sites, the adsorption of NH 3 exclusively leads to a decrease of the conductance of B 40 . Taking into consideration that the non-polar gas molecules (e.g. N 2 , H 2 and CH 4 ) are only physisorbed and show negligible effect on the conductance properties of B 40 , we would expect that B 40 can be used as a single-molecular gas sensor to distinguish NH 3 from non-polar gas molecules at low bias. (paper)

  18. Doping of alkali, alkaline-earth, and transition metals in covalent-organic frameworks for enhancing CO2 capture by first-principles calculations and molecular simulations.

    Science.gov (United States)

    Lan, Jianhui; Cao, Dapeng; Wang, Wenchuan; Smit, Berend

    2010-07-27

    We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transition (Sc and Ti) metals in nanoporous covalent organic frameworks (COFs), and the effects of the doped metals on CO2 capture. The results indicate that, among all the metals studied, Li, Sc, and Ti can bind with COFs stably, while Be, Mg, and Ca cannot, because the binding of Be, Mg, and Ca with COFs is very weak. Furthermore, Li, Sc, and Ti can improve the uptakes of CO2 in COFs significantly. However, the binding energy of a CO2 molecule with Sc and Ti exceeds the lower limit of chemisorptions and, thus, suffers from the difficulty of desorption. By the comparative studies above, it is found that Li is the best surface modifier of COFs for CO2 capture among all the metals studied. Therefore, we further investigate the uptakes of CO2 in the Li-doped COFs. Our simulation results show that at 298 K and 1 bar, the excess CO2 uptakes of the Li-doped COF-102 and COF-105 reach 409 and 344 mg/g, which are about eight and four times those in the nondoped ones, respectively. As the pressure increases to 40 bar, the CO2 uptakes of the Li-doped COF-102 and COF-105 reach 1349 and 2266 mg/g at 298 K, respectively, which are among the reported highest scores to date. In summary, doping of metals in porous COFs provides an efficient approach for enhancing CO2 capture.

  19. [UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations.

    Science.gov (United States)

    Woidy, Patrick; Bühl, Michael; Kraus, Florian

    2015-04-28

    Pentaammine dioxido uranium(VI) dibromide ammonia (1/1), [UO2(NH3)5]Br2·NH3, was synthesized in the form of yellow crystals by the reaction of uranyl bromide, UO2Br2, with dry liquid ammonia. The compound crystallizes orthorhombic in space group Cmcm and is isotypic to [UO2(NH3)5]Cl2·NH3 with a = 13.2499(2), b = 10.5536(1), c = 8.9126(1) Å, V = 1246.29(3) Å(3) and Z = 4 at 123 K. The UO2(2+) cation is coordinated by five ammine ligands and the coordination polyhedron can be best described as pentagonal bipyramid. Car-Parrinello molecular dynamics simulations are reported for [UO2(NH3)5](2+) in the gas phase and in liquid NH3 solution (using the BLYP density functional). According to free-energy simulations, solvation by ammonia has only a small effect on the uranyl-NH3 bond strength.

  20. Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Lingerfelt, David B.; Lestrange, Patrick J.; Radler, Joseph J.; Brown-Xu, Samantha E.; Kim, Pyosang; Castellano, Felix N.; Chen, Lin X.; Li, Xiaosong

    2017-02-24

    Materials and molecular systems exhibiting long-lived electronic coherence can facilitate coherent transport, opening the door to efficient charge and energy transport beyond traditional methods. Recently, signatures of a possible coherent, recurrent electronic motion were identified in femtosecond pump-probe spectroscopy experiments on a binuclear platinum complex, where a persistent periodic beating in the transient absorption signal’s anisotropy was observed. In this study, we investigate the excitonic dynamics that underlie the suspected electronic coherence for a series of binuclear platinum complexes exhibiting a range of interplatinum distances. Results suggest that the long-lived coherence can only result when competitive electronic couplings are in balance. At longer Pt-Pt distances, the electronic couplings between the two halves of the binuclear system weaken, and exciton localization and recombination is favored on short time scales. For short Pt-Pt distances, electronic couplings between the states in the coherent superposition are stronger than the coupling with other excitonic states, leading to long-lived coherence.

  1. NH4(+) Resides Inside the Water 20-mer Cage As Opposed to H3O(+), Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study.

    Science.gov (United States)

    Willow, Soohaeng Yoo; Singh, N Jiten; Kim, Kwang S

    2011-11-08

    Experimental vibrational predissociation spectra of the magic NH4(+)(H2O)20 clusters are close to those of the magic H3O(+)(H2O)20 clusters. It has been assumed that the geometric features of NH4(+)(H2O)20 clusters might be close to those of H3O(+)(H2O)20 clusters, in which H3O(+) resides on the surface. Car-Parrinello molecular dynamics simulations in conjunction with density functional theory calculations are performed to generate the infrared spectra of the magic NH4(+)(H2O)20 clusters. In comparison with the experimental vibrational predissociation spectra of NH4(+)(H2O)20, we find that NH4(+) is inside the cage structure of NH4(+)(H2O)20 as opposed to on the surface structure. This shows a clear distinction between the structures of NH4(+)(H2O)20 and H3O(+)(H2O)20 as well as between the hydration phenomena of NH4(+) and H3O(+).

  2. Structure and Ionic Conductivity of Li2S-P2S5 Glass Electrolytes Simulated with First-Principles Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Takeshi eBaba

    2016-06-01

    Full Text Available Lithium thiophosphate-based materials are attractive as solid electrolytes in all-solid-state lithium batteries because glass or glass-ceramic structures of these materials are associated with very high conductivity. In this work, we modeled lithium thiophosphates with amorphous structures and investigated Li+ mobilities by using molecular dynamics calculations based on density functional theory (DFT-MD. The structures of xLi2S-(100 - xP2S5 (x = 67, 70, 75, and 80 were created by randomly identifying appropriate compositions of Li+, PS43-, P2S74-, and S2- and then annealing them with DFT-MD calculations. Calculated relative stabilities of the amorphous structures with x = 67, 70, and 75 relative to crystals with the same compositions were 0.04, 0.12, and 0.16 kJ/g, respectively. The implication is that these amorphous structures are metastable. There was good agreement between calculated and experimental structure factors determined from X-ray scattering. The differences between the structure factors of amorphous structures were small, except for the first sharp diffraction peak, which was affected by the environment between Li and S atoms. Li+ diffusion coefficients obtained from DFT-MD calculations at various temperatures for picosecond simulation times were on the order of 10-3 - 10-5 Angstrom2/ps. Ionic conductivities evaluated by the Nernst-Einstein relationship at 298.15 K were on the order of 10-5 S/cm. The ionic conductivity of the amorphous structure with x = 75 was the highest among the amorphous structures because there was a balance between the number density and diffusibility of Li+. The simulations also suggested that isolated S atoms suppress Li+ migration.

  3. Structure and Ionic Conductivity of Li2S–P2S5 Glass Electrolytes Simulated with First-Principles Molecular Dynamics

    International Nuclear Information System (INIS)

    Baba, Takeshi; Kawamura, Yoshiumi

    2016-01-01

    Lithium thiophosphate-based materials are attractive as solid electrolytes in all-solid-state lithium batteries because glass or glass-ceramic structures of these materials are associated with very high conductivity. In this work, we modeled lithium thiophosphates with amorphous structures and investigated Li + mobilities by using molecular dynamics calculations based on density functional theory (DFT-MD). The structures of xLi 2 S–(100 − x)P 2 S 5 (x = 67, 70, 75, and 80) were created by randomly identifying appropriate compositions of Li + , PS 4 3− ,P 2 S 7 4− , and S 2− and then annealing them with DFT-MD calculations. Calculated relative stabilities of the amorphous structures with x = 67, 70, and 75 to crystals with the same compositions were 0.04, 0.12, and 0.16 kJ/g, respectively. The implication is that these amorphous structures are metastable. There was good agreement between calculated and experimental structure factors determined from X-ray scattering. The differences between the structure factors of amorphous structures were small, except for the first sharp diffraction peak, which was affected by the environment between Li and S atoms. Li + diffusion coefficients obtained from DFT-MD calculations at various temperatures for picosecond simulation times were on the order of 10 −3 –10 −5 Å 2 /ps. Ionic conductivities evaluated by the Nernst–Einstein relationship at 298.15 K were on the order of 10 −5 S/cm. The ionic conductivity of the amorphous structure with x = 75 was the highest among the amorphous structures because there was a balance between the number density and diffusibility of Li + . The simulations also suggested that isolated S atoms suppress Li + migration.

  4. Structure and Ionic Conductivity of Li{sub 2}S–P{sub 2}S{sub 5} Glass Electrolytes Simulated with First-Principles Molecular Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Baba, Takeshi; Kawamura, Yoshiumi, E-mail: yoshiumi_kawamura@mail.toyota.co.jp [Toyota Motor Corporation, Shizuoka (Japan)

    2016-06-02

    Lithium thiophosphate-based materials are attractive as solid electrolytes in all-solid-state lithium batteries because glass or glass-ceramic structures of these materials are associated with very high conductivity. In this work, we modeled lithium thiophosphates with amorphous structures and investigated Li{sup +} mobilities by using molecular dynamics calculations based on density functional theory (DFT-MD). The structures of xLi{sub 2}S–(100 − x)P{sub 2}S{sub 5} (x = 67, 70, 75, and 80) were created by randomly identifying appropriate compositions of Li{sup +}, PS{sub 4}{sup 3−},P{sub 2}S{sub 7}{sup 4−}, and S{sup 2−} and then annealing them with DFT-MD calculations. Calculated relative stabilities of the amorphous structures with x = 67, 70, and 75 to crystals with the same compositions were 0.04, 0.12, and 0.16 kJ/g, respectively. The implication is that these amorphous structures are metastable. There was good agreement between calculated and experimental structure factors determined from X-ray scattering. The differences between the structure factors of amorphous structures were small, except for the first sharp diffraction peak, which was affected by the environment between Li and S atoms. Li{sup +} diffusion coefficients obtained from DFT-MD calculations at various temperatures for picosecond simulation times were on the order of 10{sup −3}–10{sup −5} Å{sup 2}/ps. Ionic conductivities evaluated by the Nernst–Einstein relationship at 298.15 K were on the order of 10{sup −5} S/cm. The ionic conductivity of the amorphous structure with x = 75 was the highest among the amorphous structures because there was a balance between the number density and diffusibility of Li{sup +}. The simulations also suggested that isolated S atoms suppress Li{sup +} migration.

  5. First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures

    International Nuclear Information System (INIS)

    Ivashchenko, V.I.; Veprek, S.; Turchi, P.E.A.; Shevchenko, V.I.; Leszczynski, J.; Gorb, L.; Hill, F.

    2014-01-01

    First-principles quantum molecular dynamics investigations of TiN(001)/AlN and ZrN(001)/AlN heterostructures with one and two monolayers (1 ML and 2 ML) of AlN interfacial layers were carried out in the temperature range of 0–1400 K with subsequent static relaxation. It is shown that the epitaxially stabilized cubic B1-AlN interfacial layers are preserved in all TiN(001)/AlN heterostructures over the whole temperature range. In the ZrN(001)/AlN heterostructures, the B1-AlN(001) interfacial layer exists at 0 K, but it transforms into a distorted one at 10 K consisting of tetrahedral AlN 4 , octahedral AlN 6 , and AlN 5 units. The thermal stability of the interfaces was investigated by studying the phonon dynamic stability of the B1-AlN phase with different lattice parameters. The calculations showed that the B1-AlN interface should be unstable in ZrN(001)/AlN heterostructures and nanocomposites, and in those based on transition metal nitrides with lattice parameters larger than 4.4 Å. Electronic band structure calculations showed that energy gap forms around the Fermi energy for all interfaces. The formation of the interfacial AlN layer in TiN and ZrN crystals reduces their ideal tensile and shear strengths. Upon tensile load, decohesion occurs between Ti (Zr) and N atoms adjacent to the 1 ML AlN interfacial layer, whereas in the case of 2 ML AlN it occurs inside the TiN and ZrN slabs. The experimentally reported strength enhancement in the TiN/AlN and ZrN/AlN heterostructures is attributed to impeding effect of the interfacial layer on the plastic flow. - Highlights: • First-principles quantum molecular dynamics studies were conducted. • TiN- and ZrN-based heterostructures with one and two AlN interfacial layers. • Stability and structural transformation between 0 and 1400 K have been calculated. • Stress–strain relationships and ideal strengths determined. • Systems which may form stable superhard heterostructures are identified

  6. First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Ivashchenko, V.I., E-mail: ivash@ipms.kiev.ua [Institute of Problems of Material Science, National Academy of Science of Ukraine, Krzhyzhanosky str. 3, 03142 Kyiv (Ukraine); Veprek, S., E-mail: stan.veprek@lrz.tum.de [Department of Chemistry, Technical University Munich, Lichtenbergstrasse 4, D-85747 Garching (Germany); Turchi, P.E.A. [Lawrence Livermore National Laboratory (L-352), P.O. Box 808, Livermore, CA 94551 (United States); Shevchenko, V.I. [Institute of Problems of Material Science, National Academy of Science of Ukraine, Krzhyzhanosky str. 3, 03142 Kyiv (Ukraine); Leszczynski, J. [Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS 39217 (United States); Gorb, L. [Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS 39217 (United States); U.S. Army ERDC, Vicksburg, MS 39180 (United States); Hill, F. [U.S. Army ERDC, Vicksburg, MS 39180 (United States)

    2014-08-01

    First-principles quantum molecular dynamics investigations of TiN(001)/AlN and ZrN(001)/AlN heterostructures with one and two monolayers (1 ML and 2 ML) of AlN interfacial layers were carried out in the temperature range of 0–1400 K with subsequent static relaxation. It is shown that the epitaxially stabilized cubic B1-AlN interfacial layers are preserved in all TiN(001)/AlN heterostructures over the whole temperature range. In the ZrN(001)/AlN heterostructures, the B1-AlN(001) interfacial layer exists at 0 K, but it transforms into a distorted one at 10 K consisting of tetrahedral AlN{sub 4}, octahedral AlN{sub 6}, and AlN{sub 5} units. The thermal stability of the interfaces was investigated by studying the phonon dynamic stability of the B1-AlN phase with different lattice parameters. The calculations showed that the B1-AlN interface should be unstable in ZrN(001)/AlN heterostructures and nanocomposites, and in those based on transition metal nitrides with lattice parameters larger than 4.4 Å. Electronic band structure calculations showed that energy gap forms around the Fermi energy for all interfaces. The formation of the interfacial AlN layer in TiN and ZrN crystals reduces their ideal tensile and shear strengths. Upon tensile load, decohesion occurs between Ti (Zr) and N atoms adjacent to the 1 ML AlN interfacial layer, whereas in the case of 2 ML AlN it occurs inside the TiN and ZrN slabs. The experimentally reported strength enhancement in the TiN/AlN and ZrN/AlN heterostructures is attributed to impeding effect of the interfacial layer on the plastic flow. - Highlights: • First-principles quantum molecular dynamics studies were conducted. • TiN- and ZrN-based heterostructures with one and two AlN interfacial layers. • Stability and structural transformation between 0 and 1400 K have been calculated. • Stress–strain relationships and ideal strengths determined. • Systems which may form stable superhard heterostructures are identified.

  7. First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites

    International Nuclear Information System (INIS)

    Ivashchenko, V.I.; Veprek, S.; Argon, A.S.; Turchi, P.E.A.; Gorb, L.; Hill, F.; Leszczynski, J.

    2015-01-01

    TiN/SiN x heterostructures with one monolayer of the interfacial SiN x have been investigated in the framework of first-principles molecular dynamics calculations in the temperature range of 0 to 1400 K with subsequent static relaxation. The atomic configurations, thermal stability and stress–strain relations have been calculated. Among the heterostructures studied, only the TiN(111)/SiN/TiN(111) and TiN(111)/Si 2 N 3 /TiN(111) ones are thermally stable. Upon tensile load, decohesion occurs between the Ti−N bonds adjacent to the SiN x interfacial layer for TiN(001)/SiN/TiN(001) and TiN(111)/Si 2 N 3 /TiN(111) heterostructures, and inside the TiN slab for TiN(001)/Si 3 N 4 /TiN(001) and TiN(110)/SiN/TiN(110) ones. Upon shear, failure occurs in TiN near the interfaces in all the heterostructures, except for the TiN(001)/Si 3 N 4 /TiN(001) one, for which the plastic flow occurs inside the TiN slab. Based on these results we estimate the maximum achievable hardness of nc-TiN/Si 3 N 4 nanocomposites free of impurities to be about 170 GPa. - Highlights: • Interface stability in TiN/SiN x heterostructures at T ≤ 1400 K is studied by quantum molecular dynamics. • Ideal decohesion and shear strengths of the heterostructures have been calculated. • Achievable hardness of nc-TiN/Si 3 N 4 -like nanocomposites of about 170 GPa is calculated. • Experimentally achieved lower hardness is limited by flaws, such as oxygen impurities

  8. First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiN{sub x} heterostructures, and the achievable hardness of the nc-TiN/SiN{sub x} nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Ivashchenko, V.I., E-mail: ivash@ipms.kiev.ua [Institute of Problems of Material Science, National Academy of Science of Ukraine, Krzhyzhanosky Str. 3, 03142 Kyiv (Ukraine); Veprek, S., E-mail: stan.veprek@lrz.tum.de [Department of Chemistry, Technical University Munich, Lichtenbergstrasse 4, D-85747 Garching (Germany); Argon, A.S. [Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139 (United States); Turchi, P.E.A. [Lawrence Livermore National Laboratory (L-352), P.O. Box 808, Livermore, CA 94551 (United States); Gorb, L. [Badger Technical Services, LLC, Vicksburg, MS 39180 (United States); U.S. Army ERDC, Vicksburg, MS 39180 (United States); Hill, F. [U.S. Army ERDC, Vicksburg, MS 39180 (United States); Leszczynski, J. [Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS 39217 (United States)

    2015-03-02

    TiN/SiN{sub x} heterostructures with one monolayer of the interfacial SiN{sub x} have been investigated in the framework of first-principles molecular dynamics calculations in the temperature range of 0 to 1400 K with subsequent static relaxation. The atomic configurations, thermal stability and stress–strain relations have been calculated. Among the heterostructures studied, only the TiN(111)/SiN/TiN(111) and TiN(111)/Si{sub 2}N{sub 3}/TiN(111) ones are thermally stable. Upon tensile load, decohesion occurs between the Ti−N bonds adjacent to the SiN{sub x} interfacial layer for TiN(001)/SiN/TiN(001) and TiN(111)/Si{sub 2}N{sub 3}/TiN(111) heterostructures, and inside the TiN slab for TiN(001)/Si{sub 3}N{sub 4}/TiN(001) and TiN(110)/SiN/TiN(110) ones. Upon shear, failure occurs in TiN near the interfaces in all the heterostructures, except for the TiN(001)/Si{sub 3}N{sub 4}/TiN(001) one, for which the plastic flow occurs inside the TiN slab. Based on these results we estimate the maximum achievable hardness of nc-TiN/Si{sub 3}N{sub 4} nanocomposites free of impurities to be about 170 GPa. - Highlights: • Interface stability in TiN/SiN{sub x} heterostructures at T ≤ 1400 K is studied by quantum molecular dynamics. • Ideal decohesion and shear strengths of the heterostructures have been calculated. • Achievable hardness of nc-TiN/Si{sub 3}N{sub 4}-like nanocomposites of about 170 GPa is calculated. • Experimentally achieved lower hardness is limited by flaws, such as oxygen impurities.

  9. The gauge principle vs. the equivalence principle

    International Nuclear Information System (INIS)

    Gates, S.J. Jr.

    1984-01-01

    Within the context of field theory, it is argued that the role of the equivalence principle may be replaced by the principle of gauge invariance to provide a logical framework for theories of gravitation

  10. Equivalence principles and electromagnetism

    Science.gov (United States)

    Ni, W.-T.

    1977-01-01

    The implications of the weak equivalence principles are investigated in detail for electromagnetic systems in a general framework. In particular, it is shown that the universality of free-fall trajectories (Galileo weak equivalence principle) does not imply the validity of the Einstein equivalence principle. However, the Galileo principle plus the universality of free-fall rotation states does imply the Einstein principle.

  11. Principles of Bioenergetics

    CERN Document Server

    Skulachev, Vladimir P; Kasparinsky, Felix O

    2013-01-01

    Principles of Bioenergetics summarizes one of the quickly growing branches of modern biochemistry. Bioenergetics concerns energy transductions occurring in living systems and this book pays special attention to molecular mechanisms of these processes. The main subject of the book is the "energy coupling membrane" which refers to inner membranes of intracellular organelles, for example, mitochondria and chloroplasts. Cellular cytoplasmic membranes where respiratory and photosynthetic energy transducers, as well as ion-transporting ATP-synthases (ATPases) are also part of this membrane. Significant attention is paid to the alternative function of mitochondria as generators of reactive oxygen species (ROS) that mediate programmed death of cells (apoptosis and necrosis) and organisms (phenoptosis). The latter process is considered as a key mechanism of aging which may be suppressed by mitochondria-targeted antioxidants.

  12. Toward control of the metal-organic interfacial electronic structure in molecular electronics: a first-principles study on self-assembled monolayers of pi-conjugated molecules on noble metals.

    Science.gov (United States)

    Heimel, Georg; Romaner, Lorenz; Zojer, Egbert; Brédas, Jean-Luc

    2007-04-01

    Self-assembled monolayers (SAMs) of organic molecules provide an important tool to tune the work function of electrodes in plastic electronics and significantly improve device performance. Also, the energetic alignment of the frontier molecular orbitals in the SAM with the Fermi energy of a metal electrode dominates charge transport in single-molecule devices. On the basis of first-principles calculations on SAMs of pi-conjugated molecules on noble metals, we provide a detailed description of the mechanisms that give rise to and intrinsically link these interfacial phenomena at the atomic level. The docking chemistry on the metal side of the SAM determines the level alignment, while chemical modifications on the far side provide an additional, independent handle to modify the substrate work function; both aspects can be tuned over several eV. The comprehensive picture established in this work provides valuable guidelines for controlling charge-carrier injection in organic electronics and current-voltage characteristics in single-molecule devices.

  13. Molecular Gerontology: Principles and Perspectives for Interventions

    DEFF Research Database (Denmark)

    Rattan, Suresh

    2014-01-01

    Research has clearly established a link between omega-3 fatty acids and general health, particularly cardiovascular health. Omega-3 Fatty Acids in Brain and Neurological Health is the first book to focus exclusively on the role of omega-3 fatty acids on general brain health. The articles...... some of the most recent research, including the role of omega-3 fatty acid supplements on hippocampal neurogenesis, substantia nigra modulation, migraine headaches, the developing brain in animals, sleep, and neurodegenerative diseases. This collection helps to push research forward toward a complete...

  14. Molecular dynamics for fermions

    International Nuclear Information System (INIS)

    Feldmeier, H.; Schnack, J.

    2000-02-01

    The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular dynamics models to describe indistinguishable fermions. Early attempts to include effects of the Pauli principle by means of nonlocal potentials as well as more recent models which work with antisymmetrized many-body states are reviewed under these premises. (orig.)

  15. Principles of Bioremediation Assessment

    Science.gov (United States)

    Madsen, E. L.

    2001-12-01

    Although microorganisms have successfully and spontaneously maintained the biosphere since its inception, industrialized societies now produce undesirable chemical compounds at rates that outpace naturally occurring microbial detoxification processes. This presentation provides an overview of both the complexities of contaminated sites and methodological limitations in environmental microbiology that impede the documentation of biodegradation processes in the field. An essential step toward attaining reliable bioremediation technologies is the development of criteria which prove that microorganisms in contaminated field sites are truly active in metabolizing contaminants of interest. These criteria, which rely upon genetic, biochemical, physiological, and ecological principles and apply to both in situ and ex situ bioremediation strategies include: (i) internal conservative tracers; (ii) added conservative tracers; (iii) added radioactive tracers; (iv) added isotopic tracers; (v) stable isotopic fractionation patterns; (vi) detection of intermediary metabolites; (vii) replicated field plots; (viii) microbial metabolic adaptation; (ix) molecular biological indicators; (x) gradients of coreactants and/or products; (xi) in situ rates of respiration; (xii) mass balances of contaminants, coreactants, and products; and (xiii) computer modeling that incorporates transport and reactive stoichiometries of electron donors and acceptors. The ideal goal is achieving a quantitative understanding of the geochemistry, hydrogeology, and physiology of complex real-world systems.

  16. Radiation protection principles

    International Nuclear Information System (INIS)

    Ismail Bahari

    2007-01-01

    The presentation outlines the aspects of radiation protection principles. It discussed the following subjects; radiation hazards and risk, the objectives of radiation protection, three principles of the system - justification of practice, optimization of protection and safety, dose limit

  17. Principles of project management

    Science.gov (United States)

    1982-01-01

    The basic principles of project management as practiced by NASA management personnel are presented. These principles are given as ground rules and guidelines to be used in the performance of research, development, construction or operational assignments.

  18. The certainty principle (review)

    OpenAIRE

    Arbatsky, D. A.

    2006-01-01

    The certainty principle (2005) allowed to conceptualize from the more fundamental grounds both the Heisenberg uncertainty principle (1927) and the Mandelshtam-Tamm relation (1945). In this review I give detailed explanation and discussion of the certainty principle, oriented to all physicists, both theorists and experimenters.

  19. Quantum Action Principle with Generalized Uncertainty Principle

    OpenAIRE

    Gu, Jie

    2013-01-01

    One of the common features in all promising candidates of quantum gravity is the existence of a minimal length scale, which naturally emerges with a generalized uncertainty principle, or equivalently a modified commutation relation. Schwinger's quantum action principle was modified to incorporate this modification, and was applied to the calculation of the kernel of a free particle, partly recovering the result previously studied using path integral.

  20. Virial theorem and hypervirial theorem in a spherical geometry

    International Nuclear Information System (INIS)

    Li Yan; Chen Jingling; Zhang Fulin

    2011-01-01

    The virial theorem in the one- and two-dimensional spherical geometry are presented in both classical and quantum mechanics. Choosing a special class of hypervirial operators, the quantum hypervirial relations in the spherical spaces are obtained. With the aid of the Hellmann-Feynman theorem, these relations can be used to formulate a perturbation theorem without wavefunctions, corresponding to the hypervirial-Hellmann-Feynman theorem perturbation theorem of Euclidean geometry. The one-dimensional harmonic oscillator and two-dimensional Coulomb system in the spherical spaces are given as two sample examples to illustrate the perturbation method. (paper)

  1. Dimensional cosmological principles

    International Nuclear Information System (INIS)

    Chi, L.K.

    1985-01-01

    The dimensional cosmological principles proposed by Wesson require that the density, pressure, and mass of cosmological models be functions of the dimensionless variables which are themselves combinations of the gravitational constant, the speed of light, and the spacetime coordinates. The space coordinate is not the comoving coordinate. In this paper, the dimensional cosmological principle and the dimensional perfect cosmological principle are reformulated by using the comoving coordinate. The dimensional perfect cosmological principle is further modified to allow the possibility that mass creation may occur. Self-similar spacetimes are found to be models obeying the new dimensional cosmological principle

  2. Molecular Beacons in Diagnostics

    OpenAIRE

    Tyagi, Sanjay; Kramer, Fred Russell

    2012-01-01

    Recent technical advances have begun to realize the potential of molecular beacons to test for diverse infections in clinical diagnostic laboratories. These include the ability to test for, and quantify, multiple pathogens in the same clinical sample, and to detect antibiotic resistant strains within hours. The design principles of molecular beacons have also spawned a variety of allied technologies.

  3. Physical acoustics principles and methods

    CERN Document Server

    Mason, Warren P

    1964-01-01

    Physical Acoustics: Principles and Methods, Volume l-Part A focuses on high frequency sound waves in gases, liquids, and solids that have been proven as powerful tools in analyzing the molecular, defect, domain wall, and other types of motions. The selection first tackles wave propagation in fluids and normal solids and guided wave propagation in elongated cylinders and plates. Discussions focus on fundamentals of continuum mechanics; small-amplitude waves in a linear viscoelastic medium; representation of oscillations and waves; and special effects associated with guided elastic waves in plat

  4. Biomechanics principles and practices

    CERN Document Server

    Peterson, Donald R

    2014-01-01

    Presents Current Principles and ApplicationsBiomedical engineering is considered to be the most expansive of all the engineering sciences. Its function involves the direct combination of core engineering sciences as well as knowledge of nonengineering disciplines such as biology and medicine. Drawing on material from the biomechanics section of The Biomedical Engineering Handbook, Fourth Edition and utilizing the expert knowledge of respected published scientists in the application and research of biomechanics, Biomechanics: Principles and Practices discusses the latest principles and applicat

  5. Fusion research principles

    CERN Document Server

    Dolan, Thomas James

    2013-01-01

    Fusion Research, Volume I: Principles provides a general description of the methods and problems of fusion research. The book contains three main parts: Principles, Experiments, and Technology. The Principles part describes the conditions necessary for a fusion reaction, as well as the fundamentals of plasma confinement, heating, and diagnostics. The Experiments part details about forty plasma confinement schemes and experiments. The last part explores various engineering problems associated with reactor design, vacuum and magnet systems, materials, plasma purity, fueling, blankets, neutronics

  6. [The template principle: paradigm of modern genetics].

    Science.gov (United States)

    Inge-Vechtomov, S G

    2013-01-01

    The idea of continuity in living systems, which was initially developed in mid-19th century, reached its peak in 1928 thanks to N.K. Koltsov, who proposed the template principle in chromosome reproduction. The determination of genetic functions of nucleic acids and the advent of molecular genetics led to F. Crick's statement of the central dogma of molecular biology in 1958. This dogma became a contemporary version of the template principle (templates of the first order). The discovery of "protein inheritance" underlay the notion of steric or conformational templates (second order) for reproducing conformation in a number of proteins. The template principle supplemented by this notion claims to be the main paradigm of modern genetics.

  7. Database principles programming performance

    CERN Document Server

    O'Neil, Patrick

    2014-01-01

    Database: Principles Programming Performance provides an introduction to the fundamental principles of database systems. This book focuses on database programming and the relationships between principles, programming, and performance.Organized into 10 chapters, this book begins with an overview of database design principles and presents a comprehensive introduction to the concepts used by a DBA. This text then provides grounding in many abstract concepts of the relational model. Other chapters introduce SQL, describing its capabilities and covering the statements and functions of the programmi

  8. Principles of ecotoxicology

    National Research Council Canada - National Science Library

    Walker, C. H

    2012-01-01

    "Now in its fourth edition, this exceptionally accessible text provides students with a multidisciplinary perspective and a grounding in the fundamental principles required for research in toxicology today...

  9. APPLYING THE PRINCIPLES OF ACCOUNTING IN

    OpenAIRE

    NAGY CRISTINA MIHAELA; SABĂU CRĂCIUN; ”Tibiscus” University of Timişoara, Faculty of Economic Science

    2015-01-01

    The application of accounting principles (accounting principle on accrual basis; principle of business continuity; method consistency principle; prudence principle; independence principle; the principle of separate valuation of assets and liabilities; intangibility principle; non-compensation principle; the principle of substance over form; the principle of threshold significance) to companies that are in bankruptcy procedure has a number of particularities. Thus, some principl...

  10. The genetic difference principle.

    Science.gov (United States)

    Farrelly, Colin

    2004-01-01

    In the newly emerging debates about genetics and justice three distinct principles have begun to emerge concerning what the distributive aim of genetic interventions should be. These principles are: genetic equality, a genetic decent minimum, and the genetic difference principle. In this paper, I examine the rationale of each of these principles and argue that genetic equality and a genetic decent minimum are ill-equipped to tackle what I call the currency problem and the problem of weight. The genetic difference principle is the most promising of the three principles and I develop this principle so that it takes seriously the concerns of just health care and distributive justice in general. Given the strains on public funds for other important social programmes, the costs of pursuing genetic interventions and the nature of genetic interventions, I conclude that a more lax interpretation of the genetic difference principle is appropriate. This interpretation stipulates that genetic inequalities should be arranged so that they are to the greatest reasonable benefit of the least advantaged. Such a proposal is consistent with prioritarianism and provides some practical guidance for non-ideal societies--that is, societies that do not have the endless amount of resources needed to satisfy every requirement of justice.

  11. The principle of equivalence

    International Nuclear Information System (INIS)

    Unnikrishnan, C.S.

    1994-01-01

    Principle of equivalence was the fundamental guiding principle in the formulation of the general theory of relativity. What are its key elements? What are the empirical observations which establish it? What is its relevance to some new experiments? These questions are discussed in this article. (author). 11 refs., 5 figs

  12. The Dutch premium principle

    NARCIS (Netherlands)

    van Heerwaarden, A.E.; Kaas, R.

    1992-01-01

    A premium principle is derived, in which the loading for a risk is the reinsurance loading for an excess-of-loss cover. It is shown that the principle is well-behaved in the sense that it results in larger premiums for risks that are larger in stop-loss order or in stochastic dominance.

  13. A new computing principle

    International Nuclear Information System (INIS)

    Fatmi, H.A.; Resconi, G.

    1988-01-01

    In 1954 while reviewing the theory of communication and cybernetics the late Professor Dennis Gabor presented a new mathematical principle for the design of advanced computers. During our work on these computers it was found that the Gabor formulation can be further advanced to include more recent developments in Lie algebras and geometric probability, giving rise to a new computing principle

  14. The anthropic principle

    International Nuclear Information System (INIS)

    Carr, B.J.

    1982-01-01

    The anthropic principle (the conjecture that certain features of the world are determined by the existence of Man) is discussed with the listing of the objections, and is stated that nearly all the constants of nature may be determined by the anthropic principle which does not give exact values for the constants but only their orders of magnitude. (J.T.)

  15. Mach's holographic principle

    International Nuclear Information System (INIS)

    Khoury, Justin; Parikh, Maulik

    2009-01-01

    Mach's principle is the proposition that inertial frames are determined by matter. We put forth and implement a precise correspondence between matter and geometry that realizes Mach's principle. Einstein's equations are not modified and no selection principle is applied to their solutions; Mach's principle is realized wholly within Einstein's general theory of relativity. The key insight is the observation that, in addition to bulk matter, one can also add boundary matter. Given a space-time, and thus the inertial frames, we can read off both boundary and bulk stress tensors, thereby relating matter and geometry. We consider some global conditions that are necessary for the space-time to be reconstructible, in principle, from bulk and boundary matter. Our framework is similar to that of the black hole membrane paradigm and, in asymptotically anti-de Sitter space-times, is consistent with holographic duality.

  16. Variational principles in physics

    CERN Document Server

    Basdevant, Jean-Louis

    2007-01-01

    Optimization under constraints is an essential part of everyday life. Indeed, we routinely solve problems by striking a balance between contradictory interests, individual desires and material contingencies. This notion of equilibrium was dear to thinkers of the enlightenment, as illustrated by Montesquieu’s famous formulation: "In all magistracies, the greatness of the power must be compensated by the brevity of the duration." Astonishingly, natural laws are guided by a similar principle. Variational principles have proven to be surprisingly fertile. For example, Fermat used variational methods to demonstrate that light follows the fastest route from one point to another, an idea which came to be known as Fermat’s principle, a cornerstone of geometrical optics. Variational Principles in Physics explains variational principles and charts their use throughout modern physics. The heart of the book is devoted to the analytical mechanics of Lagrange and Hamilton, the basic tools of any physicist. Prof. Basdev...

  17. Limitations of Boltzmann's principle

    International Nuclear Information System (INIS)

    Lavenda, B.H.

    1995-01-01

    The usual form of Boltzmann's principle assures that maximum entropy, or entropy reduction, occurs with maximum probability, implying a unimodal distribution. Boltzmann's principle cannot be applied to nonunimodal distributions, like the arcsine law, because the entropy may be concave only over a limited portion of the interval. The method of subordination shows that the arcsine distribution corresponds to a process with a single degree of freedom, thereby confirming the invalidation of Boltzmann's principle. The fractalization of time leads to a new distribution in which arcsine and Cauchy distributions can coexist simultaneously for nonintegral degrees of freedom between √2 and 2

  18. Biomedical engineering principles

    CERN Document Server

    Ritter, Arthur B; Valdevit, Antonio; Ascione, Alfred N

    2011-01-01

    Introduction: Modeling of Physiological ProcessesCell Physiology and TransportPrinciples and Biomedical Applications of HemodynamicsA Systems Approach to PhysiologyThe Cardiovascular SystemBiomedical Signal ProcessingSignal Acquisition and ProcessingTechniques for Physiological Signal ProcessingExamples of Physiological Signal ProcessingPrinciples of BiomechanicsPractical Applications of BiomechanicsBiomaterialsPrinciples of Biomedical Capstone DesignUnmet Clinical NeedsEntrepreneurship: Reasons why Most Good Designs Never Get to MarketAn Engineering Solution in Search of a Biomedical Problem

  19. Modern electronic maintenance principles

    CERN Document Server

    Garland, DJ

    2013-01-01

    Modern Electronic Maintenance Principles reviews the principles of maintaining modern, complex electronic equipment, with emphasis on preventive and corrective maintenance. Unfamiliar subjects such as the half-split method of fault location, functional diagrams, and fault finding guides are explained. This book consists of 12 chapters and begins by stressing the need for maintenance principles and discussing the problem of complexity as well as the requirements for a maintenance technician. The next chapter deals with the connection between reliability and maintenance and defines the terms fai

  20. [Bioethics of principles].

    Science.gov (United States)

    Pérez-Soba Díez del Corral, Juan José

    2008-01-01

    Bioethics emerges about the tecnological problems of acting in human life. Emerges also the problem of the moral limits determination, because they seem exterior of this practice. The Bioethics of Principles, take his rationality of the teleological thinking, and the autonomism. These divergence manifest the epistemological fragility and the great difficulty of hmoralñ thinking. This is evident in the determination of autonomy's principle, it has not the ethical content of Kant's propose. We need a new ethic rationality with a new refelxion of new Principles whose emerges of the basic ethic experiences.

  1. Principles of dynamics

    CERN Document Server

    Hill, Rodney

    2013-01-01

    Principles of Dynamics presents classical dynamics primarily as an exemplar of scientific theory and method. This book is divided into three major parts concerned with gravitational theory of planetary systems; general principles of the foundations of mechanics; and general motion of a rigid body. Some of the specific topics covered are Keplerian Laws of Planetary Motion; gravitational potential and potential energy; and fields of axisymmetric bodies. The principles of work and energy, fictitious body-forces, and inertial mass are also looked into. Other specific topics examined are kinematics

  2. Hamilton's principle for beginners

    International Nuclear Information System (INIS)

    Brun, J L

    2007-01-01

    I find that students have difficulty with Hamilton's principle, at least the first time they come into contact with it, and therefore it is worth designing some examples to help students grasp its complex meaning. This paper supplies the simplest example to consolidate the learning of the quoted principle: that of a free particle moving along a line. Next, students are challenged to add gravity to reinforce the argument and, finally, a two-dimensional motion in a vertical plane is considered. Furthermore these examples force us to be very clear about such an abstract principle

  3. Developing principles of growth

    DEFF Research Database (Denmark)

    Neergaard, Helle; Fleck, Emma

    of the principles of growth among women-owned firms. Using an in-depth case study methodology, data was collected from women-owned firms in Denmark and Ireland, as these countries are similar in contextual terms, e.g. population and business composition, dominated by micro, small and medium-sized enterprises....... Extending on principles put forward in effectuation theory, we propose that women grow their firms according to five principles which enable women’s enterprises to survive in the face of crises such as the current financial world crisis....

  4. Vaccinology: principles and practice

    National Research Council Canada - National Science Library

    Morrow, John

    2012-01-01

    ... principles to implementation. This is an authoritative textbook that details a comprehensive and systematic approach to the science of vaccinology focusing on not only basic science, but the many stages required to commercialize...

  5. On the invariance principle

    Energy Technology Data Exchange (ETDEWEB)

    Moller-Nielsen, Thomas [University of Oxford (United Kingdom)

    2014-07-01

    Physicists and philosophers have long claimed that the symmetries of our physical theories - roughly speaking, those transformations which map solutions of the theory into solutions - can provide us with genuine insight into what the world is really like. According to this 'Invariance Principle', only those quantities which are invariant under a theory's symmetries should be taken to be physically real, while those quantities which vary under its symmetries should not. Physicists and philosophers, however, are generally divided (or, indeed, silent) when it comes to explaining how such a principle is to be justified. In this paper, I spell out some of the problems inherent in other theorists' attempts to justify this principle, and sketch my own proposed general schema for explaining how - and when - the Invariance Principle can indeed be used as a legitimate tool of metaphysical inference.

  6. Principles of applied statistics

    National Research Council Canada - National Science Library

    Cox, D. R; Donnelly, Christl A

    2011-01-01

    .... David Cox and Christl Donnelly distil decades of scientific experience into usable principles for the successful application of statistics, showing how good statistical strategy shapes every stage of an investigation...

  7. Minimum entropy production principle

    Czech Academy of Sciences Publication Activity Database

    Maes, C.; Netočný, Karel

    2013-01-01

    Roč. 8, č. 7 (2013), s. 9664-9677 ISSN 1941-6016 Institutional support: RVO:68378271 Keywords : MINEP Subject RIV: BE - Theoretical Physics http://www.scholarpedia.org/article/Minimum_entropy_production_principle

  8. Global ethics and principlism.

    Science.gov (United States)

    Gordon, John-Stewart

    2011-09-01

    This article examines the special relation between common morality and particular moralities in the four-principles approach and its use for global ethics. It is argued that the special dialectical relation between common morality and particular moralities is the key to bridging the gap between ethical universalism and relativism. The four-principles approach is a good model for a global bioethics by virtue of its ability to mediate successfully between universal demands and cultural diversity. The principle of autonomy (i.e., the idea of individual informed consent), however, does need to be revised so as to make it compatible with alternatives such as family- or community-informed consent. The upshot is that the contribution of the four-principles approach to global ethics lies in the so-called dialectical process and its power to deal with cross-cultural issues against the background of universal demands by joining them together.

  9. Microprocessors principles and applications

    CERN Document Server

    Debenham, Michael J

    1979-01-01

    Microprocessors: Principles and Applications deals with the principles and applications of microprocessors and covers topics ranging from computer architecture and programmed machines to microprocessor programming, support systems and software, and system design. A number of microprocessor applications are considered, including data processing, process control, and telephone switching. This book is comprised of 10 chapters and begins with a historical overview of computers and computing, followed by a discussion on computer architecture and programmed machines, paying particular attention to t

  10. Electrical and electronic principles

    CERN Document Server

    Knight, S A

    1991-01-01

    Electrical and Electronic Principles, 2, Second Edition covers the syllabus requirements of BTEC Unit U86/329, including the principles of control systems and elements of data transmission. The book first tackles series and parallel circuits, electrical networks, and capacitors and capacitance. Discussions focus on flux density, electric force, permittivity, Kirchhoff's laws, superposition theorem, arrangement of resistors, internal resistance, and powers in a circuit. The text then takes a look at capacitors in circuit, magnetism and magnetization, electromagnetic induction, and alternating v

  11. Microwave system engineering principles

    CERN Document Server

    Raff, Samuel J

    1977-01-01

    Microwave System Engineering Principles focuses on the calculus, differential equations, and transforms of microwave systems. This book discusses the basic nature and principles that can be derived from thermal noise; statistical concepts and binomial distribution; incoherent signal processing; basic properties of antennas; and beam widths and useful approximations. The fundamentals of propagation; LaPlace's Equation and Transmission Line (TEM) waves; interfaces between homogeneous media; modulation, bandwidth, and noise; and communications satellites are also deliberated in this text. This bo

  12. Electrical and electronic principles

    CERN Document Server

    Knight, SA

    1988-01-01

    Electrical and Electronic Principles, 3 focuses on the principles involved in electrical and electronic circuits, including impedance, inductance, capacitance, and resistance.The book first deals with circuit elements and theorems, D.C. transients, and the series circuits of alternating current. Discussions focus on inductance and resistance in series, resistance and capacitance in series, power factor, impedance, circuit magnification, equation of charge, discharge of a capacitor, transfer of power, and decibels and attenuation. The manuscript then examines the parallel circuits of alternatin

  13. Remark on Heisenberg's principle

    International Nuclear Information System (INIS)

    Noguez, G.

    1988-01-01

    Application of Heisenberg's principle to inertial frame transformations allows a distinction between three commutative groups of reciprocal transformations along one direction: Galilean transformations, dual transformations, and Lorentz transformations. These are three conjugate groups and for a given direction, the related commutators are all proportional to one single conjugation transformation which compensates for uniform and rectilinear motions. The three transformation groups correspond to three complementary ways of measuring space-time as a whole. Heisenberg's Principle then gets another explanation [fr

  14. Structural principles in network glasses

    International Nuclear Information System (INIS)

    Boolchand, P.

    1986-01-01

    Substantial progress in decoding the structure of network glasses has taken place in the past few years. Crucial insights into the molecular structure of glasses have emerged by application of Raman bond and Moessbauer site spectroscopy. In this context, the complimentary role of each spectroscopy as a check on the interpretation of the other, is perhaps one of the more significant developments in the field. New advances in the theory of the subject have also taken place. It is thus appropriate to inquire what general principles if any, have emerged on the structure of real glasses. The author reviews some of the principal ideas on the structure of inorganic network glasses with the aid of specific examples. (Auth.)

  15. Optimality principles in the regulation of metabolic networks

    NARCIS (Netherlands)

    Berkhout, J.; Bruggeman, F.J.; Teusink, B.

    2012-01-01

    One of the challenging tasks in systems biology is to understand how molecular networks give rise to emergent functionality and whether universal design principles apply to molecular networks. To achieve this, the biophysical, evolutionary and physiological constraints that act on those networks

  16. Molecular Electronic Shift Registers

    Science.gov (United States)

    Beratan, David N.; Onuchic, Jose N.

    1990-01-01

    Molecular-scale shift registers eventually constructed as parts of high-density integrated memory circuits. In principle, variety of organic molecules makes possible large number of different configurations and modes of operation for such shift-register devices. Several classes of devices and implementations in some specific types of molecules proposed. All based on transfer of electrons or holes along chains of repeating molecular units.

  17. The Pauli exclusion principle origin, verifications and applications

    CERN Document Server

    Kaplan, Ilya G

    2017-01-01

    This is the first scientific book devoted to the Pauli Exclusion Principle, which is a fundamental principle of quantum mechanics and is permanently applied in chemistry, physics, molecular biology and in physical astronomy. However, while the principle has been studied for more than 90 years, rigorous theoretical foundations still have not been established and many unsolved problems remain. Following an introduction and historical survey, this book discusses the still unresolved questions around this fundamental principle. For instance, why, according to the Pauli Exclusion Principle, are only symmetric and antisymmetric permutation symmetries for identical particles realized, while the Schrödinger equation is satisfied by functions with any permutation symmetry? Chapter 3 covers possible answers to this, while chapter 4 presents effective and elegant methods for finding the Pauli-allowed states in atomic, molecular and nuclear spectroscopy. Chapter 5 discusses parastatistics and fractional statistics, dem...

  18. The principles of teratology: are they still true?

    Science.gov (United States)

    Friedman, Jan M

    2010-10-01

    James Wilson originally proposed a set of "Principles of Teratology" in 1959, the year before he helped to found the Teratology Society. By 1977, when these Principles were presented in a more definitive form in Wilson and Fraser's Handbook of Teratology, they had become a standard formulation of the basic tenets of the field. Wilson's Principles have continued to guide scientific research in teratology, and they are widely used in teaching. Recent advances in our knowledge of the molecular and cellular bases of embryogenesis serve only to provide a deeper understanding of the fundamental developmental mechanisms that underlie Wilson's Principles of Teratology. © 2010 Wiley-Liss, Inc.

  19. Virial theorem and the Born-Oppenheimer approximation at different orders of perturbation

    International Nuclear Information System (INIS)

    Olivier, Gabriel; Weislinger, Edmond

    1977-01-01

    The link between the virial theorem and the adiabatic approximation is studied for a few orders of perturbation. It is shown that the total energy of the system is distributed between the mean values of kinetic and potential energy of the nuclei and the electrons in each order of perturbation. No static approximation connected with the Hellmann-Feynman theorem is made [fr

  20. Quasiparticles and thermodynamical consistency

    International Nuclear Information System (INIS)

    Shanenko, A.A.; Biro, T.S.; Toneev, V.D.

    2003-01-01

    A brief and simple introduction into the problem of the thermodynamical consistency is given. The thermodynamical consistency relations, which should be taken into account under constructing a quasiparticle model, are found in a general manner from the finite-temperature extension of the Hellmann-Feynman theorem. Restrictions following from these relations are illustrated by simple physical examples. (author)

  1. A Principle of Intentionality.

    Science.gov (United States)

    Turner, Charles K

    2017-01-01

    The mainstream theories and models of the physical sciences, including neuroscience, are all consistent with the principle of causality. Wholly causal explanations make sense of how things go, but are inherently value-neutral, providing no objective basis for true beliefs being better than false beliefs, nor for it being better to intend wisely than foolishly. Dennett (1987) makes a related point in calling the brain a syntactic (procedure-based) engine. He says that you cannot get to a semantic (meaning-based) engine from there. He suggests that folk psychology revolves around an intentional stance that is independent of the causal theories of the brain, and accounts for constructs such as meanings, agency, true belief, and wise desire. Dennett proposes that the intentional stance is so powerful that it can be developed into a valid intentional theory. This article expands Dennett's model into a principle of intentionality that revolves around the construct of objective wisdom. This principle provides a structure that can account for all mental processes, and for the scientific understanding of objective value. It is suggested that science can develop a far more complete worldview with a combination of the principles of causality and intentionality than would be possible with scientific theories that are consistent with the principle of causality alone.

  2. General principles of radiotherapy

    International Nuclear Information System (INIS)

    Easson, E.C.

    1985-01-01

    The daily practice of any established branch of medicine should be based on some acceptable principles. This chapter is concerned with the general principles on which the radiotherapy of the Manchester school is based. Though many radiotherapists in other centres would doubtless accept these principles, there are sufficiently wide differences in practice throughout the world to suggest that some therapists adhere to a fundamentally different philosophy. The authors believe it is important, especially for those beginning their formal training in radiotherapy, to subscribe to an internally consistent school of thought, employing methods of treatment for each type of lesion in each anatomical site that are based on accepted principles and subjected to continuous rigorous scrutiny to test their effectiveness. Not only must each therapeutic technique be evaluated, but the underlying principles too must be questioned if and when this seems indicated. It is a feature of this hospital that similar lesions are all treated by the same technique, so long as statistical evidence justifies such a policy. All members of the staff adhere to the accepted policy until or unless reliable reasons are adduced to change this policy

  3. The traveltime holographic principle

    Science.gov (United States)

    Huang, Yunsong; Schuster, Gerard T.

    2015-01-01

    Fermat's interferometric principle is used to compute interior transmission traveltimes τpq from exterior transmission traveltimes τsp and τsq. Here, the exterior traveltimes are computed for sources s on a boundary B that encloses a volume V of interior points p and q. Once the exterior traveltimes are computed, no further ray tracing is needed to calculate the interior times τpq. Therefore this interferometric approach can be more efficient than explicitly computing interior traveltimes τpq by ray tracing. Moreover, the memory requirement of the traveltimes is reduced by one dimension, because the boundary B is of one fewer dimension than the volume V. An application of this approach is demonstrated with interbed multiple (IM) elimination. Here, the IMs in the observed data are predicted from the migration image and are subsequently removed by adaptive subtraction. This prediction is enabled by the knowledge of interior transmission traveltimes τpq computed according to Fermat's interferometric principle. We denote this principle as the `traveltime holographic principle', by analogy with the holographic principle in cosmology where information in a volume is encoded on the region's boundary.

  4. Ethical principles of scientific communication

    Directory of Open Access Journals (Sweden)

    Baranov G. V.

    2017-03-01

    Full Text Available the article presents the principles of ethical management of scientific communication. The author approves the priority of ethical principle of social responsibility of the scientist.

  5. Ethical principles and theories.

    Science.gov (United States)

    Schultz, R C

    1993-01-01

    Ethical theory about what is right and good in human conduct lies behind the issues practitioners face and the codes they turn to for guidance; it also provides guidance for actions, practices, and policies. Principles of obligation, such as egoism, utilitarianism, and deontology, offer general answers to the question, "Which acts/practices are morally right?" A re-emerging alternative to using such principles to assess individual conduct is to center normative theory on personal virtues. For structuring society's institutions, principles of social justice offer alternative answers to the question, "How should social benefits and burdens be distributed?" But human concerns about right and good call for more than just theoretical responses. Some critics (eg, the postmodernists and the feminists) charge that normative ethical theorizing is a misguided enterprise. However, that charge should be taken as a caution and not as a refutation of normative ethical theorizing.

  6. Principles of musical acoustics

    CERN Document Server

    Hartmann, William M

    2013-01-01

    Principles of Musical Acoustics focuses on the basic principles in the science and technology of music. Musical examples and specific musical instruments demonstrate the principles. The book begins with a study of vibrations and waves, in that order. These topics constitute the basic physical properties of sound, one of two pillars supporting the science of musical acoustics. The second pillar is the human element, the physiological and psychological aspects of acoustical science. The perceptual topics include loudness, pitch, tone color, and localization of sound. With these two pillars in place, it is possible to go in a variety of directions. The book treats in turn, the topics of room acoustics, audio both analog and digital, broadcasting, and speech. It ends with chapters on the traditional musical instruments, organized by family. The mathematical level of this book assumes that the reader is familiar with elementary algebra. Trigonometric functions, logarithms and powers also appear in the book, but co...

  7. Mechanical engineering principles

    CERN Document Server

    Bird, John

    2014-01-01

    A student-friendly introduction to core engineering topicsThis book introduces mechanical principles and technology through examples and applications, enabling students to develop a sound understanding of both engineering principles and their use in practice. These theoretical concepts are supported by 400 fully worked problems, 700 further problems with answers, and 300 multiple-choice questions, all of which add up to give the reader a firm grounding on each topic.The new edition is up to date with the latest BTEC National specifications and can also be used on undergraduate courses in mecha

  8. Itch Management: General Principles.

    Science.gov (United States)

    Misery, Laurent

    2016-01-01

    Like pain, itch is a challenging condition that needs to be managed. Within this setting, the first principle of itch management is to get an appropriate diagnosis to perform an etiology-oriented therapy. In several cases it is not possible to treat the cause, the etiology is undetermined, there are several causes, or the etiological treatment is not effective enough to alleviate itch completely. This is also why there is need for symptomatic treatment. In all patients, psychological support and associated pragmatic measures might be helpful. General principles and guidelines are required, yet patient-centered individual care remains fundamental. © 2016 S. Karger AG, Basel.

  9. Principles of Optics

    Science.gov (United States)

    Born, Max; Wolf, Emil

    1999-10-01

    Principles of Optics is one of the classic science books of the twentieth century, and probably the most influential book in optics published in the past forty years. This edition has been thoroughly revised and updated, with new material covering the CAT scan, interference with broad-band light and the so-called Rayleigh-Sommerfeld diffraction theory. This edition also details scattering from inhomogeneous media and presents an account of the principles of diffraction tomography to which Emil Wolf has made a basic contribution. Several new appendices are also included. This new edition will be invaluable to advanced undergraduates, graduate students and researchers working in most areas of optics.

  10. Electrical principles 3 checkbook

    CERN Document Server

    Bird, J O

    2013-01-01

    Electrical Principles 3 Checkbook aims to introduce students to the basic electrical principles needed by technicians in electrical engineering, electronics, and telecommunications.The book first tackles circuit theorems, single-phase series A.C. circuits, and single-phase parallel A.C. circuits. Discussions focus on worked problems on parallel A.C. circuits, worked problems on series A.C. circuits, main points concerned with D.C. circuit analysis, worked problems on circuit theorems, and further problems on circuit theorems. The manuscript then examines three-phase systems and D.C. transients

  11. Principles of statistics

    CERN Document Server

    Bulmer, M G

    1979-01-01

    There are many textbooks which describe current methods of statistical analysis, while neglecting related theory. There are equally many advanced textbooks which delve into the far reaches of statistical theory, while bypassing practical applications. But between these two approaches is an unfilled gap, in which theory and practice merge at an intermediate level. Professor M. G. Bulmer's Principles of Statistics, originally published in 1965, was created to fill that need. The new, corrected Dover edition of Principles of Statistics makes this invaluable mid-level text available once again fo

  12. The Principles of Readability

    Science.gov (United States)

    DuBay, William H.

    2004-01-01

    The principles of readability are in every style manual. Readability formulas are in every writing aid. What is missing is the research and theory on which they stand. This short review of readability research spans 100 years. The first part covers the history of adult literacy studies in the U.S., establishing the stratified nature of the adult…

  13. Principles of electrodynamics

    CERN Document Server

    Schwartz, Melvin

    1972-01-01

    This advanced undergraduate- and graduate-level text by the 1988 Nobel Prize winner establishes the subject's mathematical background, reviews the principles of electrostatics, then introduces Einstein's special theory of relativity and applies it throughout the book in topics ranging from Gauss' theorem and Coulomb's law to electric and magnetic susceptibility.

  14. Principles of Bridge Reliability

    DEFF Research Database (Denmark)

    Thoft-Christensen, Palle; Nowak, Andrzej S.

    The paper gives a brief introduction to the basic principles of structural reliability theory and its application to bridge engineering. Fundamental concepts like failure probability and reliability index are introduced. Ultimate as well as serviceability limit states for bridges are formulated......, and as an example the reliability profile and a sensitivity analyses for a corroded reinforced concrete bridge is shown....

  15. The Idiom Principle Revisited

    Science.gov (United States)

    Siyanova-Chanturia, Anna; Martinez, Ron

    2015-01-01

    John Sinclair's Idiom Principle famously posited that most texts are largely composed of multi-word expressions that "constitute single choices" in the mental lexicon. At the time that assertion was made, little actual psycholinguistic evidence existed in support of that holistic, "single choice," view of formulaic language. In…

  16. The Pauli Exclusion Principle

    Indian Academy of Sciences (India)

    his exclusion principle, the quantum theory was a mess. Moreover, it could ... This is a function of all the coordinates and 'internal variables' such as spin, of all the ... must remain basically the same (ie change by a phase factor at most) if we ...

  17. The traveltime holographic principle

    KAUST Repository

    Huang, Y.; Schuster, Gerard T.

    2014-01-01

    Fermat's interferometric principle is used to compute interior transmission traveltimes τpq from exterior transmission traveltimes τsp and τsq. Here, the exterior traveltimes are computed for sources s on a boundary B that encloses a volume V of interior points p and q. Once the exterior traveltimes are computed, no further ray tracing is needed to calculate the interior times τpq. Therefore this interferometric approach can be more efficient than explicitly computing interior traveltimes τpq by ray tracing. Moreover, the memory requirement of the traveltimes is reduced by one dimension, because the boundary B is of one fewer dimension than the volume V. An application of this approach is demonstrated with interbed multiple (IM) elimination. Here, the IMs in the observed data are predicted from the migration image and are subsequently removed by adaptive subtraction. This prediction is enabled by the knowledge of interior transmission traveltimes τpq computed according to Fermat's interferometric principle. We denote this principle as the ‘traveltime holographic principle’, by analogy with the holographic principle in cosmology where information in a volume is encoded on the region's boundary.

  18. The Bohr Correspondence Principle

    Indian Academy of Sciences (India)

    IAS Admin

    Deepak Dhar. Keywords. Correspondence principle, hy- drogen atom, Kepler orbit. Deepak Dhar works at the. Tata Institute of Funda- mental Research,. Mumbai. His research interests are mainly in the area of statistical physics. We consider the quantum-mechanical non-relati- vistic hydrogen atom. We show that for bound.

  19. Fundamental Safety Principles

    International Nuclear Information System (INIS)

    Abdelmalik, W.E.Y.

    2011-01-01

    This work presents a summary of the IAEA Safety Standards Series publication No. SF-1 entitled F UDAMENTAL Safety PRINCIPLES p ublished on 2006. This publication states the fundamental safety objective and ten associated safety principles, and briefly describes their intent and purposes. Safety measures and security measures have in common the aim of protecting human life and health and the environment. These safety principles are: 1) Responsibility for safety, 2) Role of the government, 3) Leadership and management for safety, 4) Justification of facilities and activities, 5) Optimization of protection, 6) Limitation of risks to individuals, 7) Protection of present and future generations, 8) Prevention of accidents, 9)Emergency preparedness and response and 10) Protective action to reduce existing or unregulated radiation risks. The safety principles concern the security of facilities and activities to the extent that they apply to measures that contribute to both safety and security. Safety measures and security measures must be designed and implemented in an integrated manner so that security measures do not compromise safety and safety measures do not compromise security.

  20. Principles of Protocol Design

    DEFF Research Database (Denmark)

    Sharp, Robin

    This is a new and updated edition of a book first published in 1994. The book introduces the reader to the principles used in the construction of a large range of modern data communication protocols, as used in distributed computer systems of all kinds. The approach taken is rather a formal one...

  1. The traveltime holographic principle

    KAUST Repository

    Huang, Y.

    2014-11-06

    Fermat\\'s interferometric principle is used to compute interior transmission traveltimes τpq from exterior transmission traveltimes τsp and τsq. Here, the exterior traveltimes are computed for sources s on a boundary B that encloses a volume V of interior points p and q. Once the exterior traveltimes are computed, no further ray tracing is needed to calculate the interior times τpq. Therefore this interferometric approach can be more efficient than explicitly computing interior traveltimes τpq by ray tracing. Moreover, the memory requirement of the traveltimes is reduced by one dimension, because the boundary B is of one fewer dimension than the volume V. An application of this approach is demonstrated with interbed multiple (IM) elimination. Here, the IMs in the observed data are predicted from the migration image and are subsequently removed by adaptive subtraction. This prediction is enabled by the knowledge of interior transmission traveltimes τpq computed according to Fermat\\'s interferometric principle. We denote this principle as the ‘traveltime holographic principle’, by analogy with the holographic principle in cosmology where information in a volume is encoded on the region\\'s boundary.

  2. Fermat's Principle Revisited.

    Science.gov (United States)

    Kamat, R. V.

    1991-01-01

    A principle is presented to show that, if the time of passage of light is expressible as a function of discrete variables, one may dispense with the more general method of the calculus of variations. The calculus of variations and the alternative are described. The phenomenon of mirage is discussed. (Author/KR)

  3. Principles of economics textbooks

    DEFF Research Database (Denmark)

    Madsen, Poul Thøis

    2012-01-01

    Has the financial crisis already changed US principles of economics textbooks? Rather little has changed in individual textbooks, but taken as a whole ten of the best-selling textbooks suggest rather encompassing changes of core curriculum. A critical analysis of these changes shows how individual...

  4. Teaching Molecular Biology with Microcomputers.

    Science.gov (United States)

    Reiss, Rebecca; Jameson, David

    1984-01-01

    Describes a series of computer programs that use simulation and gaming techniques to present the basic principles of the central dogma of molecular genetics, mutation, and the genetic code. A history of discoveries in molecular biology is presented and the evolution of these computer assisted instructional programs is described. (MBR)

  5. Extremum principles for irreversible processes

    International Nuclear Information System (INIS)

    Hillert, M.; Agren, J.

    2006-01-01

    Hamilton's extremum principle is a powerful mathematical tool in classical mechanics. Onsager's extremum principle may play a similar role in irreversible thermodynamics and may also become a valuable tool. His principle may formally be regarded as a principle of maximum rate of entropy production but does not have a clear physical interpretation. Prigogine's principle of minimum rate of entropy production has a physical interpretation when it applies, but is not strictly valid except for a very special case

  6. Evolutionary molecular medicine.

    Science.gov (United States)

    Nesse, Randolph M; Ganten, Detlev; Gregory, T Ryan; Omenn, Gilbert S

    2012-05-01

    Evolution has long provided a foundation for population genetics, but some major advances in evolutionary biology from the twentieth century that provide foundations for evolutionary medicine are only now being applied in molecular medicine. They include the need for both proximate and evolutionary explanations, kin selection, evolutionary models for cooperation, competition between alleles, co-evolution, and new strategies for tracing phylogenies and identifying signals of selection. Recent advances in genomics are transforming evolutionary biology in ways that create even more opportunities for progress at its interfaces with genetics, medicine, and public health. This article reviews 15 evolutionary principles and their applications in molecular medicine in hopes that readers will use them and related principles to speed the development of evolutionary molecular medicine.

  7. Principles of geodynamics

    CERN Document Server

    Scheidegger, Adrian E

    1982-01-01

    Geodynamics is commonly thought to be one of the subjects which provide the basis for understanding the origin of the visible surface features of the Earth: the latter are usually assumed as having been built up by geodynamic forces originating inside the Earth ("endogenetic" processes) and then as having been degrad­ ed by geomorphological agents originating in the atmosphere and ocean ("exogenetic" agents). The modem view holds that the sequence of events is not as neat as it was once thought to be, and that, in effect, both geodynamic and geomorphological processes act simultaneously ("Principle of Antagonism"); however, the division of theoretical geology into the principles of geodynamics and those of theoretical geomorphology seems to be useful for didactic purposes. It has therefore been maintained in the present writer's works. This present treatise on geodynamics is the first part of the author's treatment of theoretical geology, the treatise on Theoretical Geomorphology (also published by the Sprin...

  8. Principles of systems science

    CERN Document Server

    Mobus, George E

    2015-01-01

    This pioneering text provides a comprehensive introduction to systems structure, function, and modeling as applied in all fields of science and engineering. Systems understanding is increasingly recognized as a key to a more holistic education and greater problem solving skills, and is also reflected in the trend toward interdisciplinary approaches to research on complex phenomena. The subject of systems science, as a basis for understanding the components and drivers of phenomena at all scales, should be viewed with the same importance as a traditional liberal arts education. Principles of Systems Science contains many graphs, illustrations, side bars, examples, and problems to enhance understanding. From basic principles of organization, complexity, abstract representations, and behavior (dynamics) to deeper aspects such as the relations between information, knowledge, computation, and system control, to higher order aspects such as auto-organization, emergence and evolution, the book provides an integrated...

  9. Common principles and multiculturalism.

    Science.gov (United States)

    Zahedi, Farzaneh; Larijani, Bagher

    2009-01-01

    Judgment on rightness and wrongness of beliefs and behaviors is a main issue in bioethics. Over centuries, big philosophers and ethicists have been discussing the suitable tools to determine which act is morally sound and which one is not. Emerging the contemporary bioethics in the West has resulted in a misconception that absolute westernized principles would be appropriate tools for ethical decision making in different cultures. We will discuss this issue by introducing a clinical case. Considering various cultural beliefs around the world, though it is not logical to consider all of them ethically acceptable, we can gather on some general fundamental principles instead of going to the extremes of relativism and absolutism. Islamic teachings, according to the presented evidence in this paper, fall in with this idea.

  10. Principles of Mobile Communication

    CERN Document Server

    Stüber, Gordon L

    2012-01-01

    This mathematically rigorous overview of physical layer wireless communications is now in a third, fully revised and updated edition. Along with coverage of basic principles sufficient for novice students, the volume includes plenty of finer details that will satisfy the requirements of graduate students aiming to research the topic in depth. It also has a role as a handy reference for wireless engineers. The content stresses core principles that are applicable to a broad range of wireless standards. Beginning with a survey of the field that introduces an array of issues relevant to wireless communications and which traces the historical development of today’s accepted wireless standards, the book moves on to cover all the relevant discrete subjects, from radio propagation to error probability performance and cellular radio resource management. A valuable appendix provides a succinct and focused tutorial on probability and random processes, concepts widely used throughout the book. This new edition, revised...

  11. Principles of mathematical modeling

    CERN Document Server

    Dym, Clive

    2004-01-01

    Science and engineering students depend heavily on concepts of mathematical modeling. In an age where almost everything is done on a computer, author Clive Dym believes that students need to understand and "own" the underlying mathematics that computers are doing on their behalf. His goal for Principles of Mathematical Modeling, Second Edition, is to engage the student reader in developing a foundational understanding of the subject that will serve them well into their careers. The first half of the book begins with a clearly defined set of modeling principles, and then introduces a set of foundational tools including dimensional analysis, scaling techniques, and approximation and validation techniques. The second half demonstrates the latest applications for these tools to a broad variety of subjects, including exponential growth and decay in fields ranging from biology to economics, traffic flow, free and forced vibration of mechanical and other systems, and optimization problems in biology, structures, an...

  12. Principles of Stellar Interferometry

    CERN Document Server

    Glindemann, Andreas

    2011-01-01

    Over the last decade, stellar interferometry has developed from a specialist tool to a mainstream observing technique, attracting scientists whose research benefits from milliarcsecond angular resolution. Stellar interferometry has become part of the astronomer’s toolbox, complementing single-telescope observations by providing unique capabilities that will advance astronomical research. This carefully written book is intended to provide a solid understanding of the principles of stellar interferometry to students starting an astronomical research project in this field or to develop instruments and to astronomers using interferometry but who are not interferometrists per se. Illustrated by excellent drawings and calculated graphs the imaging process in stellar interferometers is explained starting from first principles on light propagation and diffraction wave propagation through turbulence is described in detail using Kolmogorov statistics the impact of turbulence on the imaging process is discussed both f...

  13. Principles of Fourier analysis

    CERN Document Server

    Howell, Kenneth B

    2001-01-01

    Fourier analysis is one of the most useful and widely employed sets of tools for the engineer, the scientist, and the applied mathematician. As such, students and practitioners in these disciplines need a practical and mathematically solid introduction to its principles. They need straightforward verifications of its results and formulas, and they need clear indications of the limitations of those results and formulas.Principles of Fourier Analysis furnishes all this and more. It provides a comprehensive overview of the mathematical theory of Fourier analysis, including the development of Fourier series, "classical" Fourier transforms, generalized Fourier transforms and analysis, and the discrete theory. Much of the author''s development is strikingly different from typical presentations. His approach to defining the classical Fourier transform results in a much cleaner, more coherent theory that leads naturally to a starting point for the generalized theory. He also introduces a new generalized theory based ...

  14. Principles of mobile communication

    CERN Document Server

    Stüber, Gordon L

    2017-01-01

    This mathematically rigorous overview of physical layer wireless communications is now in a 4th, fully revised and updated edition. The new edition features new content on 4G cellular systems, 5G cellular outlook, bandpass signals and systems, and polarization, among many other topics, in addition to a new chapters on channel assignment techniques. Along with coverage of fundamentals and basic principles sufficient for novice students, the volume includes finer details that satisfy the requirements of graduate students aiming to conduct in-depth research. The book begins with a survey of the field, introducing issues relevant to wireless communications. The book moves on to cover relevant discrete subjects, from radio propagation, to error probability performance, and cellular radio resource management. An appendix provides a tutorial on probability and random processes. The content stresses core principles that are applicable to a broad range of wireless standards. New examples are provided throughout the bo...

  15. Principles of photonics

    CERN Document Server

    Liu, Jia-Ming

    2016-01-01

    With this self-contained and comprehensive text, students will gain a detailed understanding of the fundamental concepts and major principles of photonics. Assuming only a basic background in optics, readers are guided through key topics such as the nature of optical fields, the properties of optical materials, and the principles of major photonic functions regarding the generation, propagation, coupling, interference, amplification, modulation, and detection of optical waves or signals. Numerous examples and problems are provided throughout to enhance understanding, and a solutions manual containing detailed solutions and explanations is available online for instructors. This is the ideal resource for electrical engineering and physics undergraduates taking introductory, single-semester or single-quarter courses in photonics, providing them with the knowledge and skills needed to progress to more advanced courses on photonic devices, systems and applications.

  16. Common Principles and Multiculturalism

    Science.gov (United States)

    Zahedi, Farzaneh; Larijani, Bagher

    2009-01-01

    Judgment on rightness and wrongness of beliefs and behaviors is a main issue in bioethics. Over centuries, big philosophers and ethicists have been discussing the suitable tools to determine which act is morally sound and which one is not. Emerging the contemporary bioethics in the West has resulted in a misconception that absolute westernized principles would be appropriate tools for ethical decision making in different cultures. We will discuss this issue by introducing a clinical case. Considering various cultural beliefs around the world, though it is not logical to consider all of them ethically acceptable, we can gather on some general fundamental principles instead of going to the extremes of relativism and absolutism. Islamic teachings, according to the presented evidence in this paper, fall in with this idea. PMID:23908720

  17. Principles of (Behavioral) Economics

    OpenAIRE

    David Laibson; John A. List

    2015-01-01

    Behavioral economics has become an important and integrated component of modern economics. Behavioral economists embrace the core principles of economics—optimization and equilibrium—and seek to develop and extend those ideas to make them more empirically accurate. Behavioral models assume that economic actors try to pick the best feasible option and those actors sometimes make mistakes. Behavioral ideas should be incorporated throughout the first-year undergraduate course. Instructors should...

  18. Principles of fluid mechanics

    International Nuclear Information System (INIS)

    Kreider, J.F.

    1985-01-01

    This book is an introduction on fluid mechanics incorporating computer applications. Topics covered are as follows: brief history; what is a fluid; two classes of fluids: liquids and gases; the continuum model of a fluid; methods of analyzing fluid flows; important characteristics of fluids; fundamentals and equations of motion; fluid statics; dimensional analysis and the similarity principle; laminar internal flows; ideal flow; external laminar and channel flows; turbulent flow; compressible flow; fluid flow measurements

  19. Principles of electrical safety

    CERN Document Server

    Sutherland, Peter E

    2015-01-01

    Principles of Electrical Safety discusses current issues in electrical safety, which are accompanied by series' of practical applications that can be used by practicing professionals, graduate students, and researchers. .  Provides extensive introductions to important topics in electrical safety Comprehensive overview of inductance, resistance, and capacitance as applied to the human body Serves as a preparatory guide for today's practicing engineers

  20. The uncertainty principle

    International Nuclear Information System (INIS)

    Martens, Hans.

    1991-01-01

    The subject of this thesis is the uncertainty principle (UP). The UP is one of the most characteristic points of differences between quantum and classical mechanics. The starting point of this thesis is the work of Niels Bohr. Besides the discussion the work is also analyzed. For the discussion of the different aspects of the UP the formalism of Davies and Ludwig is used instead of the more commonly used formalism of Neumann and Dirac. (author). 214 refs.; 23 figs

  1. PREFERENCE, PRINCIPLE AND PRACTICE

    DEFF Research Database (Denmark)

    Skovsgaard, Morten; Bro, Peter

    2011-01-01

    Legitimacy has become a central issue in journalism, since the understanding of what journalism is and who journalists are has been challenged by developments both within and outside the newsrooms. Nonetheless, little scholarly work has been conducted to aid conceptual clarification as to how jou...... distinct, but interconnected categories*preference, principle, and practice. Through this framework, historical attempts to justify journalism and journalists are described and discussed in the light of the present challenges for the profession....

  2. Advertisement without Ethical Principles?

    OpenAIRE

    Wojciech Słomski

    2007-01-01

    The article replies to the question, whether the advertisement can exist without ethical principles or ethics should be the basis of the advertisement. One can say that the ethical opinion of the advertisement does not depend on content and the form of advertising content exclusively, but also on recipientís consciousness. The advertisement appeals to the emotions more than to the intellect, thus restricting the area of conscious and based on rational premises choice, so it is morally bad. It...

  3. General Principles Governing Liability

    International Nuclear Information System (INIS)

    Reyners, P.

    1998-01-01

    This paper contains a brief review of the basic principles which govern the special regime of liability and compensation for nuclear damage originating on nuclear installations, in particular the strict and exclusive liability of the nuclear operator, the provision of a financial security to cover this liability and the limits applicable both in amount and in time. The paper also reviews the most important international agreements currently in force which constitute the foundation of this special regime. (author)

  4. The Principle of Proportionality

    DEFF Research Database (Denmark)

    Bennedsen, Morten; Meisner Nielsen, Kasper

    2005-01-01

    Recent policy initiatives within the harmonization of European company laws have promoted a so-called "principle of proportionality" through proposals that regulate mechanisms opposing a proportional distribution of ownership and control. We scrutinize the foundation for these initiatives...... in relationship to the process of harmonization of the European capital markets.JEL classifications: G30, G32, G34 and G38Keywords: Ownership Structure, Dual Class Shares, Pyramids, EU companylaws....

  5. Common Principles and Multiculturalism

    OpenAIRE

    Zahedi, Farzaneh; Larijani, Bagher

    2009-01-01

    Judgment on rightness and wrongness of beliefs and behaviors is a main issue in bioethics. Over centuries, big philosophers and ethicists have been discussing the suitable tools to determine which act is morally sound and which one is not. Emerging the contemporary bioethics in the West has resulted in a misconception that absolute westernized principles would be appropriate tools for ethical decision making in different cultures. We will discuss this issue by introducing a clinical case. Con...

  6. The Maquet principle

    International Nuclear Information System (INIS)

    Levine, R.B.; Stassi, J.; Karasick, D.

    1985-01-01

    Anterior displacement of the tibial tubercle is a well-accepted orthopedic procedure in the treatment of certain patellofemoral disorders. The radiologic appearance of surgical procedures utilizing the Maquet principle has not been described in the radiologic literature. Familiarity with the physiologic and biochemical basis for the procedure and its postoperative appearance is necessary for appropriate roentgenographic evaluation and the radiographic recognition of complications. (orig.)

  7. Principles of lake sedimentology

    International Nuclear Information System (INIS)

    Janasson, L.

    1983-01-01

    This book presents a comprehensive outline on the basic sedimentological principles for lakes, and focuses on environmental aspects and matters related to lake management and control-on lake ecology rather than lake geology. This is a guide for those who plan, perform and evaluate lake sedimentological investigations. Contents abridged: Lake types and sediment types. Sedimentation in lakes and water dynamics. Lake bottom dynamics. Sediment dynamics and sediment age. Sediments in aquatic pollution control programmes. Subject index

  8. Principles of artificial intelligence

    CERN Document Server

    Nilsson, Nils J

    1980-01-01

    A classic introduction to artificial intelligence intended to bridge the gap between theory and practice, Principles of Artificial Intelligence describes fundamental AI ideas that underlie applications such as natural language processing, automatic programming, robotics, machine vision, automatic theorem proving, and intelligent data retrieval. Rather than focusing on the subject matter of the applications, the book is organized around general computational concepts involving the kinds of data structures used, the types of operations performed on the data structures, and the properties of th

  9. Economic uncertainty principle?

    OpenAIRE

    Alexander Harin

    2006-01-01

    The economic principle of (hidden) uncertainty is presented. New probability formulas are offered. Examples of solutions of three types of fundamental problems are reviewed.; Principe d'incertitude économique? Le principe économique d'incertitude (cachée) est présenté. De nouvelles formules de chances sont offertes. Les exemples de solutions des trois types de problèmes fondamentaux sont reconsidérés.

  10. Principled Missing Data Treatments.

    Science.gov (United States)

    Lang, Kyle M; Little, Todd D

    2018-04-01

    We review a number of issues regarding missing data treatments for intervention and prevention researchers. Many of the common missing data practices in prevention research are still, unfortunately, ill-advised (e.g., use of listwise and pairwise deletion, insufficient use of auxiliary variables). Our goal is to promote better practice in the handling of missing data. We review the current state of missing data methodology and recent missing data reporting in prevention research. We describe antiquated, ad hoc missing data treatments and discuss their limitations. We discuss two modern, principled missing data treatments: multiple imputation and full information maximum likelihood, and we offer practical tips on how to best employ these methods in prevention research. The principled missing data treatments that we discuss are couched in terms of how they improve causal and statistical inference in the prevention sciences. Our recommendations are firmly grounded in missing data theory and well-validated statistical principles for handling the missing data issues that are ubiquitous in biosocial and prevention research. We augment our broad survey of missing data analysis with references to more exhaustive resources.

  11. Laserlike Vibrational Instability in Rectifying Molecular Conductors

    DEFF Research Database (Denmark)

    Lu, Jing Tao; Hedegård, Per; Brandbyge, Mads

    2011-01-01

    We study the damping of molecular vibrations due to electron-hole pair excitations in donor-acceptor (D-A) type molecular rectifiers. At finite voltage additional nonequilibrium electron-hole pair excitations involving both electrodes become possible, and contribute to the stimulated emission....... We investigate the effect in realistic molecular rectifier structures using first-principles calculations....

  12. Efficiency principles of consulting entrepreneurship

    OpenAIRE

    Moroz Yustina S.; Drozdov Igor N.

    2015-01-01

    The article reviews the primary goals and problems of consulting entrepreneurship. The principles defining efficiency of entrepreneurship in the field of consulting are generalized. The special attention is given to the importance of ethical principles of conducting consulting entrepreneurship activity.

  13. Algorithmic Principles of Mathematical Programming

    NARCIS (Netherlands)

    Faigle, Ulrich; Kern, Walter; Still, Georg

    2002-01-01

    Algorithmic Principles of Mathematical Programming investigates the mathematical structures and principles underlying the design of efficient algorithms for optimization problems. Recent advances in algorithmic theory have shown that the traditionally separate areas of discrete optimization, linear

  14. The Playtime Principle

    DEFF Research Database (Denmark)

    Sifa, Rafet; Bauckhage, Christian; Drachen, Anders

    2014-01-01

    be derived from this large-scale analysis, notably that playtime as a function of time, across the thousands of games in the dataset, and irrespective of local differences in the playtime frequency distribution, can be modeled using the same model: the Wei bull distribution. This suggests...... that there are fundamental properties governing player engagement as it evolves over time, which we here refer to as the Playtime Principle. Additionally, the analysis shows that there are distinct clusters, or archetypes, in the playtime frequency distributions of the investigated games. These archetypal groups correspond...

  15. Complex Correspondence Principle

    International Nuclear Information System (INIS)

    Bender, Carl M.; Meisinger, Peter N.; Hook, Daniel W.; Wang Qinghai

    2010-01-01

    Quantum mechanics and classical mechanics are distinctly different theories, but the correspondence principle states that quantum particles behave classically in the limit of high quantum number. In recent years much research has been done on extending both quantum and classical mechanics into the complex domain. These complex extensions continue to exhibit a correspondence, and this correspondence becomes more pronounced in the complex domain. The association between complex quantum mechanics and complex classical mechanics is subtle and demonstrating this relationship requires the use of asymptotics beyond all orders.

  16. Principles of chemical kinetics

    CERN Document Server

    House, James E

    2007-01-01

    James House's revised Principles of Chemical Kinetics provides a clear and logical description of chemical kinetics in a manner unlike any other book of its kind. Clearly written with detailed derivations, the text allows students to move rapidly from theoretical concepts of rates of reaction to concrete applications. Unlike other texts, House presents a balanced treatment of kinetic reactions in gas, solution, and solid states. The entire text has been revised and includes many new sections and an additional chapter on applications of kinetics. The topics covered include quantitative rela

  17. RFID design principles

    CERN Document Server

    Lehpamer, Harvey

    2012-01-01

    This revised edition of the Artech House bestseller, RFID Design Principles, serves as an up-to-date and comprehensive introduction to the subject. The second edition features numerous updates and brand new and expanded material on emerging topics such as the medical applications of RFID and new ethical challenges in the field. This practical book offers you a detailed understanding of RFID design essentials, key applications, and important management issues. The book explores the role of RFID technology in supply chain management, intelligent building design, transportation systems, military

  18. Principles of meteoritics

    CERN Document Server

    Krinov, E L

    1960-01-01

    Principles of Meteoritics examines the significance of meteorites in relation to cosmogony and to the origin of the planetary system. The book discusses the science of meteoritics and the sources of meteorites. Scientists study the morphology of meteorites to determine their motion in the atmosphere. The scope of such study includes all forms of meteorites, the circumstances of their fall to earth, their motion in the atmosphere, and their orbits in space. Meteoric bodies vary in sizes; in calculating their motion in interplanetary space, astronomers apply the laws of Kepler. In the region of

  19. Principles of Uncertainty

    CERN Document Server

    Kadane, Joseph B

    2011-01-01

    An intuitive and mathematical introduction to subjective probability and Bayesian statistics. An accessible, comprehensive guide to the theory of Bayesian statistics, Principles of Uncertainty presents the subjective Bayesian approach, which has played a pivotal role in game theory, economics, and the recent boom in Markov Chain Monte Carlo methods. Both rigorous and friendly, the book contains: Introductory chapters examining each new concept or assumption Just-in-time mathematics -- the presentation of ideas just before they are applied Summary and exercises at the end of each chapter Discus

  20. Principles of speech coding

    CERN Document Server

    Ogunfunmi, Tokunbo

    2010-01-01

    It is becoming increasingly apparent that all forms of communication-including voice-will be transmitted through packet-switched networks based on the Internet Protocol (IP). Therefore, the design of modern devices that rely on speech interfaces, such as cell phones and PDAs, requires a complete and up-to-date understanding of the basics of speech coding. Outlines key signal processing algorithms used to mitigate impairments to speech quality in VoIP networksOffering a detailed yet easily accessible introduction to the field, Principles of Speech Coding provides an in-depth examination of the

  1. On Weak Markov's Principle

    DEFF Research Database (Denmark)

    Kohlenbach, Ulrich Wilhelm

    2002-01-01

    We show that the so-called weak Markov's principle (WMP) which states that every pseudo-positive real number is positive is underivable in E-HA + AC. Since allows one to formalize (atl eastl arge parts of) Bishop's constructive mathematics, this makes it unlikely that WMP can be proved within...... the framework of Bishop-style mathematics (which has been open for about 20 years). The underivability even holds if the ine.ective schema of full comprehension (in all types) for negated formulas (in particular for -free formulas) is added, which allows one to derive the law of excluded middle...

  2. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  3. Principles of thermodynamics

    CERN Document Server

    Kaufman, Myron

    2002-01-01

    Ideal for one- or two-semester courses that assume elementary knowledge of calculus, This text presents the fundamental concepts of thermodynamics and applies these to problems dealing with properties of materials, phase transformations, chemical reactions, solutions and surfaces. The author utilizes principles of statistical mechanics to illustrate key concepts from a microscopic perspective, as well as develop equations of kinetic theory. The book provides end-of-chapter question and problem sets, some using Mathcad™ and Mathematica™; a useful glossary containing important symbols, definitions, and units; and appendices covering multivariable calculus and valuable numerical methods.

  4. Principles of fluorescence techniques

    CERN Document Server

    2016-01-01

    Fluorescence techniques are being used and applied increasingly in academics and industry. The Principles of Fluorescence Techniques course will outline the basic concepts of fluorescence techniques and the successful utilization of the currently available commercial instrumentation. The course is designed for students who utilize fluorescence techniques and instrumentation and for researchers and industrial scientists who wish to deepen their knowledge of fluorescence applications. Key scientists in the field will deliver theoretical lectures. The lectures will be complemented by the direct utilization of steady-state and lifetime fluorescence instrumentation and confocal microscopy for FLIM and FRET applications provided by leading companies.

  5. The nature and principles of the radiation-induced cancerogenesis

    International Nuclear Information System (INIS)

    Lips'ka, A.YI.; Serkyiz, Ya.Yi.

    2004-01-01

    The paper represents the analysis of the authors and literary data concerning the nature and principles of the radiation-induced neoplasms. The mechanisms of the radiation-induced cancerogenesis development are not clear understood. The experimental data altogether do not allow developing the mathematical model of the radiation-induced cancerogenesis at the molecular level. This model has to take into account all necessary indices including radiation factor and the state of the organism. The general principles of the radiation-induced cancerogenesis have been formulated in the present review. It is possible to use these principles in order to predict and calculate the risks of the radiation-induced neoplasms

  6. The principle of general tovariance

    NARCIS (Netherlands)

    Heunen, C.; Landsman, N.P.; Spitters, B.A.W.; Loja Fernandes, R.; Picken, R.

    2008-01-01

    We tentatively propose two guiding principles for the construction of theories of physics, which should be satisfied by a possible future theory of quantum gravity. These principles are inspired by those that led Einstein to his theory of general relativity, viz. his principle of general covariance

  7. Fermat and the Minimum Principle

    Indian Academy of Sciences (India)

    Arguably, least action and minimum principles were offered or applied much earlier. This (or these) principle(s) is/are among the fundamental, basic, unifying or organizing ones used to describe a variety of natural phenomena. It considers the amount of energy expended in performing a given action to be the least required ...

  8. Fundamental Principle for Quantum Theory

    OpenAIRE

    Khrennikov, Andrei

    2002-01-01

    We propose the principle, the law of statistical balance for basic physical observables, which specifies quantum statistical theory among all other statistical theories of measurements. It seems that this principle might play in quantum theory the role that is similar to the role of Einstein's relativity principle.

  9. Principles for School Drug Education

    Science.gov (United States)

    Meyer, Lois

    2004-01-01

    This document presents a revised set of principles for school drug education. The principles for drug education in schools comprise an evolving framework that has proved useful over a number of decades in guiding the development of effective drug education. The first edition of "Principles for Drug Education in Schools" (Ballard et al.…

  10. Principles of Mechanical Excavation

    International Nuclear Information System (INIS)

    Lislerud, A.

    1997-12-01

    Mechanical excavation of rock today includes several methods such as tunnel boring, raiseboring, roadheading and various continuous mining systems. Of these raiseboring is one potential technique for excavating shafts in the repository for spent nuclear fuel and dry blind boring is promising technique for excavation of deposition holes, as demonstrated in the Research Tunnel at Olkiluoto. In addition, there is potential for use of other mechanical excavation techniques in different parts of the repository. One of the main objectives of this study was to analyze the factors which affect the feasibility of mechanical rock excavation in hard rock conditions and to enhance the understanding of factors which affect rock cutting so as to provide an improved basis for excavator performance prediction modeling. The study included the following four main topics: (a) phenomenological model based on similarity analysis for roller disk cutting, (b) rock mass properties which affect rock cuttability and tool life, (c) principles for linear and field cutting tests and performance prediction modeling and (d) cutter head lacing design procedures and principles. As a conclusion of this study, a test rig was constructed, field tests were planned and started up. The results of the study can be used to improve the performance prediction models used to assess the feasibility of different mechanical excavation techniques at various repository investigation sites. (orig.)

  11. THE RESPONSIBILITY PRINCIPLE

    Directory of Open Access Journals (Sweden)

    Elena ANGHEL

    2015-07-01

    Full Text Available "I'm wishing Law this: all legal obligations sholud be executed with the scrupulosity with which moral obligations are being performed by those people who feel bound by them ...", so beautifully portraited by Nicolae Titulescu`s words1. Life in the society means more than a simple coexistence of human beings, it actually means living together, collaborating and cooperating; that is why I always have to relate to other people and to be aware that only by limiting my freedom of action, the others freedom is feasible. Neminem laedere should be a principle of life for each of us. The individual is a responsible being. But responsibility exceeds legal prescriptions. Romanian Constitution underlines that I have to exercise my rights and freedoms in good faith, without infringing the rights and freedoms of others. The legal norm, developer of the constitutional principles, is endowed with sanction, which grants it exigibility. But I wonder: If I choose to obey the law, is my decision essentially determined only due of the fear of punishment? Is it not because I am a rational being, who developed during its life a conscience towards values, and thus I understand that I have to respect the law and I choose to comply with it?

  12. Principles of Mechanical Excavation

    Energy Technology Data Exchange (ETDEWEB)

    Lislerud, A. [Tamrock Corp., Tampere (Finland)

    1997-12-01

    Mechanical excavation of rock today includes several methods such as tunnel boring, raiseboring, roadheading and various continuous mining systems. Of these raiseboring is one potential technique for excavating shafts in the repository for spent nuclear fuel and dry blind boring is promising technique for excavation of deposition holes, as demonstrated in the Research Tunnel at Olkiluoto. In addition, there is potential for use of other mechanical excavation techniques in different parts of the repository. One of the main objectives of this study was to analyze the factors which affect the feasibility of mechanical rock excavation in hard rock conditions and to enhance the understanding of factors which affect rock cutting so as to provide an improved basis for excavator performance prediction modeling. The study included the following four main topics: (a) phenomenological model based on similarity analysis for roller disk cutting, (b) rock mass properties which affect rock cuttability and tool life, (c) principles for linear and field cutting tests and performance prediction modeling and (d) cutter head lacing design procedures and principles. As a conclusion of this study, a test rig was constructed, field tests were planned and started up. The results of the study can be used to improve the performance prediction models used to assess the feasibility of different mechanical excavation techniques at various repository investigation sites. (orig.). 21 refs.

  13. Basic Principles of Spectroscopy

    Science.gov (United States)

    Penner, Michael H.

    Spectroscopy deals with the production, measurement, and interpretation of spectra arising from the interaction of electromagnetic radiation with matter. There are many different spectroscopic methods available for solving a wide range of analytical problems. The methods differ with respect to the species to be analyzed (such as molecular or atomic spectroscopy), the type of radiation-matter interaction to be monitored (such as absorption, emission, or diffraction), and the region of the electromagnetic spectrum used in the analysis. Spectroscopic methods are very informative and widely used for both quantitative and qualitative analyses. Spectroscopic methods based on the absorption or emission of radiation in the ultraviolet (UV), visible (Vis), infrared (IR), and radio (nuclear magnetic resonance, NMR) frequency ranges are most commonly encountered in traditional food analysis laboratories. Each of these methods is distinct in that it monitors different types of molecular or atomic transitions. The basis of these transitions is explained in the following sections.

  14. A survey of variational principles

    International Nuclear Information System (INIS)

    Lewins, J.D.

    1993-01-01

    In this article survey of variational principles has been given. Variational principles play a significant role in mathematical theory with emphasis on the physical aspects. There are two principals used i.e. to represent the equation of the system in a succinct way and to enable a particular computation in the system to be carried out with greater accuracy. The survey of variational principles has ranged widely from its starting point in the Lagrange multiplier to optimisation principles. In an age of digital computation, these classic methods can be adapted to improve such calculations. We emphasize particularly the advantage of basic finite element methods on variational principles. (A.B.)

  15. Mach's principle and rotating universes

    International Nuclear Information System (INIS)

    King, D.H.

    1990-01-01

    It is shown that the Bianchi 9 model universe satisfies the Mach principle. These closed rotating universes were previously thought to be counter-examples to the principle. The Mach principle is satisfied because the angular momentum of the rotating matter is compensated by the effective angular momentum of gravitational waves. A new formulation of the Mach principle is given that is based on the field theory interpretation of general relativity. Every closed universe with 3-sphere topology is shown to satisfy this formulation of the Mach principle. It is shown that the total angular momentum of the matter and gravitational waves in a closed 3-sphere topology universe is zero

  16. A survey of variational principles

    International Nuclear Information System (INIS)

    Lewins, J.D.

    1993-01-01

    The survey of variational principles has ranged widely from its starting point in the Lagrange multiplier to optimisation principles. In an age of digital computation, these classic methods can be adapted to improve such calculations. We emphasize particularly the advantage of basing finite element methods on variational principles, especially if, as maximum and minimum principles, these can provide bounds and hence estimates of accuracy. The non-symmetric (and hence stationary rather than extremum principles) are seen however to play a significant role in optimisation theory. (Orig./A.B.)

  17. THE EQUALITY PRINCIPLE REQUIREMENTS

    Directory of Open Access Journals (Sweden)

    CLAUDIA ANDRIŢOI

    2013-05-01

    Full Text Available The problem premises and the objectives followed: the idea of inserting the equality principle between the freedom and the justice principles is manifested in positive law in two stages, as a general idea of all judicial norms and as requirement of the owner of a subjective right of the applicants of an objective law. Equality in face of the law and of public authorities can not involve the idea of standardization, of uniformity, of enlisting of all citizens under the mark of the same judicial regime, regardless of their natural or socio-professional situation. Through the Beijing Platform and the position documents of the European Commission we have defined the integrative approach of equality as representing an active and visible integration of the gender perspective in all sectors and at all levels. The research methods used are: the conceptualist method, the logical method and the intuitive method necessary as means of reasoning in order to argue our demonstration. We have to underline the fact that the system analysis of the research methods of the judicial phenomenon doesn’t agree with “value ranking”, because one value cannot be generalized in rapport to another. At the same time, we must fight against a methodological extremism. The final purpose of this study is represented by the reaching of the perfecting/excellence stage by all individuals through the promotion of equality and freedom. This supposes the fact that the existence of a non-discrimination favourable frame (fairness represents a means and a condition of self-determination, and the state of perfection/excellency is a result of this self-determination, the condition necessary for the obtaining of this nondiscrimination frame for all of us and in conditions of freedom for all individuals, represents the same condition that promotes the state of perfection/excellency. In conclusion we may state the fact that the equality principle represents a true catalyst of the

  18. No-Hypersignaling Principle

    Science.gov (United States)

    Dall'Arno, Michele; Brandsen, Sarah; Tosini, Alessandro; Buscemi, Francesco; Vedral, Vlatko

    2017-07-01

    A paramount topic in quantum foundations, rooted in the study of the Einstein-Podolsky-Rosen (EPR) paradox and Bell inequalities, is that of characterizing quantum theory in terms of the spacelike correlations it allows. Here, we show that to focus only on spacelike correlations is not enough: we explicitly construct a toy model theory that, while not contradicting classical and quantum theories at the level of spacelike correlations, still displays an anomalous behavior in its timelike correlations. We call this anomaly, quantified in terms of a specific communication game, the "hypersignaling" phenomena. We hence conclude that the "principle of quantumness," if it exists, cannot be found in spacelike correlations alone: nontrivial constraints need to be imposed also on timelike correlations, in order to exclude hypersignaling theories.

  19. Principles of Lasers

    CERN Document Server

    Svelto, Orazio

    2010-01-01

    This new Fifth Edition of Principles of Lasers incorporates corrections to the previous edition. The text’s essential mission remains the same: to provide a wide-ranging yet unified description of laser behavior, physics, technology, and current applications. Dr. Svelto emphasizes the physical rather than the mathematical aspects of lasers, and presents the subject in the simplest terms compatible with a correct physical understanding. Praise for earlier editions: "Professor Svelto is himself a longtime laser pioneer and his text shows the breadth of his broad acquaintance with all aspects of the field … Anyone mastering the contents of this book will be well prepared to understand advanced treatises and research papers in laser science and technology." (Arthur L. Schawlow, 1981 Nobel Laureate in Physics) "Already well established as a self-contained introduction to the physics and technology of lasers … Professor Svelto’s book, in this lucid translation by David Hanna, can be strongly recommended for...

  20. [Principles of PET].

    Science.gov (United States)

    Beuthien-Baumann, B

    2018-05-01

    Positron emission tomography (PET) is a procedure in nuclear medicine, which is applied predominantly in oncological diagnostics. In the form of modern hybrid machines, such as PET computed tomography (PET/CT) and PET magnetic resonance imaging (PET/MRI) it has found wide acceptance and availability. The PET procedure is more than just another imaging technique, but a functional method with the capability for quantification in addition to the distribution pattern of the radiopharmaceutical, the results of which are used for therapeutic decisions. A profound knowledge of the principles of PET including the correct indications, patient preparation, and possible artifacts is mandatory for the correct interpretation of PET results.

  1. Principles of asymmetric synthesis

    CERN Document Server

    Gawley, Robert E; Aube, Jeffrey

    2012-01-01

    The world is chiral. Most of the molecules in it are chiral, and asymmetric synthesis is an important means by which enantiopure chiral molecules may be obtained for study and sale. Using examples from the literature of asymmetric synthesis, this book presents a detailed analysis of the factors that govern stereoselectivity in organic reactions. After an explanation of the basic physical-organic principles governing stereoselective reactions, the authors provide a detailed, annotated glossary of stereochemical terms. A chapter on "Practical Aspects of Asymmetric Synthesis" provides a critical overview of the most common methods for the preparation of enantiomerically pure compounds, techniques for analysis of stereoisomers using chromatographic, spectroscopic, and chiroptical methods. The authors then present an overview of the most important methods in contemporary asymmetric synthesis organized by reaction type. Thus, there are four chapters on carbon-carbon bond forming reactions, one chapter on reductions...

  2. Principles of modern physics

    CERN Document Server

    Saxena, A K

    2014-01-01

    Principles of Modern Physics, divided into twenty one chapters, begins with quantum ideas followed by discussions on special relativity, atomic structure, basic quantum mechanics, hydrogen atom (and Schrodinger equation) and periodic table, the three statistical distributions, X-rays, physics of solids, imperfections in crystals, magnetic properties of materials, superconductivity, Zeeman-, Stark- and Paschen Back- effects, Lasers, Nuclear physics (Yukawa's meson theory and various nuclear models), radioactivity and nuclear reactions, nuclear fission, fusion and plasma, particle accelerators and detectors, the universe, Elementary particles (classification, eight fold way and quark model, standard model and fundamental interactions), cosmic rays, deuteron problem in nuclear physics, and cathode ray oscilloscope. NEW TO THE FOURTH EDITION: The CO2 Laser Theory of magnetic moments on the basis of shell model Geological dating Laser Induced fusion and laser fusion reactor. Hawking radiation The cosmological red ...

  3. Principles & practice of physics

    CERN Document Server

    Mazur, Eric; Dourmashkin, Peter A; Pedigo, Daryl; Bieniek, Ronald J

    2015-01-01

    Putting physics first Based on his storied research and teaching, Eric Mazur's Principles & Practice of Physics builds an understanding of physics that is both thorough and accessible. Unique organization and pedagogy allow you to develop a true conceptual understanding of physics alongside the quantitative skills needed in the course. *New learning architecture: The book is structured to help you learn physics in an organized way that encourages comprehension and reduces distraction.*Physics on a contemporary foundation: Traditional texts delay the introduction of ideas that we now see as unifying and foundational. This text builds physics on those unifying foundations, helping you to develop an understanding that is stronger, deeper, and fundamentally simpler.*Research-based instruction: This text uses a range of research-based instructional techniques to teach physics in the most effective manner possible. The result is a groundbreaking book that puts physics first, thereby making it more accessible to...

  4. Emulsion Science Basic Principles

    CERN Document Server

    Leal-Calderon, Fernando; Schmitt, Véronique

    2007-01-01

    Emulsions are generally made out of two immiscible fluids like oil and water, one being dispersed in the second in the presence of surface-active compounds.They are used as intermediate or end products in a huge range of areas including the food, chemical, cosmetic, pharmaceutical, paint, and coating industries. Besides the broad domain of technological interest, emulsions are raising a variety of fundamental questions at the frontier between physics and chemistry. This book aims to give an overview of the most recent advances in emulsion science. The basic principles, covering aspects of emulsions from their preparation to their destruction, are presented in close relation to both the fundamental physics and the applications of these materials. The book is intended to help scientists and engineers in formulating new materials by giving them the basics of emulsion science.

  5. The nonholonomic variational principle

    Energy Technology Data Exchange (ETDEWEB)

    Krupkova, Olga [Department of Algebra and Geometry, Faculty of Science, Palacky University, Tomkova 40, 779 00 Olomouc (Czech Republic); Department of Mathematics, La Trobe University, Bundoora, Victoria 3086 (Australia)], E-mail: krupkova@inf.upol.cz

    2009-05-08

    A variational principle for mechanical systems and fields subject to nonholonomic constraints is found, providing Chetaev-reduced equations as equations for extremals. Investigating nonholonomic variations of the Chetaev type and their properties, we develop foundations of the calculus of variations on constraint manifolds, modelled as fibred submanifolds in jet bundles. This setting is appropriate to study general first-order 'nonlinear nonitegrable constraints' that locally are given by a system of first-order ordinary or partial differential equations. We obtain an invariant constrained first variation formula and constrained Euler-Lagrange equations both in intrinsic and coordinate forms, and show that the equations are the same as Chetaev equations 'without Lagrange multipliers', introduced recently by other methods. We pay attention to two possible settings: first, when the constrained system arises from an unconstrained Lagrangian system defined in a neighbourhood of the constraint, and second, more generally, when an 'internal' constrained system on the constraint manifold is given. In the latter case a corresponding unconstrained system need not be a Lagrangian, nor even exist. We also study in detail an important particular case: nonholonomic constraints that can be alternatively modelled by means of (co)distributions in the total space of the fibred manifold; in nonholonomic mechanics this happens whenever constraints affine in velocities are considered. It becomes clear that (and why) if the distribution is completely integrable (= the constraints are semiholonomic), the principle of virtual displacements holds and can be used to obtain the constrained first variational formula by a more or less standard procedure, traditionally used when unconstrained or holonomic systems are concerned. If, however, the constraint is nonintegrable, no significant simplifications are available. Among others, some properties of nonholonomic

  6. Dynamical principles in neuroscience

    International Nuclear Information System (INIS)

    Rabinovich, Mikhail I.; Varona, Pablo; Selverston, Allen I.; Abarbanel, Henry D. I.

    2006-01-01

    Dynamical modeling of neural systems and brain functions has a history of success over the last half century. This includes, for example, the explanation and prediction of some features of neural rhythmic behaviors. Many interesting dynamical models of learning and memory based on physiological experiments have been suggested over the last two decades. Dynamical models even of consciousness now exist. Usually these models and results are based on traditional approaches and paradigms of nonlinear dynamics including dynamical chaos. Neural systems are, however, an unusual subject for nonlinear dynamics for several reasons: (i) Even the simplest neural network, with only a few neurons and synaptic connections, has an enormous number of variables and control parameters. These make neural systems adaptive and flexible, and are critical to their biological function. (ii) In contrast to traditional physical systems described by well-known basic principles, first principles governing the dynamics of neural systems are unknown. (iii) Many different neural systems exhibit similar dynamics despite having different architectures and different levels of complexity. (iv) The network architecture and connection strengths are usually not known in detail and therefore the dynamical analysis must, in some sense, be probabilistic. (v) Since nervous systems are able to organize behavior based on sensory inputs, the dynamical modeling of these systems has to explain the transformation of temporal information into combinatorial or combinatorial-temporal codes, and vice versa, for memory and recognition. In this review these problems are discussed in the context of addressing the stimulating questions: What can neuroscience learn from nonlinear dynamics, and what can nonlinear dynamics learn from neuroscience?

  7. Dynamical principles in neuroscience

    Science.gov (United States)

    Rabinovich, Mikhail I.; Varona, Pablo; Selverston, Allen I.; Abarbanel, Henry D. I.

    2006-10-01

    Dynamical modeling of neural systems and brain functions has a history of success over the last half century. This includes, for example, the explanation and prediction of some features of neural rhythmic behaviors. Many interesting dynamical models of learning and memory based on physiological experiments have been suggested over the last two decades. Dynamical models even of consciousness now exist. Usually these models and results are based on traditional approaches and paradigms of nonlinear dynamics including dynamical chaos. Neural systems are, however, an unusual subject for nonlinear dynamics for several reasons: (i) Even the simplest neural network, with only a few neurons and synaptic connections, has an enormous number of variables and control parameters. These make neural systems adaptive and flexible, and are critical to their biological function. (ii) In contrast to traditional physical systems described by well-known basic principles, first principles governing the dynamics of neural systems are unknown. (iii) Many different neural systems exhibit similar dynamics despite having different architectures and different levels of complexity. (iv) The network architecture and connection strengths are usually not known in detail and therefore the dynamical analysis must, in some sense, be probabilistic. (v) Since nervous systems are able to organize behavior based on sensory inputs, the dynamical modeling of these systems has to explain the transformation of temporal information into combinatorial or combinatorial-temporal codes, and vice versa, for memory and recognition. In this review these problems are discussed in the context of addressing the stimulating questions: What can neuroscience learn from nonlinear dynamics, and what can nonlinear dynamics learn from neuroscience?

  8. Fault Management Guiding Principles

    Science.gov (United States)

    Newhouse, Marilyn E.; Friberg, Kenneth H.; Fesq, Lorraine; Barley, Bryan

    2011-01-01

    Regardless of the mission type: deep space or low Earth orbit, robotic or human spaceflight, Fault Management (FM) is a critical aspect of NASA space missions. As the complexity of space missions grows, the complexity of supporting FM systems increase in turn. Data on recent NASA missions show that development of FM capabilities is a common driver for significant cost overruns late in the project development cycle. Efforts to understand the drivers behind these cost overruns, spearheaded by NASA's Science Mission Directorate (SMD), indicate that they are primarily caused by the growing complexity of FM systems and the lack of maturity of FM as an engineering discipline. NASA can and does develop FM systems that effectively protect mission functionality and assets. The cost growth results from a lack of FM planning and emphasis by project management, as well the maturity of FM as an engineering discipline, which lags behind the maturity of other engineering disciplines. As a step towards controlling the cost growth associated with FM development, SMD has commissioned a multi-institution team to develop a practitioner's handbook representing best practices for the end-to-end processes involved in engineering FM systems. While currently concentrating primarily on FM for science missions, the expectation is that this handbook will grow into a NASA-wide handbook, serving as a companion to the NASA Systems Engineering Handbook. This paper presents a snapshot of the principles that have been identified to guide FM development from cradle to grave. The principles range from considerations for integrating FM into the project and SE organizational structure, the relationship between FM designs and mission risk, and the use of the various tools of FM (e.g., redundancy) to meet the FM goal of protecting mission functionality and assets.

  9. First-principles simulations of heat transport

    Science.gov (United States)

    Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

    2017-11-01

    Advances in understanding heat transport in solids were recently reported by both experiment and theory. However an efficient and predictive quantum simulation framework to investigate thermal properties of solids, with the same complexity as classical simulations, has not yet been developed. Here we present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at close to equilibrium conditions, which only requires calculations of first-principles trajectories and atomic forces, thus avoiding direct computation of heat currents and energy densities. In addition the method requires much shorter sequential simulation times than ordinary molecular dynamics techniques, making it applicable within density functional theory. We discuss results for a representative oxide, MgO, at different temperatures and for ordered and nanostructured morphologies, showing the performance of the method in different conditions.

  10. Core principles of evolutionary medicine

    Science.gov (United States)

    Grunspan, Daniel Z; Nesse, Randolph M; Barnes, M Elizabeth; Brownell, Sara E

    2018-01-01

    Abstract Background and objectives Evolutionary medicine is a rapidly growing field that uses the principles of evolutionary biology to better understand, prevent and treat disease, and that uses studies of disease to advance basic knowledge in evolutionary biology. Over-arching principles of evolutionary medicine have been described in publications, but our study is the first to systematically elicit core principles from a diverse panel of experts in evolutionary medicine. These principles should be useful to advance recent recommendations made by The Association of American Medical Colleges and the Howard Hughes Medical Institute to make evolutionary thinking a core competency for pre-medical education. Methodology The Delphi method was used to elicit and validate a list of core principles for evolutionary medicine. The study included four surveys administered in sequence to 56 expert panelists. The initial open-ended survey created a list of possible core principles; the three subsequent surveys winnowed the list and assessed the accuracy and importance of each principle. Results Fourteen core principles elicited at least 80% of the panelists to agree or strongly agree that they were important core principles for evolutionary medicine. These principles over-lapped with concepts discussed in other articles discussing key concepts in evolutionary medicine. Conclusions and implications This set of core principles will be helpful for researchers and instructors in evolutionary medicine. We recommend that evolutionary medicine instructors use the list of core principles to construct learning goals. Evolutionary medicine is a young field, so this list of core principles will likely change as the field develops further. PMID:29493660

  11. Molecular Population Genetics.

    Science.gov (United States)

    Casillas, Sònia; Barbadilla, Antonio

    2017-03-01

    Molecular population genetics aims to explain genetic variation and molecular evolution from population genetics principles. The field was born 50 years ago with the first measures of genetic variation in allozyme loci, continued with the nucleotide sequencing era, and is currently in the era of population genomics. During this period, molecular population genetics has been revolutionized by progress in data acquisition and theoretical developments. The conceptual elegance of the neutral theory of molecular evolution or the footprint carved by natural selection on the patterns of genetic variation are two examples of the vast number of inspiring findings of population genetics research. Since the inception of the field, Drosophila has been the prominent model species: molecular variation in populations was first described in Drosophila and most of the population genetics hypotheses were tested in Drosophila species. In this review, we describe the main concepts, methods, and landmarks of molecular population genetics, using the Drosophila model as a reference. We describe the different genetic data sets made available by advances in molecular technologies, and the theoretical developments fostered by these data. Finally, we review the results and new insights provided by the population genomics approach, and conclude by enumerating challenges and new lines of inquiry posed by increasingly large population scale sequence data. Copyright © 2017 Casillas and Barbadilla.

  12. Pedagogical Principles in Online Teaching

    DEFF Research Database (Denmark)

    Beckmann, Suzanne C.; Uth Thomsen, Thyra; von Wallpach, Sylvia

    of the seven pedagogical principles that govern the teaching at our university. We also present a case study that illustrates how both opportunities and challenges were met in two “first-mover” fully online courses during Fall 2014. The experiences from this case study are discussed in terms of to what extent...... they met the pedagogical principles and observations unrelated to the pedagogical principle are shared....

  13. Great Lakes Literacy Principles

    Science.gov (United States)

    Fortner, Rosanne W.; Manzo, Lyndsey

    2011-03-01

    Lakes Superior, Huron, Michigan, Ontario, and Erie together form North America's Great Lakes, a region that contains 20% of the world's fresh surface water and is home to roughly one quarter of the U.S. population (Figure 1). Supporting a $4 billion sport fishing industry, plus $16 billion annually in boating, 1.5 million U.S. jobs, and $62 billion in annual wages directly, the Great Lakes form the backbone of a regional economy that is vital to the United States as a whole (see http://www.miseagrant.umich.edu/downloads/economy/11-708-Great-Lakes-Jobs.pdf). Yet the grandeur and importance of this freshwater resource are little understood, not only by people in the rest of the country but also by many in the region itself. To help address this lack of knowledge, the Centers for Ocean Sciences Education Excellence (COSEE) Great Lakes, supported by the U.S. National Science Foundation and the National Oceanic and Atmospheric Administration, developed literacy principles for the Great Lakes to serve as a guide for education of students and the public. These “Great Lakes Literacy Principles” represent an understanding of the Great Lakes' influences on society and society's influences on the Great Lakes.

  14. Advertisement without Ethical Principles?

    Directory of Open Access Journals (Sweden)

    Wojciech Słomski

    2007-10-01

    Full Text Available The article replies to the question, whether the advertisement can exist without ethical principles or ethics should be the basis of the advertisement. One can say that the ethical opinion of the advertisement does not depend on content and the form of advertising content exclusively, but also on recipients consciousness. The advertisement appeals to the emotions more than to the intellect, thus restricting the area of conscious and based on rational premises choice, so it is morally bad. It is not that the moral evil immanently underlines the advertisement, but it concerns the mechanisms which cause that the advertisement turns out to be effective. The only admissible form of the advertisement would be the reliable full information about the advantages and flaws of the concrete advertised product. The only admissible form of the advertisement would be the reliable full information about the advantages and defects of the concrete advertised product. The most serious difficulty connected with the ethical opinion of the advertisement is the fact that the advertisement is the indispensable link of the present economy, and everyone who accepts the free market and perceives the positives of the economic growth, should also accept the advertisement. The advertisement constitutes the element of the economic activity, so in consequence the responsibility first of all lies with enterprises for its far-reaching results.

  15. Quantum principles and particles

    CERN Document Server

    Wilcox, Walter

    2012-01-01

    QUANTUM PRINCIPLESPerspective and PrinciplesPrelude to Quantum MechanicsStern-Gerlach Experiment Idealized Stern-Gerlach ResultsClassical Model AttemptsWave Functions for Two Physical-Outcome CaseProcess Diagrams, Operators, and Completeness Further Properties of Operators/ModulationOperator ReformulationOperator RotationBra-Ket Notation/Basis StatesTransition AmplitudesThree-Magnet Setup Example-CoherenceHermitian ConjugationUnitary OperatorsA Very Special OperatorMatrix RepresentationsMatrix Wave Function RecoveryExpectation ValuesWrap Up ProblemsFree Particles in One DimensionPhotoelectric EffectCompton EffectUncertainty Relation for PhotonsStability of Ground StatesBohr ModelFourier Transform and Uncertainty RelationsSchrödinger EquationSchrödinger Equation ExampleDirac Delta FunctionsWave Functions and ProbabilityProbability CurrentTime Separable SolutionsCompleteness for Particle StatesParticle Operator PropertiesOperator RulesTime Evolution and Expectation ValuesWrap-UpProblemsSome One-Dimensional So...

  16. The iceberg principles

    CERN Document Server

    Spencer-Devlin, Marni

    2013-01-01

    The Iceberg Principles connect spirituality and science in a way that proves that the energy, which is the substance of the Universe, really is Love - not sweet, syrupy, candy-and-roses kind of love but the most powerful force in the Universe. Love without expression is meaningless. This is why the Big Bang was the only logical outcome. Love had to become reflected in dimensionality. With the Big Bang a 4:96 ratio was created between the dimensional and non-dimensional realms. This ratio between visibility and invisibility the ratio of an iceberg also applies to human beings. Only four percent of who we are is visible. Our physical DNA describes us but it does not define us. What defines us are our characteristics, our gifts, and talents - the spiritual DNA. This is invisible but makes up ninety-six percent of who we are. Our talents are not accidental; our life purpose is to express them. Just as the Universe emerges into dimensionality, constantly creating galaxies at millions of miles a minute, we are al...

  17. Principles of alternative gerontology

    Science.gov (United States)

    Bilinski, Tomasz; Bylak, Aneta; Zadrag-Tecza, Renata

    2016-01-01

    Surveys of taxonomic groups of animals have shown that contrary to the opinion of most gerontologists aging is not a genuine trait. The process of aging is not universal and its mechanisms have not been widely conserved among species. All life forms are subject to extrinsic and intrinsic destructive forces. Destructive effects of stochastic events are visible only when allowed by the specific life program of an organism. Effective life programs of immortality and high longevity eliminate the impact of unavoidable damage. Organisms that are capable of agametic reproduction are biologically immortal. Mortality of an organism is clearly associated with terminal specialisation in sexual reproduction. The longevity phenotype that is not accompanied by symptoms of senescence has been observed in those groups of animals that continue to increase their body size after reaching sexual maturity. This is the result of enormous regeneration abilities of both of the above-mentioned groups. Senescence is observed when: (i) an organism by principle switches off the expression of existing growth and regeneration programs, as in the case of imago formation in insect development; (ii) particular programs of growth and regeneration of progenitors are irreversibly lost, either partially or in their entirety, in mammals and birds. “We can't solve problems by using the same kind of thinking we used when we created them.” (Ascribed to Albert Einstein) PMID:27017907

  18. Experimental toxicology: the basic principles

    National Research Council Canada - National Science Library

    Anderson, Diana; Conning, D. M

    1988-01-01

    Principles and methods are discussed in detail, covering experimental design, biochemical issues, animal husbandry, species differences, immunological issues, carcinogenesis, reproductive approaches...

  19. The Principle of General Tovariance

    Science.gov (United States)

    Heunen, C.; Landsman, N. P.; Spitters, B.

    2008-06-01

    We tentatively propose two guiding principles for the construction of theories of physics, which should be satisfied by a possible future theory of quantum gravity. These principles are inspired by those that led Einstein to his theory of general relativity, viz. his principle of general covariance and his equivalence principle, as well as by the two mysterious dogmas of Bohr's interpretation of quantum mechanics, i.e. his doctrine of classical concepts and his principle of complementarity. An appropriate mathematical language for combining these ideas is topos theory, a framework earlier proposed for physics by Isham and collaborators. Our principle of general tovariance states that any mathematical structure appearing in the laws of physics must be definable in an arbitrary topos (with natural numbers object) and must be preserved under so-called geometric morphisms. This principle identifies geometric logic as the mathematical language of physics and restricts the constructions and theorems to those valid in intuitionism: neither Aristotle's principle of the excluded third nor Zermelo's Axiom of Choice may be invoked. Subsequently, our equivalence principle states that any algebra of observables (initially defined in the topos Sets) is empirically equivalent to a commutative one in some other topos.

  20. Using Principles of Programmed Instruction

    Science.gov (United States)

    Huffman, Harry

    1971-01-01

    Although programmed instruction in accounting is available, it is limited in scope and in acceptance. Teachers, however, may apply principles of programming to the individualizing of instruction. (Author)

  1. Fundamental principles of quantum theory

    International Nuclear Information System (INIS)

    Bugajski, S.

    1980-01-01

    After introducing general versions of three fundamental quantum postulates - the superposition principle, the uncertainty principle and the complementarity principle - the question of whether the three principles are sufficiently strong to restrict the general Mackey description of quantum systems to the standard Hilbert-space quantum theory is discussed. An example which shows that the answer must be negative is constructed. An abstract version of the projection postulate is introduced and it is demonstrated that it could serve as the missing physical link between the general Mackey description and the standard quantum theory. (author)

  2. The inconstant "principle of constancy".

    Science.gov (United States)

    Kanzer, M

    1983-01-01

    A review of the principle of constancy, as it appeared in Freud's writings, shows that it was inspired by his clinical observations, first with Breuer in the field of cathartic therapy and then through experiences in the early usage of psychoanalysis. The recognition that memories repressed in the unconscious created increasing tension, and that this was relieved with dischargelike phenomena when the unconscious was made conscious, was the basis for his claim to originality in this area. The two principles of "neuronic inertia" Freud expounded in the Project (1895), are found to offer the key to the ambiguous definition of the principle of constancy he was to offer in later years. The "original" principle, which sought the complete discharge of energy (or elimination of stimuli), became the forerunner of the death drive; the "extended" principle achieved balances that were relatively constant, but succumbed in the end to complete discharge. This was the predecessor of the life drives. The relation between the constancy and pleasure-unpleasure principles was maintained for twenty-five years largely on an empirical basis which invoked the concept of psychophysical parallelism between "quantity" and "quality." As the links between the two principles were weakened by clinical experiences attendant upon the growth of ego psychology, a revision of the principle of constancy was suggested, and it was renamed the Nirvana principle. Actually it was shifted from alignment with the "extended" principle of inertia to the original, so that "constancy" was incongruously identified with self-extinction. The former basis for the constancy principle, the extended principle of inertia, became identified with Eros. Only a few commentators seem aware of this radical transformation, which has been overlooked in the Standard Edition of Freud's writings. Physiological biases in the history and conception of the principle of constancy are noted in the Standard Edition. The historical

  3. Principles of animal extrapolation

    Energy Technology Data Exchange (ETDEWEB)

    Calabrese, E.J.

    1991-01-01

    Animal Extrapolation presents a comprehensive examination of the scientific issues involved in extrapolating results of animal experiments to human response. This text attempts to present a comprehensive synthesis and analysis of the host of biomedical and toxicological studies of interspecies extrapolation. Calabrese's work presents not only the conceptual basis of interspecies extrapolation, but also illustrates how these principles may be better used in selection of animal experimentation models and in the interpretation of animal experimental results. The book's theme centers around four types of extrapolation: (1) from average animal model to the average human; (2) from small animals to large ones; (3) from high-risk animal to the high risk human; and (4) from high doses of exposure to lower, more realistic, doses. Calabrese attacks the issues of interspecies extrapolation by dealing individually with the factors which contribute to interspecies variability: differences in absorption, intestinal flora, tissue distribution, metabolism, repair mechanisms, and excretion. From this foundation, Calabrese then discusses the heterogeneticity of these same factors in the human population in an attempt to evaluate the representativeness of various animal models in light of interindividual variations. In addition to discussing the question of suitable animal models for specific high-risk groups and specific toxicological endpoints, the author also examines extrapolation questions related to the use of short-term tests to predict long-term human carcinogenicity and birth defects. The book is comprehensive in scope and specific in detail; for those environmental health professions seeking to understand the toxicological models which underlay health risk assessments, Animal Extrapolation is a valuable information source.

  4. The equivalence principle

    International Nuclear Information System (INIS)

    Smorodinskij, Ya.A.

    1980-01-01

    The prerelativistic history of the equivalence principle (EP) is presented briefly. Its role in history of the general relativity theory (G.R.T.) discovery is elucidated. A modern idea states that the ratio of inert and gravitational masses does not differ from 1 at least up to the 12 sign after comma. Attention is paid to the difference of the gravitational field from electromagnetic one. The difference is as follows, the energy of the gravitational field distributed in space is the source of the field. These fields always interact at superposition. Electromagnetic fields from different sources are put together. On the basis of EP it is established the Sun field interact with the Earth gravitational energy in the same way as with any other one. The latter proves the existence of gravitation of the very gravitational field to a heavy body. A problem on gyroscope movement in the Earth gravitational field is presented as a paradox. The calculation has shown that gyroscope at satellite makes a positive precession, and its axis turns in an angle equal to α during a turn of the satellite round the Earth, but because of the space curvature - into the angle two times larger than α. A resulting turn is equal to 3α. It is shown on the EP basis that the polarization plane in any coordinate system does not turn when the ray of light passes in the gravitational field. Together with the historical value of EP noted is the necessity to take into account the requirements claimed by the EP at description of the physical world

  5. Quantum probability ranking principle for ligand-based virtual screening

    Science.gov (United States)

    Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

    2017-04-01

    Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

  6. Quantum probability ranking principle for ligand-based virtual screening.

    Science.gov (United States)

    Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

    2017-04-01

    Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP). The QPRP ranking criteria would make an attempt to draw an analogy between the physical experiment and molecular structure ranking process for 2D fingerprints in ligand based virtual screening (LBVS). The development of QPRP criteria in LBVS has employed the concepts of quantum at three different levels, firstly at representation level, this model makes an effort to develop a new framework of molecular representation by connecting the molecular compounds with mathematical quantum space. Secondly, estimate the similarity between chemical libraries and references based on quantum-based similarity searching method. Finally, rank the molecules using QPRP approach. Simulated virtual screening experiments with MDL drug data report (MDDR) data sets showed that QPRP outperformed the classical ranking principle (PRP) for molecular chemical compounds.

  7. Quantification of the equivalence principle

    International Nuclear Information System (INIS)

    Epstein, K.J.

    1978-01-01

    Quantitative relationships illustrate Einstein's equivalence principle, relating it to Newton's ''fictitious'' forces arising from the use of noninertial frames, and to the form of the relativistic time dilatation in local Lorentz frames. The equivalence principle can be interpreted as the equivalence of general covariance to local Lorentz covariance, in a manner which is characteristic of Riemannian and pseudo-Riemannian geometries

  8. Principles and Criteria for Design

    DEFF Research Database (Denmark)

    Beghin, D.; Cervetto, D.; Hansen, Peter Friis

    1997-01-01

    The mandate of ISSC Committee IV.1 on principles and Criteria for Design is to report on the following:The ongoing concern for quantification of general economic and safety criteria for marine structures and for the development of appropriate principles for rational life cycle design using...

  9. The Virtue of Principle Ethics.

    Science.gov (United States)

    Bersoff, Donald N.

    1996-01-01

    Presents arguments against adopting virtue ethics as a guiding concept in developing counseling guidelines: (1) virtue ethics is irrelevant in the resolution of most ethics cases; (2) virtue and principle ethics overlap; (3) principle ethics are more suited to acting and deciding; (4) the emphasis on virtue ethics increases the possibility of…

  10. Gene probes: principles and protocols

    National Research Council Canada - National Science Library

    Aquino de Muro, Marilena; Rapley, Ralph

    2002-01-01

    ... of labeled DNA has allowed genes to be mapped to single chromosomes and in many cases to a single chromosome band, promoting significant advance in human genome mapping. Gene Probes: Principles and Protocols presents the principles for gene probe design, labeling, detection, target format, and hybridization conditions together with detailed protocols, accom...

  11. Multimedia Principle in Teaching Lessons

    Science.gov (United States)

    Kari Jabbour, Khayrazad

    2012-01-01

    Multimedia learning principle occurs when we create mental representations from combining text and relevant graphics into lessons. This article discusses the learning advantages that result from adding multimedia learning principle into instructions; and how to select graphics that support learning. There is a balance that instructional designers…

  12. Legal Principles and Legislative Instrumentalism

    NARCIS (Netherlands)

    Gribnau, J.L.M.; Soeteman, A.

    2003-01-01

    Instrumentalist legislation usually underestimates the importance of legal principles in modern law. Legal principles are the normative core of a value oriented conception of law. They function as essential criteria of evaluation for lawmaking by the legislator and the executive. In fact,

  13. Principles of European Contract Law

    DEFF Research Database (Denmark)

    Lando, Ole; Beale, Hugh

    This text provides a comprehensive guide to the principles of European contract law. They have been drawn up by an independent body of experts from each Member State of the EU, under a project supported by the European Commission and many other organizations. The principles are stated in the form...... of articles, with a detailed commentary explaining the purpose and operation of each article and its relation to the remainder. Each article also has extensive comparative notes surveying the national laws and other international provisions on the topic. "The Principles of European Contract Law Parts I &...... in developing a common European legal culture. The European Parliament has twice called for the creation of a European Civil Code. The principles of European contract law are essential steps in these projects. This text provides a comprehensive guide to the Principles of European contract law. They have been...

  14. Two conceptions of legal principles

    Directory of Open Access Journals (Sweden)

    Spaić Bojan

    2017-01-01

    Full Text Available The paper discusses the classical understanding of legal principles as the most general norms of a legal order, confronting it with Dworkin's and Alexy's understanding of legal principles as prima facie, unconditional commands. The analysis shows that the common, classical conception brings into question the status of legal principles as norms, by disreguarding their usefulness in judicial reasoning, while, conversely, the latterhas significant import forlegal practice and consequently for legal dogmatics. It is argued that the heuristic fruitfulness of understanding principles as optimization commands thusbecomesapparent. When we understand the relation of priciples to the idea of proportionality, as thespecific mode of their application, which is different from the supsumtive mode of applying rules, the theory of legal principles advanced by Dworkin and Alexy appears therefore to be descriptively better than others, but not without its flaws.

  15. Quantum principles in field interactions

    International Nuclear Information System (INIS)

    Shirkov, D.V.

    1986-01-01

    The concept of quantum principle is intruduced as a principle whosee formulation is based on specific quantum ideas and notions. We consider three such principles, viz. those of quantizability, local gauge symmetry, and supersymmetry, and their role in the development of the quantum field theory (QFT). Concerning the first of these, we analyze the formal aspects and physical contents of the renormalization procedure in QFT and its relation to ultraviolet divergences and the renorm group. The quantizability principle is formulated as an existence condition of a self-consistent quantum version with a given mechanism of the field interaction. It is shown that the consecutive (from a historial point of view) use of these quantum principles puts still larger limitations on possible forms of field interactions

  16. Iontophoresis: principles and applications

    Directory of Open Access Journals (Sweden)

    Eddy Krueger

    Full Text Available Introduction Iontophoresis is a noninvasive technique used to increase transdermal penetration of substances through the skin layer (epidermis, dermis and hypodermis in a controlled manner. Technological advance in recent decades have provided reduced cost of equipment needed for implementation, which allowed for the expansion of this technique. Objective The aim of this paper is to present the state of the art on iontophoresis, ranging from the atomic characteristics of the ion formation to the current applications of the technique. Methods Were researched papers from databases: IOP publishing, ScienceDirect, Pubmed, Springer, IEEE Xplore, Google Scholar and books with keywords iontophoresis, ions, topical applications between 1967 and 2010. Results Were selected (number of papers and database 1 IOP Publishing, 1 from ScienceDirect, Central, 1 from Springer, 2 from PubMed, 11 from IEEE Xplore, 35 from Google Scholar, and 15 books, totaling 66 references and websites with nationally marketed electrotherapy products. Conclusion Iontophoresis is suitable for applications such as acetic acid (calcific tendinitis and myositis ossificans, calcium chloride and magnesium sulfate (control of musculoskeletal spasms, dexamethasone (inflammation, lidocaine (inflammation of soft tissues, zinc oxide (rheumatoid arthritis. It is also used in cosmetic applications with devices attached to the skin and for eye treatment aimed at specific tissues of the eye, providing a treatment option for various eye diseases, reducing the complications secondary to traditional methods of treatment. The advantages are the significant increase in the release and control of therapeutic agents, including drugs with high molecular weight. The disadvantages of iontophoresis are the complexity of the drug release system and prolonged exposure of the skin to an electrical current.

  17. Nanotechnology: Principles and Applications

    Science.gov (United States)

    Logothetidis, S.

    in nanometrology will be required in the near future and the existing ones will have to be improved in terms of better resolution and sensitivity for elements and molecular species. Finally, the development of specific guidance for the safety evaluation of nanotechnology products is strongly recommended.

  18. Magnetismo Molecular (Molecular Magentism)

    Energy Technology Data Exchange (ETDEWEB)

    Reis, Mario S [Universidade Federal Fluminense, Brasil; Moreira Dos Santos, Antonio F [ORNL

    2010-07-01

    The new synthesis processes in chemistry open a new world of research, new and surprising materials never before found in nature can now be synthesized and, as a wonderful result, observed a series of physical phenomena never before imagined. Among these are many new materials the molecular magnets, the subject of this book and magnetic properties that are often reflections of the quantum behavior of these materials. Aside from the wonderful experience of exploring something new, the theoretical models that describe the behavior these magnetic materials are, in most cases, soluble analytically, which allows us to know in detail the physical mechanisms governing these materials. Still, the academic interest in parallel this subject, these materials have a number of properties that are promising to be used in technological devices, such as in computers quantum magnetic recording, magnetocaloric effect, spintronics and many other devices. This volume will journey through the world of molecular magnets, from the structural description of these materials to state of the art research.

  19. Introductory remote sensing principles and concepts principles and concepts

    CERN Document Server

    Gibson, Paul

    2013-01-01

    Introduction to Remote Sensing Principles and Concepts provides a comprehensive student introduction to both the theory and application of remote sensing. This textbook* introduces the field of remote sensing and traces its historical development and evolution* presents detailed explanations of core remote sensing principles and concepts providing the theory required for a clear understanding of remotely sensed images.* describes important remote sensing platforms - including Landsat, SPOT and NOAA * examines and illustrates many of the applications of remotely sensed images in various fields.

  20. Principles of Burn Pain Management.

    Science.gov (United States)

    James, Dominika Lipowska; Jowza, Maryam

    2017-10-01

    This article describes pathophysiology of burn injury-related pain and the basic principles of burn pain management. The focus is on concepts of perioperative and periprocedural pain management with extensive discussion of opioid-based analgesia, including patient-controlled analgesia, challenges of effective opioid therapy in opioid-tolerant patients, and opioid-induced hyperalgesia. The principles of multimodal pain management are discussed, including the importance of psychological counseling, perioperative interventional pain procedures, and alternative pain management options. A brief synopsis of the principles of outpatient pain management is provided. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. EVOLUTIONARY FOUNDATIONS FOR MOLECULAR MEDICINE

    Science.gov (United States)

    Nesse, Randolph M.; Ganten, Detlev; Gregory, T. Ryan; Omenn, Gilbert S.

    2015-01-01

    Evolution has long provided a foundation for population genetics, but many major advances in evolutionary biology from the 20th century are only now being applied in molecular medicine. They include the distinction between proximate and evolutionary explanations, kin selection, evolutionary models for cooperation, and new strategies for tracing phylogenies and identifying signals of selection. Recent advances in genomics are further transforming evolutionary biology and creating yet more opportunities for progress at the interface of evolution with genetics, medicine, and public health. This article reviews 15 evolutionary principles and their applications in molecular medicine in hopes that readers will use them and others to speed the development of evolutionary molecular medicine. PMID:22544168

  2. Molecular thermodynamics of nonideal fluids

    CERN Document Server

    Lee, Lloyd L

    2013-01-01

    Molecular Thermodynamics of Nonideal Fluids serves as an introductory presentation for engineers to the concepts and principles behind and the advances in molecular thermodynamics of nonideal fluids. The book covers related topics such as the laws of thermodynamics; entropy; its ensembles; the different properties of the ideal gas; and the structure of liquids. Also covered in the book are topics such as integral equation theories; theories for polar fluids; solution thermodynamics; and molecular dynamics. The text is recommended for engineers who would like to be familiarized with the concept

  3. Light-driven molecular machine at ITIES

    International Nuclear Information System (INIS)

    Kornyshev, Alexei A; Kuimova, Marina; Kuznetsov, Alexander M; Ulstrup, Jens; Urbakh, Michael

    2007-01-01

    We suggest a principle of operation of a new molecular device that transforms the energy of light into repetitive mechanical motions. Such a device can also serve as a model system for the study of the effect of electric field on intramolecular electron transfer. We discuss the design of suitable molecular systems and the methods that may monitor the 'performance' of such a machine

  4. Improving transition voltage spectroscopy of molecular junctions

    DEFF Research Database (Denmark)

    Markussen, Troels; Chen, Jingzhe; Thygesen, Kristian Sommer

    2011-01-01

    Transition voltage spectroscopy (TVS) is a promising spectroscopic tool for molecular junctions. The principles in TVS is to find the minimum on a Fowler-Nordheim plot where ln(I/V2) is plotted against 1/V and relate the voltage at the minimum Vmin to the closest molecular level. Importantly, Vmin...

  5. Molecular digital pathology: progress and potential of exchanging molecular data.

    Science.gov (United States)

    Roy, Somak; Pfeifer, John D; LaFramboise, William A; Pantanowitz, Liron

    2016-09-01

    Many of the demands to perform next generation sequencing (NGS) in the clinical laboratory can be resolved using the principles of telepathology. Molecular telepathology can allow facilities to outsource all or a portion of their NGS operation such as cloud computing, bioinformatics pipelines, variant data management, and knowledge curation. Clinical pathology laboratories can electronically share diverse types of molecular data with reference laboratories, technology service providers, and/or regulatory agencies. Exchange of electronic molecular data allows laboratories to perform validation of rare diseases using foreign data, check the accuracy of their test results against benchmarks, and leverage in silico proficiency testing. This review covers the emerging subject of molecular telepathology, describes clinical use cases for the appropriate exchange of molecular data, and highlights key issues such as data integrity, interoperable formats for massive genomic datasets, security, malpractice and emerging regulations involved with this novel practice.

  6. VARIATIONAL PRINCIPLE FOR PLANETARY INTERIORS

    International Nuclear Information System (INIS)

    Zeng, Li; Jacobsen, Stein B.

    2016-01-01

    In the past few years, the number of confirmed planets has grown above 2000. It is clear that they represent a diversity of structures not seen in our own solar system. In addition to very detailed interior modeling, it is valuable to have a simple analytical framework for describing planetary structures. The variational principle is a fundamental principle in physics, entailing that a physical system follows the trajectory, which minimizes its action. It is alternative to the differential equation formulation of a physical system. Applying the variational principle to the planetary interior can beautifully summarize the set of differential equations into one, which provides us some insight into the problem. From this principle, a universal mass–radius relation, an estimate of the error propagation from the equation of state to the mass–radius relation, and a form of the virial theorem applicable to planetary interiors are derived.

  7. Principles and practice of psychopharmacotherapy

    National Research Council Canada - National Science Library

    Janicak, Philip G; Marder, Stephen R; Pavuluri, Mani N

    2011-01-01

    "Fully updated for its Fifth Edition, Principles and Practice of Psychopharmacotherapy summarizes the latest data on hundreds of drug and device-based therapies and offers practical, evidence-based...

  8. Radiation chemistry; principles and applications

    International Nuclear Information System (INIS)

    Aziz, F.; Rodgers, M.A.J.

    1994-01-01

    The book attempts to present those fields of radiation chemistry which depend on the principles of radiation chemistry. The first four chapters are some prelude about radiation chemistry principles with respect to how ionizing radiation interacts with matter, and primary results from these interactions and, which kinetic laws are followed by these primary interactions and which equipment for qualitative studies is necessary. Following chapters included principles fields of radiation chemistry. The last six chapters discussed of principle of chemistry from physical and chemical point of view. In this connection the fundamentals of radiation on biological system is emphasised. On one hand, the importance of it for hygiene and safety as neoplasms therapy is discussed. on the other hand, its industrial importance is presented

  9. Guiding Principles for Data Requirements

    Science.gov (United States)

    The principles in the document are intended to help guide the identification of data needs, promote and optimize full use of existing knowledge, provide consistency in the data request process across all scientific disciplines for pesticide review.

  10. Quantum mechanics principles and formalism

    CERN Document Server

    McWeeny, Roy

    2012-01-01

    Focusing on main principles of quantum mechanics and their immediate consequences, this graduate student-oriented volume develops the subject as a fundamental discipline, opening with review of origins of Schrödinger's equations and vector spaces.

  11. Update heat exchanger designing principles

    International Nuclear Information System (INIS)

    Lipets, A.U.; Yampol'skij, A.E.

    1985-01-01

    Update heat exchanger design principles are analysed. Different coolant pattern in a heat exchanger are considered. It is suggested to rationally organize flow rates irregularity in it. Applying on heat exchanger designing measures on using really existing temperature and flow rate irregularities will permit to improve heat exchanger efficiency. It is expedient in some cases to artificially produce irregularities. In this connection some heat exchanger design principles must be reviewed now

  12. Gyro precession and Mach's principle

    International Nuclear Information System (INIS)

    Eby, P.

    1979-01-01

    The precession of a gyroscope is calculated in a nonrelativistic theory due to Barbour which satisfies Mach's principle. It is shown that the theory predicts both the geodetic and motional precession of general relativity to within factors of order 1. The significance of the gyro experiment is discussed from the point of view of metric theories of gravity and this is contrasted with its significance from the point of view of Mach's principle. (author)

  13. Teaching the Principles of Economics

    OpenAIRE

    N. Gregory Mankiw

    1998-01-01

    In this brief essay, I describe my approach to the principles course. I emphasize three themes. First, in teaching microeconomics, the tools of welfare economics should play a larger role than they have in the past. Second, in teaching macroeconomics, classical ideas should play a larger role than they have in the past. Third, in teaching all parts of the course, we instructors should be sure to stress the important principles and be careful not to overwhelm students with an excess of details.

  14. The principles of radiation protection

    International Nuclear Information System (INIS)

    2004-01-01

    The aim of radiation protection is to avoid or to reduce the risks linked to ionizing radiation. In order to reduce these risks, the radiation protection uses three great principles: justification, optimization and limitation of radiation doses. to apply these principles, the radiation protection has regulatory and technical means adapted to three different categories of people: public, patients and workers. The nuclear safety authority elaborates the regulation, and carries out monitoring of the reliable application of radiation protection system. (N.C.)

  15. The Laughter as Hope Principle

    Directory of Open Access Journals (Sweden)

    Mateus Domingues da Silva

    2015-04-01

    Full Text Available The work aims to establish a parallel between the concept of laughter and the Hope Principle of Ernst Bloch, differentiating their relationship between the pursuit of individual happiness, said to be ideological, deceptive and precarious, and the pursuit of collective happiness, altruistic, that despite utopian it is also true and real, just for being selfless and real because, as a collective expression, indicating concretely and politically, is a real possibility.Keywords: Laughter, Hope Principle, Ernest Bloch, altruism.

  16. Does the relativity principle violate?

    International Nuclear Information System (INIS)

    Barashenkov, V.S.

    1994-01-01

    Theoretical and experimental data about a possible existence in Nature of some preferred reference frame with a violation of the principle of relativity are considered. The Einstein's and Lorentz's points of view are compared. Although some experiments are known which, in opinion of their authors, indicate the relativity principle violation persuasive evidences supporting this conclusion are absent for the present. The proposals of new experiments in this region, particularly with electron spin precession, are discussed. 55 refs., 4 figs

  17. Molecular hematology

    National Research Council Canada - National Science Library

    Provan, Drew; Gribben, John

    2010-01-01

    ... The molecular basis of hemophilia, 219 Paul LF Giangrande 4 The genetics of acute myeloid leukemias, 42 Carolyn J Owen & Jude Fitzgibbon 19 The molecular basis of von Willebrand disease, 233 Luciano Baronc...

  18. Developmental principles: fact or fiction.

    Science.gov (United States)

    Durston, A J

    2012-01-01

    While still at school, most of us are deeply impressed by the underlying principles that so beautifully explain why the chemical elements are ordered as they are in the periodic table, and may wonder, with the theoretician Brian Goodwin, "whether there might be equally powerful principles that account for the awe-inspiring diversity of body forms in the living realm". We have considered the arguments for developmental principles, conclude that they do exist and have specifically identified features that may generate principles associated with Hox patterning of the main body axis in bilaterian metazoa in general and in the vertebrates in particular. We wonder whether this exercise serves any purpose. The features we discuss were already known to us as parts of developmental mechanisms and defining developmental principles (how, and at which level?) adds no insight. We also see little profit in the proposal by Goodwin that there are principles outside the emerging genetic mechanisms that need to be taken into account. The emerging developmental genetic hierarchies already reveal a wealth of interesting phenomena, whatever we choose to call them.

  19. Developmental Principles: Fact or Fiction

    Directory of Open Access Journals (Sweden)

    A. J. Durston

    2012-01-01

    Full Text Available While still at school, most of us are deeply impressed by the underlying principles that so beautifully explain why the chemical elements are ordered as they are in the periodic table, and may wonder, with the theoretician Brian Goodwin, “whether there might be equally powerful principles that account for the awe-inspiring diversity of body forms in the living realm”. We have considered the arguments for developmental principles, conclude that they do exist and have specifically identified features that may generate principles associated with Hox patterning of the main body axis in bilaterian metazoa in general and in the vertebrates in particular. We wonder whether this exercise serves any purpose. The features we discuss were already known to us as parts of developmental mechanisms and defining developmental principles (how, and at which level? adds no insight. We also see little profit in the proposal by Goodwin that there are principles outside the emerging genetic mechanisms that need to be taken into account. The emerging developmental genetic hierarchies already reveal a wealth of interesting phenomena, whatever we choose to call them.

  20. Phylogenetic molecular function annotation

    International Nuclear Information System (INIS)

    Engelhardt, Barbara E; Jordan, Michael I; Repo, Susanna T; Brenner, Steven E

    2009-01-01

    It is now easier to discover thousands of protein sequences in a new microbial genome than it is to biochemically characterize the specific activity of a single protein of unknown function. The molecular functions of protein sequences have typically been predicted using homology-based computational methods, which rely on the principle that homologous proteins share a similar function. However, some protein families include groups of proteins with different molecular functions. A phylogenetic approach for predicting molecular function (sometimes called 'phylogenomics') is an effective means to predict protein molecular function. These methods incorporate functional evidence from all members of a family that have functional characterizations using the evolutionary history of the protein family to make robust predictions for the uncharacterized proteins. However, they are often difficult to apply on a genome-wide scale because of the time-consuming step of reconstructing the phylogenies of each protein to be annotated. Our automated approach for function annotation using phylogeny, the SIFTER (Statistical Inference of Function Through Evolutionary Relationships) methodology, uses a statistical graphical model to compute the probabilities of molecular functions for unannotated proteins. Our benchmark tests showed that SIFTER provides accurate functional predictions on various protein families, outperforming other available methods.

  1. Molecularly targeted therapeutic radiopharmaceuticals

    International Nuclear Information System (INIS)

    Saw, M.M.

    2007-01-01

    Full text: It is generally agreed that current focus of nuclear medicine development should be on molecular imaging and therapy. Though, the widespread use of the terminology 'molecular imaging' is quite recent, nuclear medicine has used molecular imaging techniques for more than 20 years ago. A variety of radiopharmaceuticals have been introduced for the internal therapy of malignant and inflammatory lesions in nuclear medicine. In the field of bio/medical imaging, nuclear medicine is one of the disciplines which has the privilege of organized and well developed chemistry/ pharmacy section; radio-chemistry/radiopharmacy. Fundamental principles have been developed more than 40 years ago and advanced research is going well into postgenomic era. The genomic revolution and dramatically increased insight in the molecular mechanisms underlying pathology have led to paradigm shift in drug development. Likewise does in the nuclear medicine. Here, the author will present current clinical and pre-clinical therapeutic radiopharmaceuticals based on molecular targets such as membrane-bound receptors, enzymes, nucleic acids, sodium iodide symporter, etc, in correlation with fundamentals of radiopharmacy. (author)

  2. Medical instruments and devices principles and practices

    CERN Document Server

    Schreiner, Steven; Peterson, Donald R

    2015-01-01

    Medical Instruments and Devices: Principles and Practices originates from the medical instruments and devices section of The Biomedical Engineering Handbook, Fourth Edition. Top experts in the field provide material that spans this wide field. The text examines how biopotential amplifiers help regulate the quality and content of measured signals. It includes instruments and devices that span a range of physiological systems and the physiological scale: molecular, cellular, organ, and system. The book chronicles the evolution of pacemakers and their system operation and discusses oscillometry, cardiac output measurement, and the direct and indirect methods of measuring cardiac output. The authors also expound on the mechanics and safety of defibrillators and cover implantable stimulators, respiration, and the structure and function of mechanical ventilators. In addition, this text covers in depth: Anesthesia Delivery Electrosurgical Units and Devices Biomedical Lasers Measuring Cellular Traction Forces Blood G...

  3. Molecular imaging in neurology and neuroscience

    International Nuclear Information System (INIS)

    Schreckenberger, M.

    2007-01-01

    Molecular imaging in neurology and neuroscience is a suspenseful and fast developing tool in order to quantitatively image genomics and proteomics by means of direct and indirect markers. Because of its high-sensitive tracer principle, nuclear medicine imaging has the pioneering task for the methodical progression of molecular imaging. The current development of molecular imaging in neurology changes from the use of indirect markers of gene and protein expression to the direct imaging of the molecular mechanisms. It is the aim of this article to give a short review on the status quo of molecular imaging in neurology with emphasis on clinically relevant aspects. (orig.)

  4. Bringing molecules back into molecular evolution.

    Directory of Open Access Journals (Sweden)

    Claus O Wilke

    Full Text Available Much molecular-evolution research is concerned with sequence analysis. Yet these sequences represent real, three-dimensional molecules with complex structure and function. Here I highlight a growing trend in the field to incorporate molecular structure and function into computational molecular-evolution work. I consider three focus areas: reconstruction and analysis of past evolutionary events, such as phylogenetic inference or methods to infer selection pressures; development of toy models and simulations to identify fundamental principles of molecular evolution; and atom-level, highly realistic computational modeling of molecular structure and function aimed at making predictions about possible future evolutionary events.

  5. Accountability Principles for Research Organizations | IDRC ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    2011-10-28

    Oct 28, 2011 ... Accountability Principles of Research Organisations provides a ... good practices and principles for policy-oriented research organizations working in developing countries. ... Image. IDRC. Accountability Principles of Research Organisations ... The Association for Progressive Communications Women's ...

  6. The beauty of physics patterns, principles, and perspectives

    CERN Document Server

    Rau, A R P

    2014-01-01

    The beauty of physics lies in its coherence in terms of a few fundamental concepts and principles. Even physicists have occasion to marvel at the overarching reach of basic principles and their ability to account for features stretching from the microscopic sub-atomic world to the cosmological expanses of the Universe. While mathematics is its natural language, physics is mostly about patterns, connections, and relations between objects and phenomena, and it is this aspect that is emphasized in this book. Since science tries to connect phenomena that at first sight appear widely different, while boiling them down to a small set of essential principles and laws, metaphor and analogy pervade our subject. Consider the pendulum, its swing from one extreme to the other often invoked in social or economic contexts. In molecular vibrations, such as in the CO2 molecule, the quantum motions of electrons and nuclei are metaphorically the pendulums. In electromagnetic radiation, including the visible light we observe, t...

  7. Molecular and Cellular Signaling

    CERN Document Server

    Beckerman, Martin

    2005-01-01

    A small number of signaling pathways, no more than a dozen or so, form a control layer that is responsible for all signaling in and between cells of the human body. The signaling proteins belonging to the control layer determine what kinds of cells are made during development and how they function during adult life. Malfunctions in the proteins belonging to the control layer are responsible for a host of human diseases ranging from neurological disorders to cancers. Most drugs target components in the control layer, and difficulties in drug design are intimately related to the architecture of the control layer. Molecular and Cellular Signaling provides an introduction to molecular and cellular signaling in biological systems with an emphasis on the underlying physical principles. The text is aimed at upper-level undergraduates, graduate students and individuals in medicine and pharmacology interested in broadening their understanding of how cells regulate and coordinate their core activities and how diseases ...

  8. Physical Principles of Discrete Hierarchies Formation in Protein Macromolecules

    Science.gov (United States)

    Malyshko, E. V.; Tverdislov, V. A.

    2017-11-01

    A model for chiral periodicity with alternating chiral sense in hierarchies of protein and nucleic acid structures is proposed and substantiated. Regular alternation of the chirality sense is revealed in transitions from the lowest to higher levels of structural-functional organization in proteins where it is L-D-L-D. The stratification principle combines the ideas of biomacromolecules folding and molecular biological machines.

  9. On the uncertainty principle. V

    International Nuclear Information System (INIS)

    Halpern, O.

    1976-01-01

    The treatment of ideal experiments connected with the uncertainty principle is continued. The author analyzes successively measurements of momentum and position, and discusses the common reason why the results in all cases differ from the conventional ones. A similar difference exists for the measurement of field strengths. The interpretation given by Weizsaecker, who tried to interpret Bohr's complementarity principle by introducing a multi-valued logic is analyzed. The treatment of the uncertainty principle ΔE Δt is deferred to a later paper as is the interpretation of the method of variation of constants. Every ideal experiment discussed shows various lower limits for the value of the uncertainty product which limits depend on the experimental arrangement and are always (considerably) larger than h. (Auth.)

  10. The 4th Thermodynamic Principle?

    International Nuclear Information System (INIS)

    Montero Garcia, Jose de la Luz; Novoa Blanco, Jesus Francisco

    2007-01-01

    It should be emphasized that the 4th Principle above formulated is a thermodynamic principle and, at the same time, is mechanical-quantum and relativist, as it should inevitably be and its absence has been one of main the theoretical limitations of the physical theory until today.We show that the theoretical discovery of Dimensional Primitive Octet of Matter, the 4th Thermodynamic Principle, the Quantum Hexet of Matter, the Global Hexagonal Subsystem of Fundamental Constants of Energy and the Measurement or Connected Global Scale or Universal Existential Interval of the Matter is that it is possible to be arrived at a global formulation of the four 'forces' or fundamental interactions of nature. The Einstein's golden dream is possible

  11. Cosmological implications of Heisenberg's principle

    CERN Document Server

    Gonzalo, Julio A

    2015-01-01

    The aim of this book is to analyze the all important implications of Heisenberg's Uncertainty Principle for a finite universe with very large mass-energy content such as ours. The earlier and main contributors to the formulation of Quantum Mechanics are briefly reviewed regarding the formulation of Heisenberg's Principle. After discussing “indeterminacy” versus ”uncertainty”, the universal constants of physics are reviewed and Planck's units are given. Next, a novel set of units, Heisenberg–Lemaitre units, are defined in terms of the large finite mass of the universe. With the help of Heisenberg's principle, the time evolution of the finite zero-point energy for the universe is investigated quantitatively. Next, taking advantage of the rigorous solutions of Einstein's cosmological equation for a flat, open and mixed universe of finite mass, the most recent and accurate data on the “age” (to) and the expansion rate (Ho) of the universe and their implications are reconsidered.

  12. Principles of neural information processing

    CERN Document Server

    Seelen, Werner v

    2016-01-01

    In this fundamental book the authors devise a framework that describes the working of the brain as a whole. It presents a comprehensive introduction to the principles of Neural Information Processing as well as recent and authoritative research. The books´ guiding principles are the main purpose of neural activity, namely, to organize behavior to ensure survival, as well as the understanding of the evolutionary genesis of the brain. Among the developed principles and strategies belong self-organization of neural systems, flexibility, the active interpretation of the world by means of construction and prediction as well as their embedding into the world, all of which form the framework of the presented description. Since, in brains, their partial self-organization, the lifelong adaptation and their use of various methods of processing incoming information are all interconnected, the authors have chosen not only neurobiology and evolution theory as a basis for the elaboration of such a framework, but also syst...

  13. An overview of molecular marker methods for plants | Semagn ...

    African Journals Online (AJOL)

    The development and use of molecular markers for the detection and exploitation of DNA polymorphism is one of the most significant developments in the field of molecular genetics. The presence of various types of molecular markers, and differences in their principles, methodologies, and applications require careful ...

  14. Principle Paradigms Revisiting the Dublin Core 1:1 Principle

    Science.gov (United States)

    Urban, Richard J.

    2012-01-01

    The Dublin Core "1:1 Principle" asserts that "related but conceptually different entities, for example a painting and a digital image of the painting, are described by separate metadata records" (Woodley et al., 2005). While this seems to be a simple requirement, studies of metadata quality have found that cultural heritage…

  15. Principles and applications of tribology

    CERN Document Server

    Moore, Desmond F

    1975-01-01

    Principles and Applications of Tribology provides a mechanical engineering perspective of the fundamental understanding and applications of tribology. This book is organized into two parts encompassing 16 chapters that cover the principles of friction and different types of lubrication. Chapter 1 deals with the immense scope of tribology and the range of applications in the existing technology, and Chapter 2 is devoted entirely to the evaluation and measurement of surface texture. Chapters 3 to 5 present the fundamental concepts underlying the friction of metals, elastomers, and other material

  16. Fiber optics principles and practices

    CERN Document Server

    Al-Azzawi, Abdul

    2007-01-01

    Since the invention of the laser, our fascination with the photon has led to one of the most dynamic and rapidly growing fields of technology. New advances in fiber optic devices, components, and materials make it more important than ever to stay current. Comprising chapters drawn from the author's highly anticipated book Photonics: Principles and Practices, Fiber Optics: Principles and Practices offers a detailed and focused treatment for anyone in need of authoritative information on this critical area underlying photonics.Using a consistent approach, the author leads you step-by-step throug

  17. Fundamental principles of heat transfer

    CERN Document Server

    Whitaker, Stephen

    1977-01-01

    Fundamental Principles of Heat Transfer introduces the fundamental concepts of heat transfer: conduction, convection, and radiation. It presents theoretical developments and example and design problems and illustrates the practical applications of fundamental principles. The chapters in this book cover various topics such as one-dimensional and transient heat conduction, energy and turbulent transport, forced convection, thermal radiation, and radiant energy exchange. There are example problems and solutions at the end of every chapter dealing with design problems. This book is a valuable int

  18. Cooling towers principles and practice

    CERN Document Server

    Hill, G B; Osborn, Peter D

    1990-01-01

    Cooling Towers: Principles and Practice, Third Edition, aims to provide the reader with a better understanding of the theory and practice, so that installations are correctly designed and operated. As with all branches of engineering, new technology calls for a level of technical knowledge which becomes progressively higher; this new edition seeks to ensure that the principles and practice of cooling towers are set against a background of up-to-date technology. The book is organized into three sections. Section A on cooling tower practice covers topics such as the design and operation of c

  19. Microhydrodynamics principles and selected applications

    CERN Document Server

    Kim, Sangtae; Brenner, Howard

    1991-01-01

    Microhydrodynamics: Principles and Selected Applications presents analytical and numerical methods for describing motion of small particles suspended in viscous fluids. The text first covers the fundamental principles of low-Reynolds-number flow, including the governing equations and fundamental theorems; the dynamics of a single particle in a flow field; and hydrodynamic interactions between suspended particles. Next, the book deals with the advances in the mathematical and computational aspects of viscous particulate flows that point to innovations for large-scale simulations on parallel co

  20. Microhydrodynamics principles and selected applications

    CERN Document Server

    Kim, Sangtae

    2005-01-01

    ""This book is well organized and comprehensive . . . an eloquent and enduring statement of significant hydrodynamic principles."" - AIChE JournalMicrohydrodynamics concerns the flow and related phenomena pertinent to the motion of small particles suspended in viscous fluids. This text focuses on determining the motion of a particle or particles through a viscous fluid in bounded and unbounded flow. Its central theme is the mobility relation between particle motion and forces.Microhydrodynamics: Principles and Selected Applications functions as a manual that explains methods for solving partic

  1. General principles of quantum mechanics

    International Nuclear Information System (INIS)

    Pauli, W.

    1980-01-01

    This book is a textbook for a course in quantum mechanics. Starting from the complementarity and the uncertainty principle Schroedingers equation is introduced together with the operator calculus. Then stationary states are treated as eigenvalue problems. Furthermore matrix mechanics are briefly discussed. Thereafter the theory of measurements is considered. Then as approximation methods perturbation theory and the WKB approximation are introduced. Then identical particles, spin, and the exclusion principle are discussed. There after the semiclassical theory of radiation and the relativistic one-particle problem are discussed. Finally an introduction is given into quantum electrodynamics. (HSI)

  2. Protecting the principles during progress

    International Nuclear Information System (INIS)

    Palmer, W.K.G.

    2001-01-01

    This paper will discuss the importance in recognizing the unique aspects of nuclear power generation in an industry facing deregulation, competitiveness, and commercialization. While exciting times of opportunity are again ahead for the nuclear industry, the excitement has to consider that there are differences between general nuclear and general commerce. These differences are driven by some fundamental principles that impact nuclear reactor operation and examples are given of how these principles must be protected to ensure that nuclear generation can be of continued benefit to the public. (author)

  3. Principles of European Company Law

    DEFF Research Database (Denmark)

    Werlauff, Erik

    2010-01-01

    The article focuses on how much we have in common in Europe within company law and its development, and on the principles which are the determining factors for the activities of European companies. The article shows that what we have in common greatly outweighs what divides us, and this is presen......The article focuses on how much we have in common in Europe within company law and its development, and on the principles which are the determining factors for the activities of European companies. The article shows that what we have in common greatly outweighs what divides us...

  4. Principlism and its alleged competitors.

    Science.gov (United States)

    Beauchamp, Tom L

    1995-09-01

    Principles that provide general normative frameworks in bioethics have been criticized since the late 1980s, when several different methods and types of moral philosophy began to be proposed as alternatives or substitutes. Several accounts have emerged in recent years, including: (1) Impartial Rule Theory (supported in this issue by K. Danner Clouser), (2) Casuistry (supported in this issue by Albert Jonsen), and (3) Virtue Ethics (supported in this issue by Edmund D. Pellegrino). Although often presented as rival methods or theories, these approaches are consistent with and should not be considered adversaries of a principle-based account.

  5. Attainment of radiation equivalency principle

    International Nuclear Information System (INIS)

    Shmelev, A.N.; Apseh, V.A.

    2004-01-01

    Problems connected with the prospects for long-term development of the nuclear energetics are discussed. Basic principles of the future large-scale nuclear energetics are listed, primary attention is the safety of radioactive waste management of nuclear energetics. The radiation equivalence principle means close of fuel cycle and management of nuclear materials transportation with low losses on spent fuel and waste processing. Two aspects are considered: radiation equivalence in global and local aspects. The necessity of looking for other strategies of fuel cycle management in full-scale nuclear energy on radioactive waste management is supported [ru

  6. Optimality principles in the regulation of metabolic networks.

    Science.gov (United States)

    Berkhout, Jan; Bruggeman, Frank J; Teusink, Bas

    2012-08-29

    One of the challenging tasks in systems biology is to understand how molecular networks give rise to emergent functionality and whether universal design principles apply to molecular networks. To achieve this, the biophysical, evolutionary and physiological constraints that act on those networks need to be identified in addition to the characterisation of the molecular components and interactions. Then, the cellular "task" of the network-its function-should be identified. A network contributes to organismal fitness through its function. The premise is that the same functions are often implemented in different organisms by the same type of network; hence, the concept of design principles. In biology, due to the strong forces of selective pressure and natural selection, network functions can often be understood as the outcome of fitness optimisation. The hypothesis of fitness optimisation to understand the design of a network has proven to be a powerful strategy. Here, we outline the use of several optimisation principles applied to biological networks, with an emphasis on metabolic regulatory networks. We discuss the different objective functions and constraints that are considered and the kind of understanding that they provide.

  7. Optimality Principles in the Regulation of Metabolic Networks

    Directory of Open Access Journals (Sweden)

    Jan Berkhout

    2012-08-01

    Full Text Available One of the challenging tasks in systems biology is to understand how molecular networks give rise to emergent functionality and whether universal design principles apply to molecular networks. To achieve this, the biophysical, evolutionary and physiological constraints that act on those networks need to be identified in addition to the characterisation of the molecular components and interactions. Then, the cellular “task” of the network—its function—should be identified. A network contributes to organismal fitness through its function. The premise is that the same functions are often implemented in different organisms by the same type of network; hence, the concept of design principles. In biology, due to the strong forces of selective pressure and natural selection, network functions can often be understood as the outcome of fitness optimisation. The hypothesis of fitness optimisation to understand the design of a network has proven to be a powerful strategy. Here, we outline the use of several optimisation principles applied to biological networks, with an emphasis on metabolic regulatory networks. We discuss the different objective functions and constraints that are considered and the kind of understanding that they provide.

  8. Principles of Chemistry (by Michael Munowitz)

    Science.gov (United States)

    Kovac, Reviewed By Jeffrey

    2000-05-01

    At a time when almost all general chemistry textbooks seem to have become commodities designed by marketing departments to offend no one, it is refreshing to find a book with a unique perspective. Michael Munowitz has written what I can only describe as a delightful chemistry book, full of conceptual insight, that uses a novel and interesting pedagogic strategy. This is a book that has much to recommend it. This is the best-written general chemistry book I have ever read. An editor with whom I have worked recently remarked that he felt his job was to help authors make their writing sing. Well, the writing in Principles of Chemistry sings with the full, rich harmonies and creative inventiveness of the King's Singers or Chanticleer. Here is the first sentence of the introduction: "Central to any understanding of the physical world is one discovery of paramount importance, a truth disarmingly simple yet profound in its implications: matter is not continuous." This is prose to be savored and celebrated. Principles of Chemistry has a distinct perspective on chemistry: the perspective of the physical chemist. The focus is on simplicity, what is common about molecules and reactions; begin with the microscopic and build bridges to the macroscopic. The author's perspective is clear from the organization of the book. After three rather broad introductory chapters, there are four chapters that develop the quantum mechanical theory of atoms and molecules, including a strong treatment of molecular orbital theory. Unlike many books, Principles of Chemistry presents the molecular orbital approach first and introduces valence bond theory later only as an approximation for dealing with more complicated molecules. The usual chapters on descriptive inorganic chemistry are absent (though there is an excellent chapter on organic and biological molecules and reactions as well as one on transition metal complexes). Instead, descriptive chemistry is integrated into the development of

  9. A concurrent multiscale micromorphic molecular dynamics

    International Nuclear Information System (INIS)

    Li, Shaofan; Tong, Qi

    2015-01-01

    In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from first principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation

  10. Principles and practice of sonography

    International Nuclear Information System (INIS)

    Fleischer, A.C.; James, A.E.

    1987-01-01

    This book is a text of sonographic technique, emphasizing clinical and diagnostic procedures. Ultrasound images and explanatory line drawings are placed side-by-side to facilitate interpretation. This book covers instrumentation and scanning principles, obstetric, gynecologic, abdominal, renal and urologic, pediatric, plus superficial structure sonography

  11. Thermionics basic principles of electronics

    CERN Document Server

    Jenkins, J; Ashhurst, W

    2013-01-01

    Basic Principles of Electronics, Volume I : Thermionics serves as a textbook for students in physics. It focuses on thermionic devices. The book covers topics on electron dynamics, electron emission, and the themionic vacuum diode and triode. Power amplifiers, oscillators, and electronic measuring equipment are studied as well. The text will be of great use to physics and electronics students, and inventors.

  12. Semiconductor photocatalysis principles and applications

    CERN Document Server

    Kisch, Horst

    2014-01-01

    Focusing on the basic principles of semiconductor photocatalysis, this book also gives a brief introduction to photochemistry, photoelectrochemistry, and homogeneous photocatalysis. In addition, the author - one of the leading authorities in the field - presents important environmental and practical aspects. A valuable, one-stop source for all chemists, material scientists, and physicists working in this area, as well as novice researchers entering semiconductor photocatalysis.

  13. Chemical Principles Revisited: Chemical Equilibrium.

    Science.gov (United States)

    Mickey, Charles D.

    1980-01-01

    Describes: (1) Law of Mass Action; (2) equilibrium constant and ideal behavior; (3) general form of the equilibrium constant; (4) forward and reverse reactions; (5) factors influencing equilibrium; (6) Le Chatelier's principle; (7) effects of temperature, changing concentration, and pressure on equilibrium; and (8) catalysts and equilibrium. (JN)

  14. Demonstrating Fermat's Principle in Optics

    Science.gov (United States)

    Paleiov, Orr; Pupko, Ofir; Lipson, S. G.

    2011-01-01

    We demonstrate Fermat's principle in optics by a simple experiment using reflection from an arbitrarily shaped one-dimensional reflector. We investigated a range of possible light paths from a lamp to a fixed slit by reflection in a curved reflector and showed by direct measurement that the paths along which light is concentrated have either…

  15. The precautionary principle is incoherent

    NARCIS (Netherlands)

    Peterson, M.B.

    2006-01-01

    This article argues that no version of the precautionary principle can be reasonably applied to decisions that may lead to fatal outcomes. In support of this strong claim, a number of desiderata are proposed, which reasonable rules for rational decision making ought to satisfy. Thereafter, two

  16. Basic safety principles: Lessons learned

    Energy Technology Data Exchange (ETDEWEB)

    Erp, J.B. van [Argonne National Lab., IL (United States)

    1997-09-01

    The presentation reviews the following issues: basic safety principles and lessons learned; some conclusions from the Kemeny report on the accident at TMI; some recommendations from the Kemeny report on the accident at TMI; conclusions and recommendations from the Rogovin report on the accident on TMI; instrumentation deficiencies (from Rogovin report).

  17. The Principle of Structural Reciprocity

    DEFF Research Database (Denmark)

    Pugnale, Alberto; Parigi, Dario; Kirkegaard, Poul Henning

    2011-01-01

    This paper deals with the principle of structural reciprocity, considering its origins in both Occidental and Orient culture and aiming to highlight the definition, main peculiarities and interesting aspects of such concept referring to its application to the world of construction. Issues spannin...

  18. Photodynamic Therapy (PDT) - Basic Principles

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 5; Issue 4. Photodynamic Therapy (PDT) - Basic Principles. Bhaskar G Maiya. Series Article Volume 5 Issue 4 April 2000 pp 6-18. Fulltext. Click here to view fulltext PDF. Permanent link: https://www.ias.ac.in/article/fulltext/reso/005/04/0006-0018 ...

  19. The Principle of Least Action

    Indian Academy of Sciences (India)

    THOLASI

    Reproduced from the book A Survey of Physical Theory (formerly titled: A Survey ... The dynamical laws for physical systems are usually expressed in the form of ... The reason for the difference in the results derived from the two principles lies ...

  20. Ion exchange : principles and applications

    International Nuclear Information System (INIS)

    Bank, Nader; Majumdar, A.S.

    1975-01-01

    An attempt is made to provide a brief state-of-the-art review of the basic principles underlying the unit operation of ion exchange and its numerous and diverse commercial applications. A selective bibliography is provided for the benefit of the reader interested in pursuing any specific aspect of ion exchange. (author)

  1. ACCOUNTING PRINCIPLES: EVOLUTION, CONTENT, CONSEQUENCES

    Directory of Open Access Journals (Sweden)

    Liliana LAZARI

    2017-04-01

    Full Text Available Accounting principles are rules that help producers of financial information to recognize, evaluate, classify and present information. At the same time, they are very general rules, which can be implemented in several ways, generating more accounting treatments. Although the foreign literature presents numerous classifications of the principles in terms of the given research, we will continue to deal with the terms that have the value of accounting principles, their evolution in the Republic of Moldova, but also the influence on keeping the accounting and financial reporting. In the research, we used the method of comparison, analysis, deduction, but also the historical method. The results of the research on accounting principles will contribute to the development of their applicability both for those studying and researching the field of accounting, as well as for those who apply in practice the keeping of accounting in all stages of work: elaboration of accounting policies, recognition, evaluation and accounting for economic transactions and preparing the financial statements of the entity.

  2. Basic safety principles: Lessons learned

    International Nuclear Information System (INIS)

    Erp, J.B. van

    1997-01-01

    The presentation reviews the following issues: basic safety principles and lessons learned; some conclusions from the Kemeny report on the accident at TMI; some recommendations from the Kemeny report on the accident at TMI; conclusions and recommendations from the Rogovin report on the accident on TMI; instrumentation deficiencies (from Rogovin report)

  3. On the Dirichlet's Box Principle

    Science.gov (United States)

    Poon, Kin-Keung; Shiu, Wai-Chee

    2008-01-01

    In this note, we will focus on several applications on the Dirichlet's box principle in Discrete Mathematics lesson and number theory lesson. In addition, the main result is an innovative game on a triangular board developed by the authors. The game has been used in teaching and learning mathematics in Discrete Mathematics and some high schools in…

  4. The Oscillator Principle of Nature

    DEFF Research Database (Denmark)

    Lindberg, Erik

    2012-01-01

    Oscillators are found on all levels in Nature. The general oscillator concept is defined and investigated. Oscillators may synchronize into fractal patterns. Apparently oscillators are the basic principle in Nature. The concepts of zero and infinite are discussed. Electronic manmade oscillators...

  5. Curriculum structure: principles and strategy

    NARCIS (Netherlands)

    Oliver, R.; Kersten, H.; Vinkka-Puhakka, H.; Alpaslan, G.; Bearn, D.; Cema, I.; Delap, E.; Dummer, P.; Goulet, J.P.; Gugushe, T.; Jeniati, E.; Jerolimov, V.; Kotsanos, N.; Krifka, S.; Levy, G.; Neway, M.; Ogawa, T.; Saag, M.; Sidlauskas, A.; Skaleric, U.; Vervoorn, M.; White, D.

    2008-01-01

    This report provides general guidelines for the structure of a curriculum, followed by specific advice on the principles of learning and teaching, the process of restructuring and change leadership and management. It provides examples of several educational philosophies, including vertical and

  6. GM Food. Fundamental safety principles

    Directory of Open Access Journals (Sweden)

    Lorena GALLARDO

    2017-08-01

    Full Text Available This paper aims to provide a concise exposition of some of the most basic legal principles linked to the process of evaluation of genetically modified food safety, revealing their most salient features and also highlighting the deficiencies that some of them bring along in their application to the products under study.

  7. IFA proof of principle experiments

    International Nuclear Information System (INIS)

    Olson, C.L.

    1979-01-01

    IFA proof of principle experiments is discussed. Controlled beam front motion experiments are reported, which demonstrate that accurate IFA programming of the motion of the potential well at the head of an IREB has been achieved. The status of IFA ion experiments is also discussed

  8. Comments on field equivalence principles

    DEFF Research Database (Denmark)

    Appel-Hansen, Jørgen

    1987-01-01

    It is pointed Out that often-used arguments based on a short-circuit concept in presentations of field equivalence principles are not correct. An alternative presentation based on the uniqueness theorem is given. It does not contradict the results obtained by using the short-circuit concept...

  9. Design Principles for Hybrid Ventilation

    DEFF Research Database (Denmark)

    Heiselberg, Per

    For many years mechanical and natural ventilation systems have developed separately. Naturally, the next step in this development is the development of ventilation concepts that utilize and combine the best features from each system to create a new type of ventilation system -Hybrid Ventilation. ....... The hybrid ventilation concepts, design challenges and - principles are discussed and illustrated by four building examples....

  10. Structuring Principles for the Designer

    DEFF Research Database (Denmark)

    Miller, Thomas Dedenroth; Pedersen, Per Erik Elgård

    1998-01-01

    This paper suggests a list of structuring principles that support the designer in making alternative concepts for product architectures. Different architectures may support different points of diversification in the product life-cycle. The aim is to balance reuse of resources and reduction...

  11. Principles of modern radar systems

    CERN Document Server

    Carpentier, Michel H

    1988-01-01

    Introduction to random functions ; signal and noise : the ideal receiver ; performance of radar systems equipped with ideal receivers ; analysis of the operating principles of some types of radar ; behavior of real targets, fluctuation of targets ; angle measurement using radar ; data processing of radar information, radar coverage ; applications to electronic scanning antennas to radar ; introduction to Hilbert spaces.

  12. An extension of Babinet's principle

    International Nuclear Information System (INIS)

    da Silveira, R.

    1990-07-01

    It is shown that the diffraction pattern produced by any of two complementary screens and the one produced by a slit having the shape of their boundary, oscillates in opposite phase. This extension of Babinet's principle is illustrated with examples from nuclear scattering and classical optics

  13. PRINCIPLES OF CONTENT FORMATION EDUCATIONAL ELECTRONIC RESOURCE

    Directory of Open Access Journals (Sweden)

    О Ю Заславская

    2017-12-01

    Full Text Available The article considers modern possibilities of information and communication technologies for the design of electronic educational resources. The conceptual basis of the open educational multimedia system is based on the modular architecture of the electronic educational resource. The content of the electronic training module can be implemented in several versions of the modules: obtaining information, practical exercises, control. The regularities in the teaching process in modern pedagogical theory are considered: general and specific, and the principles for the formation of the content of instruction at different levels are defined, based on the formulated regularities. On the basis of the analysis, the principles of the formation of the electronic educational resource are determined, taking into account the general and didactic patterns of teaching.As principles of the formation of educational material for obtaining information for the electronic educational resource, the article considers: the principle of methodological orientation, the principle of general scientific orientation, the principle of systemic nature, the principle of fundamentalization, the principle of accounting intersubject communications, the principle of minimization. The principles of the formation of the electronic training module of practical studies in the article include: the principle of systematic and dose based consistency, the principle of rational use of study time, the principle of accessibility. The principles of the formation of the module for monitoring the electronic educational resource can be: the principle of the operationalization of goals, the principle of unified identification diagnosis.

  14. 48 CFR 49.113 - Cost principles.

    Science.gov (United States)

    2010-10-01

    ... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Cost principles. 49.113 Section 49.113 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION CONTRACT MANAGEMENT TERMINATION OF CONTRACTS General Principles 49.113 Cost principles. The cost principles and procedures in the...

  15. 32 CFR 203.6 - Cost principles.

    Science.gov (United States)

    2010-07-01

    ... 32 National Defense 2 2010-07-01 2010-07-01 false Cost principles. 203.6 Section 203.6 National... Cost principles. (a) Non-profit contractors must comply with the cost principles in OMB Circular A-122...) For-profit contractors and subcontractors must comply with the cost principles in the FAR (48 CFR part...

  16. 32 CFR 776.19 - Principles.

    Science.gov (United States)

    2010-07-01

    ... 32 National Defense 5 2010-07-01 2010-07-01 false Principles. 776.19 Section 776.19 National... Professional Conduct § 776.19 Principles. The Rules of this subpart are based on the following principles... exists, this subpart should be interpreted consistent with these general principles. (a) Covered...

  17. Landauer's principle and the conservation of information

    International Nuclear Information System (INIS)

    Daffertshofer, A.; Plastino, A.R.

    2005-01-01

    Erasure of information requires the dissipation of a minimal amount of energy as being formulated in Landauer's principle. This profound concept in information processing has recently been derived by use of basic dynamical principles of statistical mechanics. We present an alternative derivation of Landauer's principle based on dynamical principles and certain properties of the Shannon-Gibbs-Boltzmann entropy, in particular (sub-)additivity

  18. 7 CFR 3015.111 - Cost principles.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 15 2010-01-01 2010-01-01 false Cost principles. 3015.111 Section 3015.111... § 3015.111 Cost principles. (a) The cost principles prescribed by subpart T of this part require prior... approvals required by the cost principles are in § 3015.196. Procedures for prior approvals required by this...

  19. 36 CFR 219.2 - Principles.

    Science.gov (United States)

    2010-07-01

    ... 36 Parks, Forests, and Public Property 2 2010-07-01 2010-07-01 false Principles. 219.2 Section 219... Forest System Land and Resource Management Planning Purpose and Principles § 219.2 Principles. The planning regulations in this subpart are based on the following principles: (a) The first priority for...

  20. The Principle of Energetic Consistency

    Science.gov (United States)

    Cohn, Stephen E.

    2009-01-01

    A basic result in estimation theory is that the minimum variance estimate of the dynamical state, given the observations, is the conditional mean estimate. This result holds independently of the specifics of any dynamical or observation nonlinearity or stochasticity, requiring only that the probability density function of the state, conditioned on the observations, has two moments. For nonlinear dynamics that conserve a total energy, this general result implies the principle of energetic consistency: if the dynamical variables are taken to be the natural energy variables, then the sum of the total energy of the conditional mean and the trace of the conditional covariance matrix (the total variance) is constant between observations. Ensemble Kalman filtering methods are designed to approximate the evolution of the conditional mean and covariance matrix. For them the principle of energetic consistency holds independently of ensemble size, even with covariance localization. However, full Kalman filter experiments with advection dynamics have shown that a small amount of numerical dissipation can cause a large, state-dependent loss of total variance, to the detriment of filter performance. The principle of energetic consistency offers a simple way to test whether this spurious loss of variance limits ensemble filter performance in full-blown applications. The classical second-moment closure (third-moment discard) equations also satisfy the principle of energetic consistency, independently of the rank of the conditional covariance matrix. Low-rank approximation of these equations offers an energetically consistent, computationally viable alternative to ensemble filtering. Current formulations of long-window, weak-constraint, four-dimensional variational methods are designed to approximate the conditional mode rather than the conditional mean. Thus they neglect the nonlinear bias term in the second-moment closure equation for the conditional mean. The principle of

  1. Molecular Diagnostics

    OpenAIRE

    Choe, Hyonmin; Deirmengian, Carl A.; Hickok, Noreen J.; Morrison, Tiffany N.; Tuan, Rocky S.

    2015-01-01

    Orthopaedic infections are complex conditions that require immediate diagnosis and accurate identification of the causative organisms to facilitate appropriate management. Conventional methodologies for diagnosis of these infections sometimes lack accuracy or sufficient rapidity. Current molecular diagnostics are an emerging area of bench-to-bedside research in orthopaedic infections. Examples of promising molecular diagnostics include measurement of a specific biomarker in the synovial fluid...

  2. Molecular genetics

    International Nuclear Information System (INIS)

    Parkinson, D.R.; Krontiris, T.G.

    1986-01-01

    In this chapter the authors review new findings concerning the molecular genetics of malignant melanoma in the context of other information obtained from clinical, epidemiologic, and cytogenetic studies in this malignancy. These new molecular approaches promise to provide a more complete understanding of the mechanisms involved in the development of melanoma, thereby suggesting new methods for its treatment and prevention

  3. Molecular Modeling

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 5. Molecular Modeling: A Powerful Tool for Drug Design and Molecular Docking. Rama Rao Nadendla. General Article Volume 9 Issue 5 May 2004 pp 51-60. Fulltext. Click here to view fulltext PDF. Permanent link:

  4. How Many Principles for Public Health Ethics?

    OpenAIRE

    Coughlin, Steven S.

    2008-01-01

    General moral (ethical) principles play a prominent role in certain methods of moral reasoning and ethical decision-making in bioethics and public health. Examples include the principles of respect for autonomy, beneficence, nonmaleficence, and justice. Some accounts of ethics in public health have pointed to additional principles related to social and environmental concerns, such as the precautionary principle and principles of solidarity or social cohesion. This article provides an overview...

  5. Molecular communications and nanonetworks from nature to practical systems

    CERN Document Server

    Atakan, Barış

    2014-01-01

    In this book, the concepts of molecular communications and nanonetworks are introduced. Throughout the book, the existing molecular communication paradigms are categorized into two main groups. The first group includes the Passive Molecular Communication (PMC) paradigms in which molecules freely diffuse to transfer information from a transmitter to a receiver. The second group includes the Active Molecular Communication (AMC) paradigms in which molecules are carried or guided by some mediators such as molecular motors, gap junction channels and bacteria. In the book, after briefly discussing why molecular communication is needed for the sophisticated nano and biotechnology applications, the existing molecular communication systems are first presented. Then, the principles of diffusion phenomena and molecular reception with absorbers and the ligand-receptor binding mechanism are introduced. Based on these principles, the communication theories and techniques are given for the PMC. Then, the physical dynamics o...

  6. Controlling proteins through molecular springs.

    Science.gov (United States)

    Zocchi, Giovanni

    2009-01-01

    We argue that the mechanical control of proteins-the notion of controlling chemical reactions and processes by mechanics-is conceptually interesting. We give a brief review of the main accomplishments so far, leading to our present approach of using DNA molecular springs to exert controlled stresses on proteins. Our focus is on the physical principles that underlie both artificial mechanochemical devices and natural mechanisms of allostery.

  7. Industrial instrumentation principles and design

    CERN Document Server

    Padmanabhan, Tattamangalam R

    2000-01-01

    Pneumatic, hydraulic and allied instrumentation schemes have given way to electronic schemes in recent years thanks to the rapid strides in electronics and allied areas. Principles, design and applications of such state-of-the-art instrumentation schemes form the subject matter of this book. Through representative examples, the basic building blocks of instrumentation schemes are identified and each of these building blocks discussed in terms of its design and interface characteristics. The common generic schemes synthesized with such building blocks are dealt with subsequently. This forms the scope of Part I. The focus in Part II is on application. Displacement and allied instrumentation, force and allied instrumentation and process instrumentation in terms of temperature, flow, pressure level and other common process variables are dealt with separately and exhaustively. Despite the diversity in the sensor principles and characteristics and the variety in the applications and their environments, it is possib...

  8. Nonlinear optics principles and applications

    CERN Document Server

    Li, Chunfei

    2017-01-01

    This book reflects the latest advances in nonlinear optics. Besides the simple, strict mathematical deduction, it also discusses the experimental verification and possible future applications, such as the all-optical switches. It consistently uses the practical unit system throughout. It employs simple physical images, such as "light waves" and "photons" to systematically explain the main principles of nonlinear optical effects. It uses the first-order nonlinear wave equation in frequency domain under the condition of “slowly varying amplitude approximation" and the classical model of the interaction between the light and electric dipole. At the same time, it also uses the rate equations based on the energy-level transition of particle systems excited by photons and the energy and momentum conservation principles to explain the nonlinear optical phenomenon. The book is intended for researchers, engineers and graduate students in the field of the optics, optoelectronics, fiber communication, information tech...

  9. Track formation. Principles and applications

    International Nuclear Information System (INIS)

    Monnin, M.

    1978-01-01

    The principles and technical aspects of track formation in insulating solids are first described. The characteristics of dialectic track detection are discussed from the technical point of view: the nature of the detectors, the chemical treatment, the sensitivity and the environmental conditions of use. The applications are reviewed. The principle of each type of applied research is described and then the applications are listed. When used as a detector, nuclear tracks can provide valuable information in a number of fields: element content determination and wrapping, imaging, radiation dosimetry, environmental studies, technological uses and miscellaneous other applications. The track-formation process can also be used for making well-defined holes; this method allows other applications which are also described. Finally, some possible future applications are mentioned. (author)

  10. On a generalized bootstrap principle

    International Nuclear Information System (INIS)

    Corrigan, E.; Sasaki, R.; Dorey, P.E.

    1993-01-01

    The S-matrices for non-simply-laced affine Toda field theories are considered in the context of a generalized bootstrap principle. The S-matrices, and in particular their poles, depend on a parameter whose range lies between the Coxeter numbers of dual pairs of the corresponding non-simply-laced algebras. It is proposed that only odd order poles in the physical strip with positive coefficients throughout this range should participate in the bootstrap. All other singularities have an explanation in principle in terms of a generalized Coleman-Thun mechanism. Besides the S-matrices introduced by Delius, Grisaru and Zanon, the missing case (F 4 (1) , e 6 (2) ), is also considered and provides many interesting examples of pole generation. (author)

  11. Fundamental safety principles. Safety fundamentals

    International Nuclear Information System (INIS)

    2006-01-01

    This publication states the fundamental safety objective and ten associated safety principles, and briefly describes their intent and purpose. The fundamental safety objective - to protect people and the environment from harmful effects of ionizing radiation - applies to all circumstances that give rise to radiation risks. The safety principles are applicable, as relevant, throughout the entire lifetime of all facilities and activities - existing and new - utilized for peaceful purposes, and to protective actions to reduce existing radiation risks. They provide the basis for requirements and measures for the protection of people and the environment against radiation risks and for the safety of facilities and activities that give rise to radiation risks, including, in particular, nuclear installations and uses of radiation and radioactive sources, the transport of radioactive material and the management of radioactive waste

  12. Fundamental safety principles. Safety fundamentals

    International Nuclear Information System (INIS)

    2007-01-01

    This publication states the fundamental safety objective and ten associated safety principles, and briefly describes their intent and purpose. The fundamental safety objective - to protect people and the environment from harmful effects of ionizing radiation - applies to all circumstances that give rise to radiation risks. The safety principles are applicable, as relevant, throughout the entire lifetime of all facilities and activities - existing and new - utilized for peaceful purposes, and to protective actions to reduce existing radiation risks. They provide the basis for requirements and measures for the protection of people and the environment against radiation risks and for the safety of facilities and activities that give rise to radiation risks, including, in particular, nuclear installations and uses of radiation and radioactive sources, the transport of radioactive material and the management of radioactive waste

  13. Principles for system level electrochemistry

    Science.gov (United States)

    Thaller, L. H.

    1986-01-01

    The higher power and higher voltage levels anticipated for future space missions have required a careful review of the techniques currently in use to preclude battery problems that are related to the dispersion characteristics of the individual cells. Not only are the out-of-balance problems accentuated in these larger systems, but the thermal management considerations also require a greater degree of accurate design. Newer concepts which employ active cooling techniques are being developed which permit higher rates of discharge and tighter packing densities for the electrochemical components. This paper will put forward six semi-independent principles relating to battery systems. These principles will progressively address cell, battery and finally system related aspects of large electrochemical storage systems.

  14. Principles of synchronous digital hierarchy

    CERN Document Server

    Jain, Rajesh Kumar

    2012-01-01

    The book presents the current standards of digital multiplexing, called synchronous digital hierarchy, including analog multiplexing technologies. It is aimed at telecommunication professionals who want to develop an understanding of digital multiplexing and synchronous digital hierarchy in particular and the functioning of practical telecommunication systems in general. The text includes all relevant fundamentals and provides a handy reference for problem solving or defining operations and maintenance strategies. The author covers digital conversion and TDM principles, line coding and digital

  15. Fourier transforms principles and applications

    CERN Document Server

    Hansen, Eric W

    2014-01-01

    Fourier Transforms: Principles and Applications explains transform methods and their applications to electrical systems from circuits, antennas, and signal processors-ably guiding readers from vector space concepts through the Discrete Fourier Transform (DFT), Fourier series, and Fourier transform to other related transform methods.  Featuring chapter end summaries of key results, over two hundred examples and four hundred homework problems, and a Solutions Manual this book is perfect for graduate students in signal processing and communications as well as practicing engineers.

  16. Graphics and visualization principles & algorithms

    CERN Document Server

    Theoharis, T; Platis, Nikolaos; Patrikalakis, Nicholas M

    2008-01-01

    Computer and engineering collections strong in applied graphics and analysis of visual data via computer will find Graphics & Visualization: Principles and Algorithms makes an excellent classroom text as well as supplemental reading. It integrates coverage of computer graphics and other visualization topics, from shadow geneeration and particle tracing to spatial subdivision and vector data visualization, and it provides a thorough review of literature from multiple experts, making for a comprehensive review essential to any advanced computer study.-California Bookw

  17. Principles of digital image synthesis

    CERN Document Server

    Glassner, Andrew S

    1995-01-01

    Image synthesis, or rendering, is a field of transformation: it changesgeometry and physics into meaningful images. Because the most popularalgorithms frequently change, it is increasingly important for researchersand implementors to have a basic understanding of the principles of imagesynthesis. Focusing on theory, Andrew Glassner provides a comprehensiveexplanation of the three core fields of study that come together to formdigital image synthesis: the human visual system, digital signalprocessing, and the interaction of matter and light. Assuming no more thana basic background in calculus,

  18. Fractional variational principles in action

    Energy Technology Data Exchange (ETDEWEB)

    Baleanu, Dumitru [Department of Mathematics and Computer Science, Faculty of Art and Sciences, Cankaya University, 06530 Ankara (Turkey); Institute of Space Sciences, PO Box MG-23, R 76900, Magurele-Bucharest (Romania)], E-mail: dumitru@cankaya.edu.tr

    2009-10-15

    The fractional calculus has gained considerable importance in various fields of science and engineering, especially during the last few decades. An open issue in this emerging field is represented by the fractional variational principles area. Therefore, the fractional Euler-Lagrange and Hamilton equations started to be examined intensely during the last decade. In this paper, we review some new trends in this field and we discuss some of their potential applications.

  19. Basic Principles of Wastewater Treatment

    OpenAIRE

    Von Sperling, Marcos

    2007-01-01

    "Basic Principles of Wastewater Treatment is the second volume in the series Biological Wastewater Treatment, and focusses on the unit operations and processes associated with biological wastewater treatment. The major topics covered are: microbiology and ecology of wastewater treatment reaction kinetics and reactor hydraulics conversion of organic and inorganic matter sedimentation aeration The theory presented in this volume forms the basis upon which the other books...

  20. Nonlinear Optics: Principles and Applications

    DEFF Research Database (Denmark)

    Rottwitt, Karsten; Tidemand-Lichtenberg, Peter

    of applications, Nonlinear Optics: Principles and Applications effectively bridges physics and mathematics with relevant applied material for real-world use. The book progresses naturally from fundamental aspects to illustrative examples, and presents a strong theoretical foundation that equips the reader...... and matter, this text focuses on the physical understanding of nonlinear optics, and explores optical material response functions in the time and frequency domain....

  1. Positron emission tomography. Basic principles

    International Nuclear Information System (INIS)

    Rodriguez, Jose Luis; Massardo, Teresa; Gonzalez, Patricio

    2001-01-01

    The basic principles of positron emission tomography (PET) technique are reviewed. lt allows to obtain functional images from gamma rays produced by annihilation of a positron, a positive beta particle. This paper analyzes positron emitters production in a cyclotron, its general mechanisms, and the various detection systems. The most important clinical applications are also mentioned, related to oncological uses of fluor-l8-deoxyglucose

  2. Principle and use of dosemeters

    International Nuclear Information System (INIS)

    Genet, S.; Ribaud, I.

    1997-01-01

    The institute of nuclear physics of Orsay is accepted by the Ministry of Labour to insure the surveillance of workers individual external exposure against the danger of ionizing radiations and to execute monitoring of radiation protection. The dosemeters studied in this report are the photographic film dosemeters ( for x rays, gamma rays and beta - rays), the trace detectors (fast neutrons) and the radio thermo luminescent dosemeters. For each type, the principle and how to use it are given. (N.C.)

  3. Antinociceptive principle from Curcuma aeruginosa

    OpenAIRE

    Hossain, Chowdhury Faiz; Al-Amin, Mohammad; Sayem, Abu Sadat Md.; Siragee, Ismail Hossain; Tunan, Asif Mahmud; Hassan, Fahima; Kabir, Md. Mohiuddin; Sultana, Gazi Nurun Nahar

    2015-01-01

    Background The rhizome of Curcuma aeruginosa Roxb (Zingiberaceae) has been used as a traditional folk medicine for the treatment of rheumatic disorders in Bangladesh. The aim of the current study was the bioassay-guided isolation and purification of an antinociceptive principle from the methanol extract of C. aeruginosa rhizomes. Methods The antinociceptive activity was determined using acetic acid induced writhing and formalin induced licking in the Swiss albino mice to investigate central a...

  4. Flawed Applications of Bernoulli's Principle

    Science.gov (United States)

    Koumaras, Panagiotis; Primerakis, Georgios

    2018-04-01

    One of the most popular demonstration experiments pertaining to Bernoulli's principle is the production of a water spray by using a vertical plastic straw immersed in a glass of water and a horizontal straw to blow air towards the top edge of the vertical one. A more general version of this phenomenon, appearing also in school physics problems, is the determination of the rise of the water level h in the straw (see Fig. 1).

  5. Principles of nuclear radiation detection

    International Nuclear Information System (INIS)

    Eichholz, G.G.; Poston, J.W.

    1985-01-01

    This book covers the transistorization of equipment and provides an introduction into practice of semiconductor and thermoluminescent detectors. It discusses the principles of radiation detectors most widely used in nuclear technology, medical practice and radiation protection. It stresses the alternative detectors available and discusses practical considerations in choosing and setting up detector systems for actual use. Traditional materials, including semiconductors, TLD's and modern data handling facilities are covered

  6. Enzymes: principles and biotechnological applications

    Science.gov (United States)

    Robinson, Peter K.

    2015-01-01

    Enzymes are biological catalysts (also known as biocatalysts) that speed up biochemical reactions in living organisms, and which can be extracted from cells and then used to catalyse a wide range of commercially important processes. This chapter covers the basic principles of enzymology, such as classification, structure, kinetics and inhibition, and also provides an overview of industrial applications. In addition, techniques for the purification of enzymes are discussed. PMID:26504249

  7. PRINCIPLES AND PROCEDURES ON FISCAL

    Directory of Open Access Journals (Sweden)

    Morar Ioan Dan

    2011-07-01

    Full Text Available Fiscal science advertise in most analytical situations, while the principles reiterated by specialists in the field in various specialized works The two components of taxation, the tax system relating to the theoretical and the practical procedures relating to tax are marked by frequent references and invocations of the underlying principles to tax. This paper attempts a return on equity fiscal general vision as a principle often invoked and used to justify tax policies, but so often violated the laws fiscality . Also want to emphasize the importance of devising procedures to ensure fiscal equitable treatment of taxpayers. Specific approach of this paper is based on the notion that tax equity is based on equality before tax and social policies of the executive that would be more effective than using the other tax instruments. I want to emphasize that if the scientific approach to justify the unequal treatment of the tax law is based on the various social problems of the taxpayers, then deviates from the issue of tax fairness justification explaining the need to promote social policies usually more attractive to taxpayers. Modern tax techniques are believed to be promoted especially in order to ensure an increasing level of high efficiency at the expense of the taxpayers obligations to ensure equality before the law tax. On the other hand, tax inequities reaction generates multiple recipients from the first budget plan, but finalities unfair measures can not quantify and no timeline for the reaction, usually not known. But while statistics show fluctuations in budgetary revenues and often find in literature reviews and analysis relevant to a connection between changes in government policies, budget execution and outcome. The effects of inequality on tax on tax procedures and budgetary revenues are difficult to quantify and is among others to this work. Providing tax equity without combining it with the principles of discrimination and neutrality

  8. Molecular geometry

    CERN Document Server

    Rodger, Alison

    1995-01-01

    Molecular Geometry discusses topics relevant to the arrangement of atoms. The book is comprised of seven chapters that tackle several areas of molecular geometry. Chapter 1 reviews the definition and determination of molecular geometry, while Chapter 2 discusses the unified view of stereochemistry and stereochemical changes. Chapter 3 covers the geometry of molecules of second row atoms, and Chapter 4 deals with the main group elements beyond the second row. The book also talks about the complexes of transition metals and f-block elements, and then covers the organometallic compounds and trans

  9. Principle of Parsimony, Fake Science, and Scales

    Science.gov (United States)

    Yeh, T. C. J.; Wan, L.; Wang, X. S.

    2017-12-01

    Considering difficulties in predicting exact motions of water molecules, and the scale of our interests (bulk behaviors of many molecules), Fick's law (diffusion concept) has been created to predict solute diffusion process in space and time. G.I. Taylor (1921) demonstrated that random motion of the molecules reach the Fickian regime in less a second if our sampling scale is large enough to reach ergodic condition. Fick's law is widely accepted for describing molecular diffusion as such. This fits the definition of the parsimony principle at the scale of our concern. Similarly, advection-dispersion or convection-dispersion equation (ADE or CDE) has been found quite satisfactory for analysis of concentration breakthroughs of solute transport in uniformly packed soil columns. This is attributed to the solute is often released over the entire cross-section of the column, which has sampled many pore-scale heterogeneities and met the ergodicity assumption. Further, the uniformly packed column contains a large number of stationary pore-size heterogeneity. The solute thus reaches the Fickian regime after traveling a short distance along the column. Moreover, breakthrough curves are concentrations integrated over the column cross-section (the scale of our interest), and they meet the ergodicity assumption embedded in the ADE and CDE. To the contrary, scales of heterogeneity in most groundwater pollution problems evolve as contaminants travel. They are much larger than the scale of our observations and our interests so that the ergodic and the Fickian conditions are difficult. Upscaling the Fick's law for solution dispersion, and deriving universal rules of the dispersion to the field- or basin-scale pollution migrations are merely misuse of the parsimony principle and lead to a fake science ( i.e., the development of theories for predicting processes that can not be observed.) The appropriate principle of parsimony for these situations dictates mapping of large

  10. Cognitive Principles in Metonymic Headlines

    Directory of Open Access Journals (Sweden)

    Elena S. Milkevich

    2017-06-01

    Full Text Available The article focuses on metonymy as a linguistic device. Traditionally metonymy is considered within the domain of stylistics. However, methods of cognitive linguistics help to penetrate into the essence of language phenomena and explain their nature as part f more general process of human cognition. Cognitive linguistics puts forward the hypothesis that the use of metonymy is governed by cognitive principles. They are based on our experience, perception and culture. The article presents a study of metonymy in political headlines and analyses the application of cognitive principles to metonymy. We analyse the cases of metonymy presented by proper nouns geographical names such as names of countries, capital, continents. We come to the conclusion that the concept «COUNTRY» is the metonymic vehicle in three types of models: most frequent types of metonymy are: «COUNTRY FOR ITS GOVERNMENT», «COUNTRY FOR EVENT» and «COUNTRY FOR ACTION». The concept «COUNTRY» can also be the target in metonymy types «CAPITAL FOR COUNTRY» and «CONTINENT FOR COUNTRIES». The leading cognitive principles in such types of metonymic relationships are: based on human experience «CONCRETE OVER ABSTRACT», «INERACTIONAL OVER NON-INTERACTIONAL»; based on perceptual selectivity «DOMINANT OVER LESS DOMINANT», «MORE OVER LESS»; based on cultural preference «CENTRAL OVER PERIPHERAL», «MORE IMPORTANT OVER LESS IMPORTANT».

  11. The balance principle in scientific research.

    Science.gov (United States)

    Hu, Liang-ping; Bao, Xiao-lei; Wang, Qi

    2012-05-01

    The principles of balance, randomization, control and repetition, which are closely related, constitute the four principles of scientific research. The balance principle is the kernel of the four principles which runs through the other three. However, in scientific research, the balance principle is always overlooked. If the balance principle is not well performed, the research conclusion is easy to be denied, which may lead to the failure of the whole research. Therefore, it is essential to have a good command of the balance principle in scientific research. This article stresses the definition and function of the balance principle, the strategies and detailed measures to improve balance in scientific research, and the analysis of the common mistakes involving the use of the balance principle in scientific research.

  12. Molecular Electronics

    DEFF Research Database (Denmark)

    Jennum, Karsten Stein

    This thesis includes the synthesis and characterisation of organic compounds designed for molecular electronics. The synthesised organic molecules are mainly based on two motifs, the obigo(phenyleneethynylenes) (OPE)s and tetrathiafulvalene (TTF) as shown below. These two scaffolds (OPE and TTF......) are chemically merged together to form cruciform-like structures that are an essential part of the thesis. The cruciform molecules were subjected to molecular conductance measurements to explore their capability towards single-crystal field-effect transistors (Part 1), molecular wires, and single electron......, however, was obtained by a study of a single molecular transistor. The investigated OPE5-TTF compound was captured in a three-terminal experiment, whereby manipulation of the molecule’s electronic spin was possible in different charge states. Thus, we demonstrated how the cruciform molecules could...

  13. Molecular sciences

    International Nuclear Information System (INIS)

    Anon.

    1975-01-01

    The research in molecular sciences summarized includes photochemistry, radiation chemistry, geophysics, electromechanics, heavy-element oxidizers , heavy element chemistry collisions, atoms, organic solids. A list of publications is included

  14. European and Czech principles of contract law

    OpenAIRE

    Horáková, Monika

    2008-01-01

    8 Summary European and Czech Principles of Contract Law This thesis is focused on principles of contract law. In the first instance, it explains the theoretical conception of principles of law and adverts to their status in the Czech legal system. The second Chapter of the thesis dissertates about basic principles of the Czech private law starting with the principle of freedom of contract, ends with the principles of good faith and fair dealing. The main part of the thesis deals with the Euro...

  15. New concepts for molecular magnets

    Science.gov (United States)

    Pilawa, Bernd

    1999-03-01

    Miller and Epstein (1994) define molecular magnets as magnetic materials which are prepared by the low-temperature methods of the preparative chemistry. This definition includes molecular crystals of neutral radicals, radical salts and charge transfer complexes as well as metal complexes and polymers with unpaired spins (Dormann 1995). The challenge of molecular magnets consists in tailoring magnetic properties by specific modifications of the molecular units. The combination of magnetism with mechanical or electrical properties of molecular compounds promise materials of high technical interest (Gatteschi 1994a and 1994b, Möhwald 1996) and both the chemical synthesis of new molecular materials with magnetic properties as well as the physical investigation and explanation of these properties is important, in order to achieve any progress. This work deals with the physical characterization of the magnetic properties of molecular materials. It is organized as follows. In the first part molecular crystals of neutral radicals are studied. After briefly discussing the general magnetic properties of these materials and after an overview over the physical principles of exchange interaction between organic radicals I focus on the interplay between the crystallographic structure and the magnetic properties of various derivatives of the verdazyl and nitronyl nitroxide radicals. The magnetic properties of metal complexes are the subject of the second part. After an overview over the experimental and theoretical tools which are used for the investigation of the magnetic properties I shortly discuss the exchange coupling of transition metal ions and the magnetic properties of complexes of two and three metal ions. Special emphasis is given to spin cluster compounds. Spin cluster denote complexes of many magnetic ions. They are attractive as building blocks of molecular magnets as well as magnetic model compounds for the study of spin frustration, molecular super

  16. Use of Modular Approach to Obtain Molecular Glasses for Photonics: Triphenyl Moieties

    OpenAIRE

    Traskovskis, K; Kokars, V; Tokmakovs, A; Mihailovs, I; Rutkis, M

    2012-01-01

    Small molecular weight amorphous phase forming materials is a new emerging class of electro optical materials. While general principles linking molecular structure and material thermal and amorphous phase stability characteristics remain unresolved, molecular glasses have several considerable advantages such as relatively simple synthesis and purification, increased chromophore density and well defined structure. A wide spread strategy for obtaining molecular compounds capable of forming stab...

  17. Design principles and developmental mechanisms underlying retinal mosaics.

    Science.gov (United States)

    Reese, Benjamin E; Keeley, Patrick W

    2015-08-01

    Most structures within the central nervous system (CNS) are composed of different types of neuron that vary in both number and morphology, but relatively little is known about the interplay between these two features, i.e. about the population dynamics of a given cell type. How such arrays of neurons are distributed within a structure, and how they differentiate their dendrites relative to each other, are issues that have recently drawn attention in the invertebrate nervous system, where the genetic and molecular underpinnings of these organizing principles are being revealed in exquisite detail. The retina is one of the few locations where these principles have been extensively studied in the vertebrate CNS, indeed, where the design principles of 'mosaic regularity' and 'uniformity of coverage' were first explicitly defined, quantified, and related to each other. Recent studies have revealed a number of genes that influence the formation of these histotypical features in the retina, including homologues of those invertebrate genes, although close inspection reveals that they do not always mediate comparable developmental processes nor elucidate fundamental design principles. The present review considers just how pervasive these features of 'mosaic regularity' and 'uniform dendritic coverage' are within the mammalian retina, discussing the means by which such features can be assessed in the mature and developing nervous system and examining the limitations associated with those assessments. We then address the extent to which these two design principles co-exist within different populations of neurons, and how they are achieved during development. Finally, we consider the neural phenotypes obtained in mutant nervous systems, to address whether a prospective gene of interest underlies those very design principles. © 2014 The Authors. Biological Reviews © 2014 Cambridge Philosophical Society.

  18. Nuclear magnetic resonance (NMR): principles and applications

    International Nuclear Information System (INIS)

    Quibilan, E.I.

    The basis for the phenomenon of nuclear magnetic resonance (NMR) is the ability of certain nuclei possessing both intrinsic angular momentum or ''spin'' I and magnetic moment to absorb electromagnetic energy in the radio frequency range. In principle, there are approximately 200 nuclei which may be investigated using the NMR technique. The NMR spectrum consists of intensity peaks along an axis calibrated in terms of the steady magnetic field or the frequency of the radiofrequency electromagnetic radiation. Analysis of the number, spacing, position and intensity of the lines in an NMR spectrum consists of intensity peaks along an axis calibrated in terms of the steady magnetic field or the frequency of the radiofrequency electromagnetic radiation. Analysis of the number, spacing, position and intensity of the lines in an NMR spectrum provides a variety of qualitative and quantitative analytical applications. The most obvious applications consist of the measurements of nuclear properties, such as spin number and nuclear magnetic moment. In liquids, the fine structure of resonance spectra provides a tool for chemical identification and molecular structure analysis. Other applications include the measurements of self-diffusion coefficients, magnetic fields and field homogeneity, inter-nuclear distances, and, in some cases, the water content of biological materials. (author)

  19. Principles of gene microarray data analysis.

    Science.gov (United States)

    Mocellin, Simone; Rossi, Carlo Riccardo

    2007-01-01

    The development of several gene expression profiling methods, such as comparative genomic hybridization (CGH), differential display, serial analysis of gene expression (SAGE), and gene microarray, together with the sequencing of the human genome, has provided an opportunity to monitor and investigate the complex cascade of molecular events leading to tumor development and progression. The availability of such large amounts of information has shifted the attention of scientists towards a nonreductionist approach to biological phenomena. High throughput technologies can be used to follow changing patterns of gene expression over time. Among them, gene microarray has become prominent because it is easier to use, does not require large-scale DNA sequencing, and allows for the parallel quantification of thousands of genes from multiple samples. Gene microarray technology is rapidly spreading worldwide and has the potential to drastically change the therapeutic approach to patients affected with tumor. Therefore, it is of paramount importance for both researchers and clinicians to know the principles underlying the analysis of the huge amount of data generated with microarray technology.

  20. Principles of protein targeting to the nucleolus.

    Science.gov (United States)

    Martin, Robert M; Ter-Avetisyan, Gohar; Herce, Henry D; Ludwig, Anne K; Lättig-Tünnemann, Gisela; Cardoso, M Cristina

    2015-01-01

    The nucleolus is the hallmark of nuclear compartmentalization and has been shown to exert multiple roles in cellular metabolism besides its main function as the place of rRNA synthesis and assembly of ribosomes. Nucleolar proteins dynamically localize and accumulate in this nuclear compartment relative to the surrounding nucleoplasm. In this study, we have assessed the molecular requirements that are necessary and sufficient for the localization and accumulation of peptides and proteins inside the nucleoli of living cells. The data showed that positively charged peptide entities composed of arginines alone and with an isoelectric point at and above 12.6 are necessary and sufficient for mediating significant nucleolar accumulation. A threshold of 6 arginines is necessary for peptides to accumulate in nucleoli, but already 4 arginines are sufficient when fused within 15 amino acid residues of a nuclear localization signal of a protein. Using a pH sensitive dye, we found that the nucleolar compartment is particularly acidic when compared to the surrounding nucleoplasm and, hence, provides the ideal electrochemical environment to bind poly-arginine containing proteins. In fact, we found that oligo-arginine peptides and GFP fusions bind RNA in vitro. Consistent with RNA being the main binding partner for arginines in the nucleolus, we found that the same principles apply to cells from insects to man, indicating that this mechanism is highly conserved throughout evolution.

  1. Molecular fountain.

    Energy Technology Data Exchange (ETDEWEB)

    Strecker, Kevin E.; Chandler, David W.

    2009-09-01

    A molecular fountain directs slowly moving molecules against gravity to further slow them to translational energies that they can be trapped and studied. If the molecules are initially slow enough they will return some time later to the position from which they were launched. Because this round trip time can be on the order of a second a single molecule can be observed for times sufficient to perform Hz level spectroscopy. The goal of this LDRD proposal was to construct a novel Molecular Fountain apparatus capable of producing dilute samples of molecules at near zero temperatures in well-defined user-selectable, quantum states. The slowly moving molecules used in this research are produced by the previously developed Kinematic Cooling technique, which uses a crossed atomic and molecular beam apparatus to generate single rotational level molecular samples moving slowly in the laboratory reference frame. The Kinematic Cooling technique produces cold molecules from a supersonic molecular beam via single collisions with a supersonic atomic beam. A single collision of an atom with a molecule occurring at the correct energy and relative velocity can cause a small fraction of the molecules to move very slowly vertically against gravity in the laboratory. These slowly moving molecules are captured by an electrostatic hexapole guiding field that both orients and focuses the molecules. The molecules are focused into the ionization region of a time-of-flight mass spectrometer and are ionized by laser radiation. The new molecular fountain apparatus was built utilizing a new design for molecular beam apparatus that has allowed us to miniaturize the apparatus. This new design minimizes the volumes and surface area of the machine allowing smaller pumps to maintain the necessary background pressures needed for these experiments.

  2. Understanding molecular simulation from algorithms to applications

    CERN Document Server

    Frenkel, Daan

    2001-01-01

    Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the ""recipes"" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practic

  3. A superposition principle in quantum logics

    International Nuclear Information System (INIS)

    Pulmannova, S.

    1976-01-01

    A new definition of the superposition principle in quantum logics is given which enables us to define the sectors. It is shown that the superposition principle holds only in the irreducible quantum logics. (orig.) [de

  4. American Evaluation Association Guiding Principles for Evaluators

    Energy Technology Data Exchange (ETDEWEB)

    None

    2009-01-18

    Five principles developed by American Evaluation Associ intended to guide professional practice of evaluators & to inform evaluation clients and the general public about principles they can expect to be upheld by professional evaluators.

  5. Principles of nuclear magnetic resonance imaging

    International Nuclear Information System (INIS)

    Pykett, I.L.; Newhouse, J.H.; Buonanno, F.S.; Brady, T.J.; Goldman, M.R.; Kistler, J.P.; Pohost, G.M.

    1982-01-01

    The physical principles which underlie the phenomenon of nuclear magnetic resonance (NMR) are presented in this primer. The major scanning methods are reviewed, and the principles of technique are discussed. A glossary of NMR terms is included

  6. Progress in classical and quantum variational principles

    International Nuclear Information System (INIS)

    Gray, C G; Karl, G; Novikov, V A

    2004-01-01

    We review the development and practical uses of a generalized Maupertuis least action principle in classical mechanics in which the action is varied under the constraint of fixed mean energy for the trial trajectory. The original Maupertuis (Euler-Lagrange) principle constrains the energy at every point along the trajectory. The generalized Maupertuis principle is equivalent to Hamilton's principle. Reciprocal principles are also derived for both the generalized Maupertuis and the Hamilton principles. The reciprocal Maupertuis principle is the classical limit of Schroedinger's variational principle of wave mechanics and is also very useful to solve practical problems in both classical and semiclassical mechanics, in complete analogy with the quantum Rayleigh-Ritz method. Classical, semiclassical and quantum variational calculations are carried out for a number of systems, and the results are compared. Pedagogical as well as research problems are used as examples, which include nonconservative as well as relativistic systems. '... the most beautiful and important discovery of Mechanics.' Lagrange to Maupertuis (November 1756)

  7. Rotating detectors and Mach's principle

    International Nuclear Information System (INIS)

    Paola, R.D.M. de; Svaiter, N.F.

    2000-08-01

    In this work we consider a quantum version of Newton s bucket experiment in a fl;at spacetime: we take an Unruh-DeWitt detector in interaction with a real massless scalar field. We calculate the detector's excitation rate when it is uniformly rotating around some fixed point and the field is prepared in the Minkowski vacuum and also when the detector is inertial and the field is in the Trocheries-Takeno vacuum state. These results are compared and the relations with Mach's principle are discussed. (author)

  8. Principles of sustainable energy systems

    CERN Document Server

    Kreith, Frank

    2013-01-01

    … ""This is an ideal book for seniors and graduate students interested in learning about the sustainable energy field and its penetration. The authors provide very strong discussion on cost-benefit analysis and ROI calculations for various alternate energy systems in current use. This is a descriptive book with detailed case-based analyses of various systems and engineering applications. The text book provides real-world case studies and related problems pertaining to sustainable energy systems.""--Dr. Kuruvilla John, University of North Texas""The new edition of ""Principles of Sustainable En

  9. Ethnography: principles, practice and potential.

    Science.gov (United States)

    Draper, Jan

    2015-05-06

    Ethnography is a methodology that is gaining popularity in nursing and healthcare research. It is concerned with studying people in their cultural context and how their behaviour, either as individuals or as part of a group, is influenced by this cultural context. Ethnography is a form of social research and has much in common with other forms of qualitative enquiry. While classical ethnography was characteristically concerned with describing 'other' cultures, contemporary ethnography has focused on settings nearer to home. This article outlines some of the underlying principles and practice of ethnography, and its potential for nursing and healthcare practice.

  10. Nanofabrication principles, capabilities and limits

    CERN Document Server

    Cui, Zheng

    2017-01-01

    This second edition of Nanofabrication is one of the most comprehensive introductions on nanofabrication technologies and processes. A practical guide and reference, this book introduces readers to all of the developed technologies that are capable of making structures below 100nm. The principle of each technology is introduced and illustrated with minimum mathematics involved. Also analyzed are the capabilities of each technology in making sub-100nm structures, and the limits of preventing a technology from going further down the dimensional scale. This book provides readers with a toolkit that will help with any of their nanofabrication challenges.

  11. Dye laser principles with applications

    CERN Document Server

    Duarte, Frank J; Liao, Peter F; Kelley, Paul

    1990-01-01

    A tutorial introduction to the field of dye lasers, Dye Laser Principles also serves as an up-to-date overview for those using dye lasers as research and industrial tools. A number of the issues discussed in this book are pertinent not only to dye lasers but also to lasers in general. Most of the chapters in the book contain problem sets that expand on the material covered in the chapter.Key Features* Dye lasers are among the most versatile and successful laser sources currently available in use Offering both pulsed and continuous-wave operation and tunable from the near ultraviole

  12. Monte Carlo principles and applications

    Energy Technology Data Exchange (ETDEWEB)

    Raeside, D E [Oklahoma Univ., Oklahoma City (USA). Health Sciences Center

    1976-03-01

    The principles underlying the use of Monte Carlo methods are explained, for readers who may not be familiar with the approach. The generation of random numbers is discussed, and the connection between Monte Carlo methods and random numbers is indicated. Outlines of two well established Monte Carlo sampling techniques are given, together with examples illustrating their use. The general techniques for improving the efficiency of Monte Carlo calculations are considered. The literature relevant to the applications of Monte Carlo calculations in medical physics is reviewed.

  13. The common European flexicurity principles

    DEFF Research Database (Denmark)

    Mailand, Mikkel

    2010-01-01

    This article analyses the decision-making process underlying the adoption of common EU flexicurity principles. Supporters of the initiative succeeded in convincing the sceptics one by one; the change of government in France and the last-minute support of the European social partner organizations...... were instrumental in this regard. However, the critics succeeded in weakening the initially strong focus on the transition from job security to employment security and the divisions between insiders and outsiders in the labour market. In contrast to some decision-making on the European Employment...

  14. Physical Consequences of Mathematical Principles

    Directory of Open Access Journals (Sweden)

    Comay E.

    2009-10-01

    Full Text Available Physical consequences are derived from the following mathematical structures: the variational principle, Wigner’s classifications of the irreducible representations of the Poincar ́ e group and the duality invariance of the homogeneous Maxwell equations. The analysis is carried out within the validity domain of special relativity. Hierarchical re- lations between physical theories are used. Some new results are pointed out together with their comparison with experimental data. It is also predicted that a genuine Higgs particle will not be detected.

  15. Electrical contacts principles and applications

    CERN Document Server

    Slade, Paul G

    2013-01-01

    Covering the theory, application, and testing of contact materials, Electrical Contacts: Principles and Applications, Second Edition introduces a thorough discussion on making electric contact and contact interface conduction; presents a general outline of, and measurement techniques for, important corrosion mechanisms; considers the results of contact wear when plug-in connections are made and broken; investigates the effect of thin noble metal plating on electronic connections; and relates crucial considerations for making high- and low-power contact joints. It examines contact use in switch

  16. Dynamic Programming Foundations and Principles

    CERN Document Server

    Sniedovich, Moshe

    2010-01-01

    Focusing on the modeling and solution of deterministic multistage decision problems, this book looks at dynamic programming as a problem-solving optimization method. With over 400 useful references, this edition discusses the dynamic programming analysis of a problem, illustrates the rationale behind this analysis, and clarifies the theoretical grounds that justify the rationale. It also explains the meaning and role of the concept of state in dynamic programming, examines the purpose and function of the principle of optimality, and outlines solution strategies for problems defiant of conventi

  17. Optimal decisions principles of programming

    CERN Document Server

    Lange, Oskar

    1971-01-01

    Optimal Decisions: Principles of Programming deals with all important problems related to programming.This book provides a general interpretation of the theory of programming based on the application of the Lagrange multipliers, followed by a presentation of the marginal and linear programming as special cases of this general theory. The praxeological interpretation of the method of Lagrange multipliers is also discussed.This text covers the Koopmans' model of transportation, geometric interpretation of the programming problem, and nature of activity analysis. The solution of t

  18. Variational principle in quantum mechanics

    International Nuclear Information System (INIS)

    Popiez, L.

    1986-01-01

    The variational principle in a standard, path integral formulation of quantum mechanics (as proposed by Dirac and Feynman) appears only in the context of a classical limit n to 0 and manifests itself through the method of abstract stationary phase. Symbolically it means that a probability amplitude averaged over trajectories denotes a classical evolution operator for points in a configuration space. There exists, however, the formulation of quantum dynamics in which variational priniple is one of basic postulates. It is explained that the translation between stochastic and quantum mechanics in this case can be understood as in Nelson's stochastic mechanics

  19. Slurry flow principles and practice

    CERN Document Server

    Shook, C A; Brenner, Howard

    2015-01-01

    Slurry Flow: Principles and Practice describes the basic concepts and methods for understanding and designing slurry flow systems, in-plan installations, and long-distance transportation systems. The goal of this book is to enable the design or plant engineer to derive the maximum benefit from a limited amount of test data and to generalize operating experience to new situations. Design procedures are described in detail and are accompanied by illustrative examples needed by engineers with little or no previous experience in slurry transport.The technical literature in this field is extensive:

  20. Principle of accelerator mass spectrometry

    International Nuclear Information System (INIS)

    Matsuzaki, Hiroyuki

    2007-01-01

    The principle of accelerator mass spectrometry (AMS) is described mainly on technical aspects: hardware construction of AMS, measurement of isotope ratio, sensitivity of measurement (measuring limit), measuring accuracy, and application of data. The content may be summarized as follows: rare isotope (often long-lived radioactive isotope) can be detected by various use of the ion energy obtained by the acceleration of ions, a measurable isotope ratio is one of rare isotope to abundant isotopes, and a measured value of isotope ratio is uncertainty to true one. Such a fact must be kept in mind on the use of AMS data to application research. (M.H.)

  1. Skin decontamination: principles and perspectives.

    Science.gov (United States)

    Chan, Heidi P; Zhai, Hongbo; Hui, Xiaoying; Maibach, Howard I

    2013-11-01

    Skin decontamination is the primary intervention needed in chemical, biological and radiological exposures, involving immediate removal of the contaminant from the skin performed in the most efficient way. The most readily available decontamination system on a practical basis is washing with soap and water or water only. Timely use of flushing with copious amounts of water may physically remove the contaminant. However, this traditional method may not be completely effective, and contaminants left on the skin after traditional washing procedures can have toxic consequences. This article focuses on the principles and practices of skin decontamination.

  2. Corrosion principles and surface modification

    International Nuclear Information System (INIS)

    Kruger, J.

    1982-01-01

    This chapter examines the important strategies provided by the newer ideas of corrosion science and engineering that surface modification techniques must utilize to help prevent corrosion, especially the most damaging kind of aqueous corrosion, localized corrosion. Provides a brief introduction to the principles underlying the phenomenon of corrosion in order to use them to discuss surface modification strategies to combat corrosion. Discusses the electrochemistry of corrosion; the thermodynamics of corrosion; the kinetics of corrosion; thermodynamic strategies; and kinetic strategies (formation of more protective passive films; resistance to breakdown; ductility; repassivation)

  3. Reciprocity principle in duct acoustics

    Science.gov (United States)

    Cho, Y.-C.

    1979-01-01

    Various reciprocity relations in duct acoustics have been derived on the basis of the spatial reciprocity principle implied in Green's functions for linear waves. The derivation includes the reciprocity relations between mode conversion coefficients for reflection and transmission in nonuniform ducts, and the relation between the radiation of a mode from an arbitrarily terminated duct and the absorption of an externally incident plane wave by the duct. Such relations are well defined as long as the systems remain linear, regardless of acoustic properties of duct nonuniformities which cause the mode conversions.

  4. Information security principles and practice

    CERN Document Server

    Stamp, Mark

    2011-01-01

    Now updated-your expert guide to twenty-first century information security Information security is a rapidly evolving field. As businesses and consumers become increasingly dependent on complex multinational information systems, it is more imperative than ever to protect the confidentiality and integrity of data. Featuring a wide array of new information on the most current security issues, this fully updated and revised edition of Information Security: Principles and Practice provides the skills and knowledge readers need to tackle any information security challenge. Taking a pract

  5. Fundamental Principles of Alarm Design

    DEFF Research Database (Denmark)

    Us, Tolga; Jensen, Niels; Lind, Morten

    2011-01-01

    Traditionally alarms are designed on the basis of empirical guidelines rather than on a sound scientific framework rooted in a theoretical foundation for process and control system design. This paper proposes scientific principles and a methodology for design of alarms based on a functional...... be applied to any engineering system which can be modeled by MFM. The methodology provides a set of alarms which can facilitate event interpretation and operator support for abnormal situation management. The proposed design methodology provides the information content of the alarms, but does not deal...

  6. Principles of modern digital design

    CERN Document Server

    Lala, Parag K

    2007-01-01

    A major objective of this book is to fill the gap between traditional logic design principles and logic design/optimization techniques used in practice. Over the last two decades several techniques for computer-aided design and optimization of logic circuits have been developed. However, underlying theories of these techniques are inadequately covered or not covered at all in undergraduate text books. This book covers not only the ""classical"" material found in current text books but also selected materials that modern logic designers need to be familiar with.

  7. Who believes in the Taylor Principle?

    DEFF Research Database (Denmark)

    Stadtmann, Georg; Pierdzioch; Rülke

    2012-01-01

    The Livingston survey data are used to investigate whether economists’ forecasts are consistent with the Taylor principle. Consistency with the Taylor principle is strong for academics and Federal Reserve economists, and less strong for private-sector economists.......The Livingston survey data are used to investigate whether economists’ forecasts are consistent with the Taylor principle. Consistency with the Taylor principle is strong for academics and Federal Reserve economists, and less strong for private-sector economists....

  8. Liberal egalitarianism and the harm principle

    OpenAIRE

    Lombardi, Michele; Veneziani, Roberto

    2009-01-01

    This paper analyses Rawls's celebrated difference principle, and its lexicographic extension, in societies with a finite and an infinite number of agents. A unified framework of analysis is set up, which allows one to characterise Rawlsian egalitarian principles by means of a weaker version of a new axiom - the Harm Principle - recently proposed by marven09. This is quite surprising, because the Harm principle is meant to capture a liberal requirement of noninterference and it incorporates no...

  9. Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.

    Science.gov (United States)

    Zhao, Hongxia; Yang, Yong; Shu, Xin; Wang, Yanwei; Ran, Qianping

    2018-04-09

    First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products. Copyright © 2017. Published by Elsevier B.V.

  10. Le Chatelier's Principle, Temperature Effects, and Entropy.

    Science.gov (United States)

    Campbell, J. Arthur

    1985-01-01

    One of the most useful methods of understanding chemical equilibria is provided by Le Chatelier's principle. The relationships between this principle, temperature, and entropy are discussed. Tables with thermodynamic data for some net reactions commonly used to illustrate the principle and for reactions involving gases are included. (JN)

  11. 16 CFR 260.6 - General principles.

    Science.gov (United States)

    2010-01-01

    ... ENVIRONMENTAL MARKETING CLAIMS § 260.6 General principles. The following general principles apply to all environmental marketing claims, including, but not limited to, those described in § 260.7. In addition, § 260.7... 16 Commercial Practices 1 2010-01-01 2010-01-01 false General principles. 260.6 Section 260.6...

  12. The General Principle and Conflicting Conditional Chances

    NARCIS (Netherlands)

    Dziurosz-Serafinowicz, Patryk

    2014-01-01

    This paper shows how one can apply a particular chance-credence principle, called the General Principle, to the case of competing conditional chances of a given proposition. This principle is, then, tested against a case of two different viability fitnesses understood as conditional survival

  13. Five charges against the precautionary principle

    NARCIS (Netherlands)

    Sandin, P.; Peterson, M.B.; Hanson, S.O.; Rudén, C.; Juthe, A.

    2002-01-01

    We defend the precautionary principle against five common charges, namely that it is ill-defined, absolutist, and a value judgement, increases risk-taking, and marginalizes science. We argue, first, that the precautionary principle is, in principle, no more vague or ill-defined than other decision

  14. Gamma-Ray Telescope and Uncertainty Principle

    Science.gov (United States)

    Shivalingaswamy, T.; Kagali, B. A.

    2012-01-01

    Heisenberg's Uncertainty Principle is one of the important basic principles of quantum mechanics. In most of the books on quantum mechanics, this uncertainty principle is generally illustrated with the help of a gamma ray microscope, wherein neither the image formation criterion nor the lens properties are taken into account. Thus a better…

  15. Software for Fermat's Principle and Lenses

    Science.gov (United States)

    Mihas, Pavlos

    2012-01-01

    Fermat's principle is considered as a unifying concept. It is usually presented erroneously as a "least time principle". In this paper we present some software that shows cases of maxima and minima and the application of Fermat's principle to the problem of focusing in lenses. (Contains 12 figures.)

  16. 29 CFR 2.11 - General principles.

    Science.gov (United States)

    2010-07-01

    ... 29 Labor 1 2010-07-01 2010-07-01 true General principles. 2.11 Section 2.11 Labor Office of the Secretary of Labor GENERAL REGULATIONS Audiovisual Coverage of Administrative Hearings § 2.11 General principles. The following general principles will be observed in granting or denying requests for permission...

  17. 5 CFR 551.202 - General principles.

    Science.gov (United States)

    2010-01-01

    ... 5 Administrative Personnel 1 2010-01-01 2010-01-01 false General principles. 551.202 Section 551... ADMINISTRATION UNDER THE FAIR LABOR STANDARDS ACT Exemptions and Exclusions § 551.202 General principles. In all exemption determinations, the agency must observe the following principles: (a) Each employee is presumed to...

  18. 7 CFR 3430.31 - Guiding principles.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 15 2010-01-01 2010-01-01 false Guiding principles. 3430.31 Section 3430.31 Agriculture Regulations of the Department of Agriculture (Continued) COOPERATIVE STATE RESEARCH, EDUCATION... § 3430.31 Guiding principles. The guiding principle for Federal assistance application review and...

  19. 20 CFR 401.140 - General principles.

    Science.gov (United States)

    2010-04-01

    ... 20 Employees' Benefits 2 2010-04-01 2010-04-01 false General principles. 401.140 Section 401.140... INFORMATION Disclosure of Official Records and Information § 401.140 General principles. When no law... follow FOIA principles to resolve that question. We do this to insure uniform treatment in all situations...

  20. 24 CFR 3282.402 - General principles.

    Science.gov (United States)

    2010-04-01

    ... 24 Housing and Urban Development 5 2010-04-01 2010-04-01 false General principles. 3282.402... and Remedial Actions § 3282.402 General principles. (a) Nothing in this subpart or in these... manufactured home manufacturers to provide remedial actions under this subpart is limited by the principle that...

  1. 33 CFR 385.9 - Implementation principles.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 3 2010-07-01 2010-07-01 false Implementation principles. 385.9... Responsibilities § 385.9 Implementation principles. The Corps of Engineers and the South Florida Water Management... with this part, and based on the following principles: (a) Individual projects shall be formulated...

  2. 29 CFR 1604.1 - General principles.

    Science.gov (United States)

    2010-07-01

    ... 29 Labor 4 2010-07-01 2010-07-01 false General principles. 1604.1 Section 1604.1 Labor Regulations... OF SEX § 1604.1 General principles. (a) References to “employer” or “employers” in this part 1604 state principles that are applicable not only to employers but also to labor organizations and to...

  3. Cooperative Learning Principles Enhance Online Interaction

    Science.gov (United States)

    Jacobs, George; Seow, Peter

    2014-01-01

    This paper describes eight principles that can be used to promote cooperative interactions among students working in online environments. The principles derive from a well-established approach to education, known variously as cooperative learning and collaborative learning. Each principle is explained as to what it means, why it is important and…

  4. Rigorous force field optimization principles based on statistical distance minimization

    Energy Technology Data Exchange (ETDEWEB)

    Vlcek, Lukas, E-mail: vlcekl1@ornl.gov [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States); Joint Institute for Computational Sciences, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6173 (United States); Chialvo, Ariel A. [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States)

    2015-10-14

    We use the concept of statistical distance to define a measure of distinguishability between a pair of statistical mechanical systems, i.e., a model and its target, and show that its minimization leads to general convergence of the model’s static measurable properties to those of the target. We exploit this feature to define a rigorous basis for the development of accurate and robust effective molecular force fields that are inherently compatible with coarse-grained experimental data. The new model optimization principles and their efficient implementation are illustrated through selected examples, whose outcome demonstrates the higher robustness and predictive accuracy of the approach compared to other currently used methods, such as force matching and relative entropy minimization. We also discuss relations between the newly developed principles and established thermodynamic concepts, which include the Gibbs-Bogoliubov inequality and the thermodynamic length.

  5. Dynamics and Thermodynamics of Molecular Machines

    DEFF Research Database (Denmark)

    Golubeva, Natalia

    2014-01-01

    to their microscopic size, molecular motors are governed by principles fundamentally different from those describing the operation of man-made motors such as car engines. In this dissertation the dynamic and thermodynamic properties of molecular machines are studied using the tools of nonequilibrium statistical......Molecular machines, or molecular motors, are small biophysical devices that perform a variety of essential metabolic processes such as DNA replication, protein synthesis and intracellular transport. Typically, these machines operate by converting chemical energy into motion and mechanical work. Due...... mechanics. The first part focuses on noninteracting molecular machines described by a paradigmatic continuum model with the aim of comparing and contrasting such a description to the one offered by the widely used discrete models. Many molecular motors, for example, kinesin involved in cellular cargo...

  6. Ehrenfest's principle in quantum gravity

    International Nuclear Information System (INIS)

    Greensite, J.

    1991-01-01

    The Ehrenfest principle d t = is proposed as (part of) a definition of the time variable in canonical quantum gravity. This principle selects a time direction in superspace, and provides a conserved, positive definite probability measure. An exact solution of the Ehrenfest condition is obtained, which leads to constant-time surfaces in superspace generated by the operator d/dτ=ΛθxΛ, where Λ is the gradient operator in superspace, and θ is the phase of the Wheeler-DeWitt wavefunction Φ; the constant-time surfaces are determined by this solution up to a choice of initial t=0 surface. This result holds throughout superspace, including classically forbidden regions and in the neighborhood of caustics; it also leads to ordinary quantum field theory and classical gravity in regions of superspace where the phase satisfies vertical stroked t θvertical stroke>>vertical stroked t ln(Φ * Φ)vertical stroke and (d t θ) 2 >>vertical stroked t 2 θvertical stroke. (orig.)

  7. Generalization of the Taylor Principle

    International Nuclear Information System (INIS)

    Jensen, T.H.

    1986-01-01

    The usual Taylor Principle can in general only be applied when the system is closed. This paper describes a suggestion of a generalization to cover the case that the plasma is surrounded by a conducting shell with narrow gaps where the external circuits connected to the gaps consist of just inductors. The suggested constraint of the generalized Taylor Principle is that no helicity is absorbed by the plasma. The usual assumption that the stable Taylor Equilibrium is that for which the magnetic energy in the plasma region as well as in the external inductors is minimized subject to the above constraint, again leads to a unique configuration. It is found that this configuration is dependent upon the inductances of the external inductors. For the sake of conceptual simplicity, consider a closed shell of conducting material. The interior of the shell may be divided into various compartments only corrected through narrow gaps in the conducting walls between these compartments. They assume plasma present in only one of the compartments; the neighboring compartments represent the external inductors connected across the gaps of the plasma compartment

  8. Expanding Uncertainty Principle to Certainty-Uncertainty Principles with Neutrosophy and Quad-stage Method

    Directory of Open Access Journals (Sweden)

    Fu Yuhua

    2015-03-01

    Full Text Available The most famous contribution of Heisenberg is uncertainty principle. But the original uncertainty principle is improper. Considering all the possible situations (including the case that people can create laws and applying Neutrosophy and Quad-stage Method, this paper presents "certainty-uncertainty principles" with general form and variable dimension fractal form. According to the classification of Neutrosophy, "certainty-uncertainty principles" can be divided into three principles in different conditions: "certainty principle", namely a particle’s position and momentum can be known simultaneously; "uncertainty principle", namely a particle’s position and momentum cannot be known simultaneously; and neutral (fuzzy "indeterminacy principle", namely whether or not a particle’s position and momentum can be known simultaneously is undetermined. The special cases of "certain ty-uncertainty principles" include the original uncertainty principle and Ozawa inequality. In addition, in accordance with the original uncertainty principle, discussing high-speed particle’s speed and track with Newton mechanics is unreasonable; but according to "certaintyuncertainty principles", Newton mechanics can be used to discuss the problem of gravitational defection of a photon orbit around the Sun (it gives the same result of deflection angle as given by general relativity. Finally, for the reason that in physics the principles, laws and the like that are regardless of the principle (law of conservation of energy may be invalid; therefore "certaintyuncertainty principles" should be restricted (or constrained by principle (law of conservation of energy, and thus it can satisfy the principle (law of conservation of energy.

  9. Molecular docking.

    Science.gov (United States)

    Morris, Garrett M; Lim-Wilby, Marguerita

    2008-01-01

    Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. Docking can be used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. The setting up of the input structures for the docking is just as important as the docking itself, and analyzing the results of stochastic search methods can sometimes be unclear. This chapter discusses the background and theory of molecular docking software, and covers the usage of some of the most-cited docking software.

  10. Management Principles for Nonproliferation Organizations

    International Nuclear Information System (INIS)

    Frazar, Sarah L.; Hund, Gretchen

    2012-01-01

    This paper identifies business models and six management principles that can be applied by a nonproliferation organization to maximize the value and effectiveness of its products. The organizations responsible for reducing the nuclear proliferation threat have experienced a substantial growth in responsibility and visibility since the September 11 attacks. Since then, the international community has witnessed revelations of clandestine nuclear facilities, nuclear black markets, periodic nuclear tests, and a resurgence of interest by countries worldwide in developing nuclear capabilities. The security environment will likely continue to evolve in unexpected ways since most of the proliferation threats with which the world will be forced to contend remain unforeseen. To better prepare for and respond to this evolving security environment, many nonproliferation organizations are interested in finding new or better ways to increase the effectiveness and efficiency of their operations. Of course, all organizations, whether they are market driven or non-profit, must operate effectively and efficiently if they are to succeed. Indeed, as this study demonstrates, many of the management principles that this study recommends can help all organizations succeed. However, this study pays particular attention to nonproliferation organizations because of the mission they are responsible for fulfilling. Nonproliferation organizations, including nonproliferation programs that operate within a larger national security organization, are responsible for reducing the threat of nuclear, chemical and biological weapons. These organizations have an enduring mandate from the public and the international community not to fail in the completion of their mission for failure could have detrimental impacts on international security, public health and the environment. Moreover, the public expects nonproliferation organizations and programs to fulfill their mission, even when resources are limited

  11. Management Principles for Nonproliferation Organizations

    Energy Technology Data Exchange (ETDEWEB)

    Frazar, Sarah L.; Hund, Gretchen

    2012-03-06

    This paper identifies business models and six management principles that can be applied by a nonproliferation organization to maximize the value and effectiveness of its products. The organizations responsible for reducing the nuclear proliferation threat have experienced a substantial growth in responsibility and visibility since the September 11 attacks. Since then, the international community has witnessed revelations of clandestine nuclear facilities, nuclear black markets, periodic nuclear tests, and a resurgence of interest by countries worldwide in developing nuclear capabilities. The security environment will likely continue to evolve in unexpected ways since most of the proliferation threats with which the world will be forced to contend remain unforeseen. To better prepare for and respond to this evolving security environment, many nonproliferation organizations are interested in finding new or better ways to increase the effectiveness and efficiency of their operations. Of course, all organizations, whether they are market driven or non-profit, must operate effectively and efficiently if they are to succeed. Indeed, as this study demonstrates, many of the management principles that this study recommends can help all organizations succeed. However, this study pays particular attention to nonproliferation organizations because of the mission they are responsible for fulfilling. Nonproliferation organizations, including nonproliferation programs that operate within a larger national security organization, are responsible for reducing the threat of nuclear, chemical and biological weapons. These organizations have an enduring mandate from the public and the international community not to fail in the completion of their mission for failure could have detrimental impacts on international security, public health and the environment. Moreover, the public expects nonproliferation organizations and programs to fulfill their mission, even when resources are limited

  12. Molecular modeling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-01-01

    Full Text Available The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to decrease the harmful side effects and increase the potency. This article provides a detailed description of the techniques employed in molecular modeling. Molecular modeling is a rapidly developing discipline, and has been supported by the dramatic improvements in computer hardware and software in recent years.

  13. Nanotechnology: Fundamental Principles and Applications

    Science.gov (United States)

    Ranjit, Koodali T.; Klabunde, Kenneth J.

    Nanotechnology research is based primarily on molecular manufacturing. Although several definitions have been widely used in the past to describe the field of nanotechnology, it is worthwhile to point out that the National Nanotechnology Initiative (NNI), a federal research and development scheme approved by the congress in 2001 defines nanotechnology only if the following three aspects are involved: (1) research and technology development at the atomic, molecular, or macromolecular levels, in the length scale of approximately 1-100 nanometer range, (2) creating and using structures, devices, and systems that have novel properties and functions because of their small and/or intermediate size, and (3) ability to control or manipulate on the atomic scale. Nanotechnology in essence is the technology based on the manipulation of individual atoms and molecules to build complex structures that have atomic specifications.

  14. Nonextensive entropies derived from Gauss' principle

    International Nuclear Information System (INIS)

    Wada, Tatsuaki

    2011-01-01

    Gauss' principle in statistical mechanics is generalized for a q-exponential distribution in nonextensive statistical mechanics. It determines the associated stochastic and statistical nonextensive entropies which satisfy Greene-Callen principle concerning on the equivalence between microcanonical and canonical ensembles. - Highlights: → Nonextensive entropies are derived from Gauss' principle and ensemble equivalence. → Gauss' principle is generalized for a q-exponential distribution. → I have found the condition for satisfying Greene-Callen principle. → The associated statistical q-entropy is found to be normalized Tsallis entropy.

  15. Fermat principle for a nonstationary medium.

    Science.gov (United States)

    Voronovich, A G; Godin, O A

    2003-07-25

    One possible formulation of a variational principle of the Fermat type for systems with time-dependent parameters is suggested. In a stationary case, it reduces to the Mopertui-Lagrange least-action principle. A class of Hamiltonians (dispersion relations) is indicated, for which the variational principle reduces to the Fermat principle in a general nonstationary case. Hamiltonians that are homogeneous functions of momenta are in this category. For the important case of nondispersive waves (corresponding to Hamiltonians being homogeneous function of momenta order 1) the Fermat principle fully determines the geometry of the rays. Equations relating the variation of signal frequency with the rate of change of propagation time are established.

  16. High-Order Hamilton's Principle and the Hamilton's Principle of High-Order Lagrangian Function

    International Nuclear Information System (INIS)

    Zhao Hongxia; Ma Shanjun

    2008-01-01

    In this paper, based on the theorem of the high-order velocity energy, integration and variation principle, the high-order Hamilton's principle of general holonomic systems is given. Then, three-order Lagrangian equations and four-order Lagrangian equations are obtained from the high-order Hamilton's principle. Finally, the Hamilton's principle of high-order Lagrangian function is given.

  17. The several faces of the cosmological principle

    Energy Technology Data Exchange (ETDEWEB)

    Beisbart, Claus [TU Dortmund (Germany). Fakultaet 14, Institut fuer Philosophie und Politikwissenschaft

    2010-07-01

    Much work in relativistic cosmology relies upon the cosmological principle. Very roughly, this principle has it hat the universe is spatially homogeneous and isotropic. However, if the principle is to do some work, it has to be rendered more precise. The aim of this talk is to show that such a precification significantly depends on the theoretical framework adopted and on its ontology. Moreover, it is shown that present-day cosmology uses the principle in different versions that do not fit together nicely. Whereas, in theoretical cosmology, the principle is spelt out as a requirement on space-time manifolds, observational cosmology cashes out the principle using the notion of a random process. I point out some philosophical problems that arise in this context. My conclusion is that the cosmological principle is not a very precise hypothesis, but rather a rough idea that has several faces in contemporary cosmology.

  18. Light-driven molecular machine at ITIES

    DEFF Research Database (Denmark)

    Kornyshev, A.A.; Kuimova, M.; Kuznetsov, A.M.

    2007-01-01

    We suggest a principle of operation of a new molecular device that transforms the energy of light into repetitive mechanical motions. Such a device can also serve as a model system for the study of the effect of electric field on intramolecular electron transfer. We discuss the design of suitable...

  19. Properties of gases, liquids, and solutions principles and methods

    CERN Document Server

    Mason, Warren P

    2013-01-01

    Physical Acoustics: Principles and Methods, Volume ll-Part A: Properties of Gases, Liquids, and Solutions ponders on high frequency sound waves in gases, liquids, and solids that have been proven as effective tools in examining the molecular, domain wall, and other types of motions. The selection first offers information on the transmission of sound waves in gases at very low pressures and the phenomenological theory of the relaxation phenomena in gases. Topics include free molecule propagation, phenomenological thermodynamics of irreversible processes, and simultaneous multiple relaxation pro

  20. Principles and applications of force spectroscopy using atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Young Kyu; Kim, Woong; Park, Joon Won [Dept. of Chemistry, Pohang University of Science and Technology, Pohang (Korea, Republic of)

    2016-12-15

    Single-molecule force spectroscopy is a powerful technique for addressing single molecules. Unseen structures and dynamics of molecules have been elucidated using force spectroscopy. Atomic force microscope (AFM)-based force spectroscopy studies have provided picoNewton force resolution, subnanometer spatial resolution, stiffness of substrates, elasticity of polymers, and thermodynamics and kinetics of single-molecular interactions. In addition, AFM has enabled mapping the distribution of individual molecules in situ, and the quantification of single molecules has been made possible without modification or labeling. In this review, we describe the basic principles, sample preparation, data analysis, and applications of AFM-based force spectroscopy and its future.

  1. Molecular spectroscopy

    International Nuclear Information System (INIS)

    Kokh, Eh.; Zonntag, B.

    1981-01-01

    The latest investigation results on molecular spectroscopy with application of synchrotron radiation in the region of vacuum ultraviolet are generalized. Some results on investigation of excited, superexcited and ionized molecule states with the use of adsorption spectroscopy, photoelectron spectroscopy, by fluorescent and mass-spectrometric methods are considered [ru

  2. Molecular Foundry

    Science.gov (United States)

    . New Study Indicates Greater Capacity for Carbon Storage in the Earth's Subsurface A team of Foundry minerals which make up the dominant clays in the Earth's deep subsurface. Doubling Down on Energy Storage identify molecular components within small volumes of biological samples, such as blood or urine. Industry

  3. Molecular farming

    NARCIS (Netherlands)

    Merck, K.B.; Vereijken, J.M.

    2006-01-01

    Molecular Farming is a new and emerging technology that promises relatively cheap and flexible production of large quantities of pharmaceuticals in genetically modified plants. Many stakeholders are involved in the production of pharmaceuticals in plants, which complicates the discussion on the

  4. Molecular gastronomy

    Science.gov (United States)

    This, Hervé

    2005-01-01

    For centuries, cooks have been applying recipes without looking for the mechanisms of the culinary transformations. A scientific discipline that explores these changes from raw ingredients to eating the final dish, is developing into its own field, termed molecular gastronomy. Here, one of the founders of the discipline discusses its aims and importance.

  5. Molecular Star

    Indian Academy of Sciences (India)

    In molecular self-assembly, molecules put themselves together in a predefined way ... work has been already published in Chemistry- A European Jour- nal in the September ... prevalent in matter ranging from atoms to molecules to biomolecules; it is also ... erate chemical forces are reversible and dynamic in nature mean-.

  6. Molecular ferromagnetism

    International Nuclear Information System (INIS)

    Epstein, A.J.

    1990-01-01

    This past year has been one of substantial advancement in both the physics and chemistry of molecular and polymeric ferromagnets. The specific heat studies of (DMeFc)(TCNE) have revealed a cusp at the three-dimensional ferromagnetic transition temperature with a crossover to primarily 1-D behavior at higher temperatures. This paper discusses these studies

  7. Molecular-nuclear transitions

    International Nuclear Information System (INIS)

    Belyaev, V.B.; Miller, M.B.

    2007-01-01

    the high-excited levels is necessary for creating a so-called inverse population, or the active medium. The role of the active medium in this case belongs to the initial molecular system in its ground state (which is stable contrary to the case of the active medium in the quantum optics). Now, if we irradiate the system of these molecules by electromagnetic radiation with the energy in keV range, the coherent molecular-nuclear transitions can be induced. Hence, this phenomenon can be observable in coincidence experiments: one should look for the coincidences between keV-range molecular-nuclear radiation and γ-radiation in MeV-energy range in final nuclei. For example, in the process H 2 O → 18 Ne γ-quanta with the energy E γ =4.522 MeV will be emitted, and for the case of 6 LiD→ 8 Be two α-particles with the energy E α =11.2 MeV each are expected. Then one will observe an effect like the 'molecular-nuclear laser', in which the low energy electromagnetic radiation (x-rays or hard UV radiation) is transformed into the high energy radiation: γ-quanta or α-particles, depending on the decay mode of the final nuclei. Later it can in principle be considered as a new way of obtaining the nuclear energy

  8. The hologram principles and techniques

    CERN Document Server

    Richardson, Martin J

    2018-01-01

    Written by Martin Richardson (an acclaimed leader and pioneer in the field) and John Wiltshire, The Hologram: Principles and Techniques is an important book that explores the various types of hologram in their multiple forms and explains how to create and apply the technology. The authors offer an insightful overview of the currently available recording materials, chemical formulas, and laser technology that includes the history of phase imaging and laser science. Accessible and comprehensive, the text contains a step-by-step guide to the production of holograms. In addition, The Hologram outlines the most common problems encountered in producing satisfactory images in the laboratory, as well as dealing with the wide range of optical and chemical techniques used in commercial holography. The Hologram is a well-designed instructive tool, involving three distinct disciplines: physics, chemistry, and graphic arts. This vital resource offers a guide to the development and understanding of the recording of mater...

  9. First principles of Hamiltonian medicine.

    Science.gov (United States)

    Crespi, Bernard; Foster, Kevin; Úbeda, Francisco

    2014-05-19

    We introduce the field of Hamiltonian medicine, which centres on the roles of genetic relatedness in human health and disease. Hamiltonian medicine represents the application of basic social-evolution theory, for interactions involving kinship, to core issues in medicine such as pathogens, cancer, optimal growth and mental illness. It encompasses three domains, which involve conflict and cooperation between: (i) microbes or cancer cells, within humans, (ii) genes expressed in humans, (iii) human individuals. A set of six core principles, based on these domains and their interfaces, serves to conceptually organize the field, and contextualize illustrative examples. The primary usefulness of Hamiltonian medicine is that, like Darwinian medicine more generally, it provides novel insights into what data will be productive to collect, to address important clinical and public health problems. Our synthesis of this nascent field is intended predominantly for evolutionary and behavioural biologists who aspire to address questions directly relevant to human health and disease.

  10. Energy principle with global invariants

    International Nuclear Information System (INIS)

    Bhattacharjee, A.; Dewar, R.L.

    1981-04-01

    A variational principle is proposed for constructing equilibria with minimum energy in a toroidal plasma. The total energy is minimized subject to global invariants which act as constraints during relaxation of the plasma. These global integrals of motion are preserved exactly for all idea motions and approximately for a wide class of resistive motions. We assume, specifically, that relaxation of the plasma is dominated by a tearing mode of single helicity. Equilibria with realistic current density and pressure profiles may be constructed in this theory, which is also used here to study current penetration in tokamaks. The second variation of the free energy functional is computed. It is shown that if the second variation of any equilibrium constructed in this theory is positive, the equilibrium satisfies the necessary and sufficient conditions for ideal stability

  11. Principles of magnetic resonance imaging

    International Nuclear Information System (INIS)

    Mlynarik, V.; Tkac, I.; Srbecky, M.

    1995-01-01

    The aim of this review is to describe and explain the basic principles of magnetic resonance imaging. The first part of the text is devoted to the phenomenon of magnetic resonance (the interaction of RF magnetic field with the set of magnetic moments in the homogeneous magnetic field) and to relaxation processes. Then, the creation of MR image is described (slice selection, phase and frequency encoding of spatial information). The basic and the most frequently used techniques are explained (spin echo, gradient echo). The way the repetition and echo times influence the image quality and contrast (T1 or T2 weighing) is described. The part with the technical description of the MR equipment is included in the review. The MR imagination examination are compared with X-ray computer tomography technique

  12. Nuclear detectors: principles and applications

    International Nuclear Information System (INIS)

    Belhadj, Marouane

    1999-01-01

    Nuclear technology is a vast domain. It has several applications, for instance in hydrology, it is used in the analysis of underground water, dating by carbon 14, Our study consists on representing the nuclear detectors based on their principle of functioning and their electronic constitution. However, because of some technical problems, we have not made a deepen study on their applications that could certainly have a big support on our subject. In spite of the existence of an equipment of high performance and technology in the centre, it remains to resolve the problem of control of instruments. Therefore, the calibration of these equipment remains the best guaranteed of a good quality of the counting. Besides, it allows us to approach the influence of the external and internal parameters on the equipment and the reasons of errors of measurements, to introduce equivalent corrections. (author). 22 refs

  13. Technology guide. Principles - applications - trends

    Energy Technology Data Exchange (ETDEWEB)

    Bullinger, Hans-Joerg (ed.) [Fraunhofer-Gesellschaft, Muenchen (Germany)

    2009-07-01

    Use this TECHNOLOGY GUIDE to - find descriptions of today's most essential global technologies, clearly structured and simply explained in over 100 expert contributions; - gain an understanding of the principles behind each technology, - the latest applications, the challenges ahead, and future trends; - see how and where technologies and topics are interlinked, with cross-references and further sources of information; - broaden your general knowledge of technology, presented in a comprehensive reference format that invites even the casual reader to explore the stimulating innovative ideas it contains. This guide is a useful companion for readers with a lively interest in technology. It serves as a reference work for corporate and public-sector decision makers, as well as those involved in media and government. (orig.)

  14. Principles of computational fluid dynamics

    CERN Document Server

    Wesseling, Pieter

    2001-01-01

    The book is aimed at graduate students, researchers, engineers and physicists involved in flow computations. An up-to-date account is given of the present state-of-the-art of numerical methods employed in computational fluid dynamics. The underlying numerical principles are treated with a fair amount of detail, using elementary mathematical analysis. Attention is given to difficulties arising from geometric complexity of the flow domain and of nonuniform structured boundary-fitted grids. Uniform accuracy and efficiency for singular perturbation problems is studied, pointing the way to accurate computation of flows at high Reynolds number. Much attention is given to stability analysis, and useful stability conditions are provided, some of them new, for many numerical schemes used in practice. Unified methods for compressible and incompressible flows are discussed. Numerical analysis of the shallow-water equations is included. The theory of hyperbolic conservation laws is treated. Godunov's order barrier and ho...

  15. Electricity restructuring : acting on principles

    International Nuclear Information System (INIS)

    Down, E.; Hoover, G.; Howatson, A.; Rheaume, G.

    2003-01-01

    In the second briefing of this series, the authors explored public policy decisions and political intervention, and their effect on electricity restructuring. Continuous and vigilant regulatory oversight of the electricity industry in Canada is required. The need for improved public policy to reduce uncertainty for private investors who wish to enter the market was made clear using case studies from the United Kingdom, California, Alberta, and Ontario. Clarity and consistency must be the two guiding principles for public policy decisions and political intervention in the sector. By clarity, the authors meant that rules, objectives, and timelines of the restructuring process are clear to all market participants. Market rules, implementation, and consumer expectations must be consistent. refs., 3 figs

  16. Physical acoustics principles and methods

    CERN Document Server

    Mason, Warren P

    2012-01-01

    Physical Acoustics: Principles and Methods, Volume IV, Part B: Applications to Quantum and Solid State Physics provides an introduction to the various applications of quantum mechanics to acoustics by describing several processes for which such considerations are essential. This book discusses the transmission of sound waves in molten metals. Comprised of seven chapters, this volume starts with an overview of the interactions that can happen between electrons and acoustic waves when magnetic fields are present. This text then describes acoustic and plasma waves in ionized gases wherein oscillations are subject to hydrodynamic as well as electromagnetic forces. Other chapters examine the resonances and relaxations that can take place in polymer systems. This book discusses as well the general theory of the interaction of a weak sinusoidal field with matter. The final chapter describes the sound velocities in the rocks composing the Earth. This book is a valuable resource for physicists and engineers.

  17. Communications receivers principles and design

    CERN Document Server

    Rohde, Ulrich L; Zahnd, Hans

    2017-01-01

    This thoroughly updated guide offers comprehensive explanations of the science behind today’s radio receivers along with practical guidance on designing, constructing, and maintaining real-world communications systems. You will explore system planning, antennas and antenna coupling, amplifiers and gain control, filters, mixers, demodulation, digital communication, and the latest software defined radio (SDR) technology. Written by a team of telecommunication experts, Communications Receivers: Principles and Design, Fourth Edition, features technical illustrations, schematic diagrams, and detailed examples. Coverage includes: • Basic radio considerations • Radio receiver characteristics • Receiver system planning • Receiver implementation considerations • RF and baseband techniques for Software-Defined Radios • Transceiver SDR considerations • Antennas and antenna coupling • Mixers • Frequency sources and control • Ancillary receiver circuits • Performance measurement

  18. General principles of antimicrobial therapy.

    Science.gov (United States)

    Leekha, Surbhi; Terrell, Christine L; Edson, Randall S

    2011-02-01

    Antimicrobial agents are some of the most widely, and often injudiciously, used therapeutic drugs worldwide. Important considerations when prescribing antimicrobial therapy include obtaining an accurate diagnosis of infection; understanding the difference between empiric and definitive therapy; identifying opportunities to switch to narrow-spectrum, cost-effective oral agents for the shortest duration necessary; understanding drug characteristics that are peculiar to antimicrobial agents (such as pharmacodynamics and efficacy at the site of infection); accounting for host characteristics that influence antimicrobial activity; and in turn, recognizing the adverse effects of antimicrobial agents on the host. It is also important to understand the importance of antimicrobial stewardship, to know when to consult infectious disease specialists for guidance, and to be able to identify situations when antimicrobial therapy is not needed. By following these general principles, all practicing physicians should be able to use antimicrobial agents in a responsible manner that benefits both the individual patient and the community.

  19. Curriculum structure: principles and strategy.

    Science.gov (United States)

    Oliver, R; Kersten, H; Vinkka-Puhakka, H; Alpasan, G; Bearn, D; Cema, I; Delap, E; Dummer, P; Goulet, J P; Gugushe, T; Jeniati, E; Jerolimov, V; Kotsanos, N; Krifka, S; Levy, G; Neway, M; Ogawa, T; Saag, M; Sidlauskas, A; Skaleric, U; Vervoorn, M; White, D

    2008-02-01

    This report provides general guidelines for the structure of a curriculum, followed by specific advice on the principles of learning and teaching, the process of restructuring and change leadership and management. It provides examples of several educational philosophies, including vertical and horizontal integration. It discusses the use of competence, learning outcomes, level of degree and assessment and provides a number of recommendations. It does not seek to be prescriptive of time allocation to disciplines within a curriculum. Although this report has been written primarily for those who will develop an undergraduate curriculum, the information may be sufficiently generic to apply to the recent development in graduate entry ('shortened dental' or 'accelerated') courses and to postgraduate degree planning and higher education certificate or diploma courses for other dental care professionals (auxiliaries). The report may have a European bias as progress is made to converge and enhance educational standards in 29 countries with different educational approaches - a microcosm of global collaboration.

  20. Quantum retrodiction and causality principle

    International Nuclear Information System (INIS)

    Shirokov, M.I.

    1994-01-01

    Quantum mechanics is factually a predictive science. But quantum retrodiction may also be needed, e.g., for the experimental verification of the validity of the Schroedinger equation for the wave function in the past if the present state is given. It is shown that in the retrodictive analog of the prediction the measurement must be replaced by another physical process called the retromeasurement. In this process, the reduction of a state vector into eigenvectors of a measured observable must proceed in the opposite direction of time as compared to the usual reduction. Examples of such processes are unknown. Moreover, they are shown to be forbidden by the causality principle stating that the later event cannot influence the earlier one. So quantum retrodiction seems to be unrealizable. It is demonstrated that the approach to the retrodiction given by S.Watanabe and F.Belinfante must be considered as an unsatisfactory ersatz of retrodicting. 20 refs., 3 figs