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Sample records for surface complexation theory

  1. Zinc surface complexes on birnessite: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Kideok D.; Refson, Keith; Sposito, Garrison

    2009-01-05

    Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.

  2. Complexity Theory

    Science.gov (United States)

    Lee, William H K.

    2016-01-01

    A complex system consists of many interacting parts, generates new collective behavior through self organization, and adaptively evolves through time. Many theories have been developed to study complex systems, including chaos, fractals, cellular automata, self organization, stochastic processes, turbulence, and genetic algorithms.

  3. Operational Shock Complexity Theory

    Science.gov (United States)

    2005-05-26

    Theory : Recommendations For The National Strategy To Defeat Terrorism.” Student Issue Paper, Center for Strategic Leadership , US Army War College, July...Lens of Complexity Theory : Recommendations For The National Strategy To Defeat Terrorism.” (Student Issue Paper, Center for Strategic Leadership , US...planners managed to cause confusion in the enemy’s internal model by operating in an unexpected manner. 140 Glenn E. James, “Chaos Theory : The

  4. Complex function theory

    CERN Document Server

    Sarason, Donald

    2007-01-01

    Complex Function Theory is a concise and rigorous introduction to the theory of functions of a complex variable. Written in a classical style, it is in the spirit of the books by Ahlfors and by Saks and Zygmund. Being designed for a one-semester course, it is much shorter than many of the standard texts. Sarason covers the basic material through Cauchy's theorem and applications, plus the Riemann mapping theorem. It is suitable for either an introductory graduate course or an undergraduate course for students with adequate preparation. The first edition was published with the title Notes on Co

  5. Theories of computational complexity

    CERN Document Server

    Calude, C

    1988-01-01

    This volume presents four machine-independent theories of computational complexity, which have been chosen for their intrinsic importance and practical relevance. The book includes a wealth of results - classical, recent, and others which have not been published before.In developing the mathematics underlying the size, dynamic and structural complexity measures, various connections with mathematical logic, constructive topology, probability and programming theories are established. The facts are presented in detail. Extensive examples are provided, to help clarify notions and constructions. The lists of exercises and problems include routine exercises, interesting results, as well as some open problems.

  6. Surface-enhanced Raman scattering and density functional theory study of 1,4-benzenedithiol and its silver complexes.

    Science.gov (United States)

    Shao, Yangfan; Li, Chongyang; Feng, Yuanming; Lin, Wang

    2013-12-01

    This paper experimentally and theoretically investigated Raman and surface-enhanced Raman scattering (SERS) of 1,4-benzenedithiol (1,4-BDT). Density functional theory methods were used to study Raman scattering spectra of isolated 1,4-BDT and 1,4-BDT-Agn (n=2,4,6) complexes with B3LYP/6-311+g(d)(C,H,S)/Lanl2dz(Ag) basis set. A full assignment of the Raman spectrum of 1,4-BDT has been made based on the DFT analysis. The calculated data showed good agreement with experimental observations. The adsorption sites, metal cluster size, and HOMO-LUMO energies are discussed to give insight in the SERS mechanisms for 1,4-BDT molecules. Copyright © 2013 Elsevier B.V. All rights reserved.

  7. Predictive Surface Complexation Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, Dimitri A. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Earth and Planetary Sciences

    2016-11-29

    Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.

  8. Advances in computational complexity theory

    CERN Document Server

    Cai, Jin-Yi

    1993-01-01

    This collection of recent papers on computational complexity theory grew out of activities during a special year at DIMACS. With contributions by some of the leading experts in the field, this book is of lasting value in this fast-moving field, providing expositions not found elsewhere. Although aimed primarily at researchers in complexity theory and graduate students in mathematics or computer science, the book is accessible to anyone with an undergraduate education in mathematics or computer science. By touching on some of the major topics in complexity theory, this book sheds light on this burgeoning area of research.

  9. Complexity theory and financial regulation

    NARCIS (Netherlands)

    Battiston, Stefano; Farmer, J.D.; Flache, Andreas; Garlaschelli, Diego; Haldane, Andrew G.; Heesterbeek, Hans; Hommes, Cars; Jaeger, Carlo; May, Robert; Scheffer, Marten

    2016-01-01

    Traditional economic theory could not explain, much less predict, the near collapse of the financial system and its long-lasting effects on the global economy. Since the 2008 crisis, there has been increasing interest in using ideas from complexity theory to make sense of economic and financial

  10. Measurement of complex surfaces

    International Nuclear Information System (INIS)

    Brown, G.M.

    1993-05-01

    Several of the components used in coil fabrication involve complex surfaces and dimensions that are not well suited to measurements using conventional dimensional measuring equipment. Some relatively simple techniques that are in use in the SSCL Magnet Systems Division (MSD) for incoming inspection will be described, with discussion of their suitability for specific applications. Components that are submitted for MSD Quality Assurance (QA) dimensional inspection may be divided into two distinct categories; the first category involves components for which there is an approved drawing and for which all nominal dimensions are known; the second category involves parts for which 'reverse engineering' is required, the part is available but there are no available drawings or dimensions. This second category typically occurs during development of coil end parts and coil turn filler parts where it is necessary to manually shape the part and then measure it to develop the information required to prepare a drawing for the part

  11. Association theories for complex thermodynamics

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Rafiqul Gani

    2013-01-01

    of this review is two-fold: first to illustrate some of the significant capabilities of these association theories and why indeed they have already been extensively used and are expected to find even more applications in the future. The second and most important aspect of this review is to outline many...... applications. While specialized models can handle different cases, even complex ones, with the advent of powerful theories and computers there is the hope that a single or a few models could be suitable for a general modeling of complex thermodynamics. After more than 100 years with active use of thermodynamic...... models, we have now come to the understanding that simple one-fluid theories like the cubic equations of state or the various forms of local composition models will never be able to model a wide range of complex systems with sufficient accuracy. While various modern approaches have appeared, one very...

  12. Survey of random surface theory

    International Nuclear Information System (INIS)

    Froehlich, J.

    1985-01-01

    The author describes some recent results in random surface theory. Attention is focused on those developments which are relevant for a quantum theory of strings. Some general remarks on the status of mathematical quantum field theory are included at the beginning. (orig.)

  13. Surface chemistry theory and applications

    CERN Document Server

    Bikerman, J J

    2013-01-01

    Surface Chemistry Theory and Applications focuses on liquid-gas, liquid-liquid, solid-gas, solid-liquid, and solid-solid surfaces. The book first offers information on liquid-gas surfaces, including surface tension, measurement of surface tension, rate of capillarity rise, capillary attraction, bubble pressure and pore size, and surface tension and temperature. The text then ponders on liquid-liquid and solid-gas surfaces. Discussions focus on surface energy of solids, surface roughness and cleanness, adsorption of gases and vapors, adsorption hysteresis, interfacial tension, and interfacial t

  14. Holographic subregion complexity for singular surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bakhshaei, Elaheh [Isfahan University of Technology, Department of Physics, Isfahan (Iran, Islamic Republic of); Mollabashi, Ali [Institute for Research in Fundamental Sciences (IPM), School of Physics, Tehran (Iran, Islamic Republic of); Shirzad, Ahmad [Isfahan University of Technology, Department of Physics, Isfahan (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, Tehran (Iran, Islamic Republic of)

    2017-10-15

    Recently holographic prescriptions were proposed to compute the quantum complexity of a given state in the boundary theory. A specific proposal known as 'holographic subregion complexity' is supposed to calculate the complexity of a reduced density matrix corresponding to a static subregion. We study different families of singular subregions in the dual field theory and find the divergence structure and universal terms of holographic subregion complexity for these singular surfaces. We find that there are new universal terms, logarithmic in the UV cut-off, due to the singularities of a family of surfaces including a kink in (2 + 1) dimensions and cones in even dimensional field theories. We also find examples of new divergent terms such as squared logarithm and negative powers times the logarithm of the UV cut-off parameter. (orig.)

  15. Surface electrostatics: theory and computations

    KAUST Repository

    Chatzigeorgiou, G.; Javili, A.; Steinmann, P.

    2014-01-01

    are also expressed in a consistent manner. The theory is accompanied by numerical examples on porous materials using the finite-element method, where the influence of the surface electric permittivity on the electric displacement, the polarization stress

  16. Complex geometry and quantum string theory

    International Nuclear Information System (INIS)

    Belavin, A.A.; Knizhnik, V.G.

    1986-01-01

    Summation over closed oriented surfaces of genus p ≥ 2 (p - loop vacuum amplitudes in boson string theory) in a critical dimensions D=26 is reduced to integration over M p space of complex structures of Riemann surfaces of genus p. The analytic properties of the integration measure as a function of the complex coordinates on M p are studied. It is shown that the measure multiplied by (det Im τ-circumflex) 13 (τ-circumflex is the surface period matrix) is the square of the modulus of a function which is holomorphic on M p and does not vanish anywhere. The function has a second order pole at infinity of compactified space of moduli M p . These properties define the measure uniquely up to a constant multiple and this permits one to set up explicitformulae for p=2,3 in terms of the theta-constants. Power and logarithmic divergences connected with renormalization of the tachyon wave function and of the slope respectively are involved in the theory. Quantum geometry of critical strings turns out to be a complex geometry

  17. Machining of Complex Sculptured Surfaces

    CERN Document Server

    2012-01-01

    The machining of complex sculptured surfaces is a global technological topic in modern manufacturing with relevance in both industrialized and emerging in countries particularly within the moulds and dies sector whose applications include highly technological industries such as the automotive and aircraft industry. Machining of Complex Sculptured Surfaces considers new approaches to the manufacture of moulds and dies within these industries. The traditional technology employed in the manufacture of moulds and dies combined conventional milling and electro-discharge machining (EDM) but this has been replaced with  high-speed milling (HSM) which has been applied in roughing, semi-finishing and finishing of moulds and dies with great success. Machining of Complex Sculptured Surfaces provides recent information on machining of complex sculptured surfaces including modern CAM systems and process planning for three and five axis machining as well as explanations of the advantages of HSM over traditional methods ra...

  18. Surface electrostatics: theory and computations

    KAUST Repository

    Chatzigeorgiou, G.

    2014-02-05

    The objective of this work is to study the electrostatic response of materials accounting for boundary surfaces with their own (electrostatic) constitutive behaviour. The electric response of materials with (electrostatic) energetic boundary surfaces (surfaces that possess material properties and constitutive structures different from those of the bulk) is formulated in a consistent manner using a variational framework. The forces and moments that appear due to bulk and surface electric fields are also expressed in a consistent manner. The theory is accompanied by numerical examples on porous materials using the finite-element method, where the influence of the surface electric permittivity on the electric displacement, the polarization stress and the Maxwell stress is examined.

  19. Introduction to complex theory of differential equations

    CERN Document Server

    Savin, Anton

    2017-01-01

    This book discusses the complex theory of differential equations or more precisely, the theory of differential equations on complex-analytic manifolds. Although the theory of differential equations on real manifolds is well known – it is described in thousands of papers and its usefulness requires no comments or explanations – to date specialists on differential equations have not focused on the complex theory of partial differential equations. However, as well as being remarkably beautiful, this theory can be used to solve a number of problems in real theory, for instance, the Poincaré balayage problem and the mother body problem in geophysics. The monograph does not require readers to be familiar with advanced notions in complex analysis, differential equations, or topology. With its numerous examples and exercises, it appeals to advanced undergraduate and graduate students, and also to researchers wanting to familiarize themselves with the subject.

  20. Theory of complex potential scattering

    International Nuclear Information System (INIS)

    Kok, L.P.; Haeringen, H.v.

    1981-01-01

    We study the effect of the addition of a complex potential lambdaV/sub sep/ to an arbitrary Schroedinger operator H = H 0 +V on the singularities of the S matrix, as a function of lambda. Here V/sub sep/ is a separable interaction, and lambda is a complex coupling parameter. The paths of these singularities are determined to a great extent by certain saddle points in the momentum (or energy) plane. We explain certain critical phenomena recently reported in the literature. Associated with these saddles are branch-type singularities in the complex lambda plane, which are dynamical in origin. Some examples are discussed in detail

  1. Glass Durability Modeling, Activated Complex Theory (ACT)

    International Nuclear Information System (INIS)

    CAROL, JANTZEN

    2005-01-01

    atomic ratios is shown to represent the structural effects of the glass on the dissolution and the formation of activated complexes in the glass leached layer. This provides two different methods by which a linear glass durability model can be formulated. One based on the quasi- crystalline mineral species in a glass and one based on cation ratios in the glass: both are related to the activated complexes on the surface by the law of mass action. The former would allow a new Thermodynamic Hydration Energy Model to be developed based on the hydration of the quasi-crystalline mineral species if all the pertinent thermodynamic data were available. Since the pertinent thermodynamic data is not available, the quasi-crystalline mineral species and the activated complexes can be related to cation ratios in the glass by the law of mass action. The cation ratio model can, thus, be used by waste form producers to formulate durable glasses based on fundamental structural and activated complex theories. Moreover, glass durability model based on atomic ratios simplifies HLW glass process control in that the measured ratios of only a few waste components and glass formers can be used to predict complex HLW glass performance with a high degree of accuracy, e.g. an R 2 approximately 0.97

  2. Applications of surface analysis and surface theory in tribology

    Science.gov (United States)

    Ferrante, John

    1989-01-01

    Tribology, the study of adhesion, friction and wear of materials, is a complex field which requires a knowledge of solid state physics, surface physics, chemistry, material science, and mechanical engineering. It has been dominated, however, by the more practical need to make equipment work. With the advent of surface analysis and advances in surface and solid-state theory, a new dimension has been added to the analysis of interactions at tribological interfaces. In this paper the applications of tribological studies and their limitations are presented. Examples from research at the NASA Lewis Research Center are given. Emphasis is on fundamental studies involving the effects of monolayer coverage and thick films on friction and wear. A summary of the current status of theoretical calculations of defect energetics is presented. In addition, some new theoretical techniques which enable simplified quantitative calculations of adhesion, fracture, and friction are discussed.

  3. Chequered surfaces and complex matrices

    International Nuclear Information System (INIS)

    Morris, T.R.; Southampton Univ.

    1991-01-01

    We investigate a large-N matrix model involving general complex matrices. It can be reinterpreted as a model of two hermitian matrices with specific couplings, and as a model of positive definite hermitian matrices. Large-N perturbation theory generates dynamical triangulations in which the triangles can be chequered (i.e. coloured so that neighbours are opposite colours). On a sphere there is a simple relation between such triangulations and those generated by the single hermitian matrix model. For the torus (and a quartic potential) we solve the counting problem for the number of triangulations that cannot be quechered. The critical physics of chequered triangulations is the same as that of the hermitian matrix model. We show this explicitly by solving non-perturbatively pure two-dimensional ''chequered'' gravity. The interpretative framework given here applies to a number of other generalisations of the hermitian matrix model. (orig.)

  4. Complex geometry and string theory. Part 1

    International Nuclear Information System (INIS)

    Morozov, A.; Perelomov, A.

    1989-01-01

    Methods of calculation on the Reimann surfaces are given. The structure of determinant stratifications over spaces of the Riemann surface moduli is described. Obvious formulas for cross sections of the stratifications and for the Polyakov measure in the theory of closed boson strings are given

  5. Holographic complexity and noncommutative gauge theory

    Science.gov (United States)

    Couch, Josiah; Eccles, Stefan; Fischler, Willy; Xiao, Ming-Lei

    2018-03-01

    We study the holographic complexity of noncommutative field theories. The four-dimensional N=4 noncommutative super Yang-Mills theory with Moyal algebra along two of the spatial directions has a well known holographic dual as a type IIB supergravity theory with a stack of D3 branes and non-trivial NS-NS B fields. We start from this example and find that the late time holographic complexity growth rate, based on the "complexity equals action" conjecture, experiences an enhancement when the non-commutativity is turned on. This enhancement saturates a new limit which is exactly 1/4 larger than the commutative value. We then attempt to give a quantum mechanics explanation of the enhancement. Finite time behavior of the complexity growth rate is also studied. Inspired by the non-trivial result, we move on to more general setup in string theory where we have a stack of D p branes and also turn on the B field. Multiple noncommutative directions are considered in higher p cases.

  6. Quantum theory in complex Hilbert space

    International Nuclear Information System (INIS)

    Sharma, C.S.

    1988-01-01

    The theory of complexification of a real Hilbert space as developed by the author is scrutinized with the aim of explaining why quantum theory should be done in a complex Hilbert space in preference to real Hilbert space. It is suggested that, in order to describe periodic motions in stationary states of a quantum system, the mathematical object modelling a state of a system should have enough points in it to be able to describe explicit time dependence of a periodic motion without affecting the probability distributions of observables. Heuristic evidence for such an assumption comes from Dirac's theory of interaction between radiation and matter. If the assumption is adopted as a requirement on the mathematical model for a quantum system, then a real Hilbert space is ruled out in favour of a complex Hilbert space for a possible model for such a system

  7. Towards an Information Theory of Complex Networks

    CERN Document Server

    Dehmer, Matthias; Mehler, Alexander

    2011-01-01

    For over a decade, complex networks have steadily grown as an important tool across a broad array of academic disciplines, with applications ranging from physics to social media. A tightly organized collection of carefully-selected papers on the subject, Towards an Information Theory of Complex Networks: Statistical Methods and Applications presents theoretical and practical results about information-theoretic and statistical models of complex networks in the natural sciences and humanities. The book's major goal is to advocate and promote a combination of graph-theoretic, information-theoreti

  8. Complex Decision Making Theory and Practice

    CERN Document Server

    Qudrat-Ullah, Hassan; Spector, J Michael

    2007-01-01

    The increasingly complex environment of today's world, characterized by technological innovation and global communication, generates myriads of possible and actual interactions while limited physical and intellectual resources severely impinge on decision makers, be it in the public or private domains. At the core of the decision-making process is the need for quality information that allows the decision maker to better assess the impact of decisions in terms of outcomes, nonlinear feedback processes and time delays on the performance of the complex system invoked. This volume is a timely review on the principles underlying complex decision making, the handling of uncertainties in dynamic envrionments and of the various modeling approaches used. The book consists of five parts, each composed of several chapters: I: Complex Decision Making: Concepts, Theories and Empirical Evidence II: Tools and Techniques for Decision Making in Complex Environments and Systems III: System Dynamics and Agent-Based Modeling IV:...

  9. Complex Toda theories and twisted reality conditions

    International Nuclear Information System (INIS)

    Evans, J.M.

    1993-01-01

    The Toda equations (based on a finite-dimensional or affine Lie algebra of superalgebra) are discussed as integrable non-linear differential equations for a set of complex scalar fields. We show that such complex Toda fields can either be restricted to take real values in the standard way or else they can be subjected to a 'twisted' reality condition associated to any Z 2 symmetry of the Cartan matrix or Dynkin diagram of the underlying algebra. Different reality conditions give rise to different lagrangian field theories. In the conformal case, however, these theories have the same central charge, while in the affine case they have the same mass spectrum. The construction of N=2 superconformal theories based on the superalgebras A(n, n-1) is clarified, and a new class of conformal field theories with positive kinetic energy based on the superalgebras C(n) is presented. The ideas developed are also relevant to understanding solition solutions in affine Toda theories with imaginary coupling constant. (orig.)

  10. Computational Complexity of Combinatorial Surfaces

    NARCIS (Netherlands)

    Vegter, Gert; Yap, Chee K.

    1990-01-01

    We investigate the computational problems associated with combinatorial surfaces. Specifically, we present an algorithm (based on the Brahana-Dehn-Heegaard approach) for transforming the polygonal schema of a closed triangulated surface into its canonical form in O(n log n) time, where n is the

  11. Gender, Environment and the Theory of Complexity

    Directory of Open Access Journals (Sweden)

    Regina Célia Di Ciommo

    2003-01-01

    Full Text Available We use the theory of complexity to analise gender questions, showing that those are built by society in an exchange of interactions between nature and culture. The bioanthropological rootsand and the sociocultural characteristics contain different experiences, knowledge and wisdom, in a complex organization in which oposition does notmean extinction, and difference does not imply hierarchy. We can apply Morin’s “tetralogical ring” concept, which admits disorder, organization, order and interaction to the understanding of the impasse between masculine and feminine, humans and non-humans, towards a paradigmatic change in the social and environmental relations.

  12. Function theory of several complex variables

    CERN Document Server

    Krantz, Steven G

    2001-01-01

    The theory of several complex variables can be studied from several different perspectives. In this book, Steven Krantz approaches the subject from the point of view of a classical analyst, emphasizing its function-theoretic aspects. He has taken particular care to write the book with the student in mind, with uniformly extensive and helpful explanations, numerous examples, and plentiful exercises of varying difficulty. In the spirit of a student-oriented text, Krantz begins with an introduction to the subject, including an insightful comparison of analysis of several complex variables with th

  13. Increased complexity in aesthetic field theory

    International Nuclear Information System (INIS)

    Muraskin, M.; Ring, B.

    1977-01-01

    The program of looking for increased complexity within aesthetic field theory is continued. We study a solution with five planar maxima and minima. Another solution in which one counted 19 planar maxima and minima is also studied. This latter solution was obtained by modifying previous principles by allowing for an arbitrariness associated with the integration path in conjunction with the equation GAMMA/sub jk;1//sup i/ = 0

  14. An index of floodplain surface complexity

    Science.gov (United States)

    Scown, Murray W.; Thoms, Martin C.; DeJager, Nathan R.

    2016-01-01

    Floodplain surface topography is an important component of floodplain ecosystems. It is the primary physical template upon which ecosystem processes are acted out, and complexity in this template can contribute to the high biodiversity and productivity of floodplain ecosystems. There has been a limited appreciation of floodplain surface complexity because of the traditional focus on temporal variability in floodplains as well as limitations to quantifying spatial complexity. An index of floodplain surface complexity (FSC) is developed in this paper and applied to eight floodplains from different geographic settings. The index is based on two key indicators of complexity, variability in surface geometry (VSG) and the spatial organisation of surface conditions (SPO), and was determined at three sampling scales. FSC, VSG, and SPO varied between the eight floodplains and these differences depended upon sampling scale. Relationships between these measures of spatial complexity and seven geomorphological and hydrological drivers were investigated. There was a significant decline in all complexity measures with increasing floodplain width, which was explained by either a power, logarithmic, or exponential function. There was an initial rapid decline in surface complexity as floodplain width increased from 1.5 to 5 km, followed by little change in floodplains wider than 10 km. VSG also increased significantly with increasing sediment yield. No significant relationships were determined between any of the four hydrological variables and floodplain surface complexity.

  15. Riemann surfaces with boundaries and string theory

    International Nuclear Information System (INIS)

    Morozov, A.Yu.; Roslyj, A.A.

    1989-01-01

    A consideration of the cutting and joining operations for Riemann surfaces permits one to express the functional integral on a Riemann surface in terms of integrals over its pieces which are suarfaces with boundaries. This yields an expression for the determinant of the Laplacian on a Riemann surface in terms of Krichever maps for its pieces. Possible applications of the methods proposed to a study of the string perturbation theory in terms of an universal moduli space are mentioned

  16. Marked fatgraph complexes and surface automorphisms

    DEFF Research Database (Denmark)

    Kuno, Yusuke; Penner, Robert; Turaev, Vladimir

    2013-01-01

    Combinatorial aspects of the Torelli-Johnson-Morita theory of surface automorphisms are extended to certain subgroups of the mapping class groups. These subgroups are defined relative to a specified homomorphism from the fundamental group of the surface onto an arbitrary group $K$. For $K$ abelia...

  17. Complexity Theory and Network Centric Warfare

    Science.gov (United States)

    2003-09-01

    in Surface Growth. Cambridge University Press. Cambridge, UK. 10 MANDELBROT B (1997). Fractals and Scaling in Finance . Springer-Verlag. 11 TURNER A...to Econophysics; Correlations and Complexity in Finance . Cambridge University Press. Cambridge, UK. ADDITIONAL REFERENCE 14 PEITGEN H-O, JURGENS H...realms of the unknown. Defence thinkers everywhere are searching forward for the science and alchemy that will deliver operational success. CCRP

  18. Theories and simulations of complex social systems

    CERN Document Server

    Mago, Vijay

    2014-01-01

    Research into social systems is challenging due to their complex nature. Traditional methods of analysis are often difficult to apply effectively as theories evolve over time. This can be due to a lack of appropriate data, or too much uncertainty. It can also be the result of problems which are not yet understood well enough in the general sense so that they can be classified, and an appropriate solution quickly identified. Simulation is one tool that deals well with these challenges, fits in well with the deductive process, and is useful for testing theory. This field is still relatively new, and much of the work is necessarily innovative, although it builds upon a rich and varied foundation. There are a number of existing modelling paradigms being applied to complex social systems research. Additionally, new methods and measures are being devised through the process of conducting research. We expect that readers will enjoy the collection of high quality research works from new and accomplished researchers. ...

  19. Symmetry, Contingency, Complexity: Accommodating Uncertainty in Public Relations Theory.

    Science.gov (United States)

    Murphy, Priscilla

    2000-01-01

    Explores the potential of complexity theory as a unifying theory in public relations, where scholars have recently raised problems involving flux, uncertainty, adaptiveness, and loss of control. Describes specific complexity-based methodologies and their potential for public relations studies. Offers an account of complexity theory, its…

  20. Complexation of carboxylate on smectite surfaces.

    Science.gov (United States)

    Liu, Xiandong; Lu, Xiancai; Zhang, Yingchun; Zhang, Chi; Wang, Rucheng

    2017-07-19

    We report a first principles molecular dynamics (FPMD) study of carboxylate complexation on clay surfaces. By taking acetate as a model carboxylate, we investigate its inner-sphere complexes adsorbed on clay edges (including (010) and (110) surfaces) and in interlayer space. Simulations show that acetate forms stable monodentate complexes on edge surfaces and a bidentate complex with Ca 2+ in the interlayer region. The free energy calculations indicate that the complexation on edge surfaces is slightly more stable than in interlayer space. By integrating pK a s and desorption free energies of Al coordinated water calculated previously (X. Liu, X. Lu, E. J. Meijer, R. Wang and H. Zhou, Geochim. Cosmochim. Acta, 2012, 81, 56-68; X. Liu, J. Cheng, M. Sprik, X. Lu and R. Wang, Geochim. Cosmochim. Acta, 2014, 140, 410-417), the pH dependence of acetate complexation has been revealed. It shows that acetate forms inner-sphere complexes on (110) in a very limited mildly acidic pH range while it can complex on (010) in the whole common pH range. The results presented in this study form a physical basis for understanding the geochemical processes involving clay-organics interactions.

  1. BRST quantization of superconformal theories on higher genus Riemann surfaces

    International Nuclear Information System (INIS)

    Leman Kuang

    1992-01-01

    A complex contour integral method is constructed and applied to the Becchi-Rouet-Stora-Tyutin (BRST) quantization procedure of string theories on higher genus Riemann surfaces with N=0 and 1 Krichever-Novikov (KN) algebras. This method makes calculations very simple. It is shown that the critical spacetime dimension of the string theories on a genus-g Riemann surface equals that of the string theories on a genus-zero Riemann surface, and that the 'Regge intercepts' in the genus-g case are α(g)=1-3/4g-9/8g 2 and 1/2-3/4g-17/16g 2 for bosonic strings and superstrings, respectively. (orig.)

  2. Geometric Measure Theory and Minimal Surfaces

    CERN Document Server

    Bombieri, Enrico

    2011-01-01

    W.K. ALLARD: On the first variation of area and generalized mean curvature.- F.J. ALMGREN Jr.: Geometric measure theory and elliptic variational problems.- E. GIUSTI: Minimal surfaces with obstacles.- J. GUCKENHEIMER: Singularities in soap-bubble-like and soap-film-like surfaces.- D. KINDERLEHRER: The analyticity of the coincidence set in variational inequalities.- M. MIRANDA: Boundaries of Caciopoli sets in the calculus of variations.- L. PICCININI: De Giorgi's measure and thin obstacles.

  3. Theory of quasiparticle surface states in semiconductor surfaces

    International Nuclear Information System (INIS)

    Hybertsen, M.S.; Louie, S.G.

    1988-01-01

    A first-principles theory of the quasiparticle surface-state energies on semiconductor surfaces is developed. The surface properties are calculated using a repeated-slab geometry. Many-body effects due to the electron-electron interaction are represented by the electron self-energy operator including the full surface Green's function and local fields and dynamical screening effects in the Coulomb interaction. Calculated surface-state energies for the prototypical Si(111):As and Ge(111):As surfaces are presented. The calculated energies and dispersions for the occupied surface states (resonances) are in excellent agreement with recent angle-resolved photoemission data. Predictions are made for the position of empty surface states on both surfaces which may be experimentally accessible. The resulting surface state gap at Gamma-bar for Si(111):As agrees with recent scanning-tunneling-spectroscopy measurements. Comparison of the present results to eigenvalues from the local-density-functional calculation reveals substantial corrections for the gaps between empty and occupied surface states. This correction is found to depend on the character of the surface states involved

  4. Lattice topological field theory on nonorientable surfaces

    International Nuclear Information System (INIS)

    Karimipour, V.; Mostafazadeh, A.

    1997-01-01

    The lattice definition of the two-dimensional topological quantum field theory [Fukuma et al., Commun. Math. Phys. 161, 157 (1994)] is generalized to arbitrary (not necessarily orientable) compact surfaces. It is shown that there is a one-to-one correspondence between real associative *-algebras and the topological state sum invariants defined on such surfaces. The partition and n-point functions on all two-dimensional surfaces (connected sums of the Klein bottle or projective plane and g-tori) are defined and computed for arbitrary *-algebras in general, and for the group ring A=R[G] of discrete groups G, in particular. copyright 1997 American Institute of Physics

  5. Morphodynamics: Ergodic theory of complex systems

    International Nuclear Information System (INIS)

    Fivaz, R.

    1993-01-01

    Morphodynamics is a general theory of stationary complex systems, such as living systems, or mental and social systems; it is based on the thermodynamics of physical systems and built on the same lines. By means of the ergodic hypothesis, thermodynamics is known to connect the particle dynamics to the emergence of order parameters in the equations of state. In the same way, morphodynamics connects order parameters to the emergence of higher level variables; through recurrent applications of the ergodic hypothesis, a hierarchy of equations of state is established which describes a series of successive levels of organization. The equations support a cognitivist interpretation that leads to general principles of evolution; the principles determine the spontaneous and irreversible complexification of systems living in their natural environment. 19 refs

  6. E-string theory on Riemann surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hee-Cheol; Vafa, Cumrun [Jefferson Physical Laboratory, Harvard University, Cambridge, MA (United States); Razamat, Shlomo S. [Physics Department, Technion, Haifa (Israel); Zafrir, Gabi [Kavli IPMU (WPI), UTIAS, the University of Tokyo, Kashiwa, Chiba (Japan)

    2018-01-15

    We study compactifications of the 6d E-string theory, the theory of a small E{sub 8} instanton, to four dimensions. In particular we identify N = 1 field theories in four dimensions corresponding to compactifications on arbitrary Riemann surfaces with punctures and with arbitrary non-abelian flat connections as well as fluxes for the abelian sub-groups of the E{sub 8} flavor symmetry. This sheds light on emergent symmetries in a number of 4d N = 1 SCFTs (including the 'E7 surprise' theory) as well as leads to new predictions for a large number of 4-dimensional exceptional dualities and symmetries. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Nodal aberration theory applied to freeform surfaces

    Science.gov (United States)

    Fuerschbach, Kyle; Rolland, Jannick P.; Thompson, Kevin P.

    2014-12-01

    When new three-dimensional packages are developed for imaging optical systems, the rotational symmetry of the optical system is often broken, changing its imaging behavior and making the optical performance worse. A method to restore the performance is to use freeform optical surfaces that compensate directly the aberrations introduced from tilting and decentering the optical surfaces. In order to effectively optimize the shape of a freeform surface to restore optical functionality, it is helpful to understand the aberration effect the surface may induce. Using nodal aberration theory the aberration fields induced by a freeform surface in an optical system are explored. These theoretical predications are experimentally validated with the design and implementation of an aberration generating telescope.

  8. Enumeration of RNA complexes via random matrix theory.

    Science.gov (United States)

    Andersen, Jørgen E; Chekhov, Leonid O; Penner, Robert C; Reidys, Christian M; Sułkowski, Piotr

    2013-04-01

    In the present article, we review a derivation of the numbers of RNA complexes of an arbitrary topology. These numbers are encoded in the free energy of the Hermitian matrix model with potential V(x)=x2/2-stx/(1-tx), where s and t are respective generating parameters for the number of RNA molecules and hydrogen bonds in a given complex. The free energies of this matrix model are computed using the so-called topological recursion, which is a powerful new formalism arising from random matrix theory. These numbers of RNA complexes also have profound meaning in mathematics: they provide the number of chord diagrams of fixed genus with specified numbers of backbones and chords as well as the number of cells in Riemann's moduli spaces for bordered surfaces of fixed topological type.

  9. A survey on classical minimal surface theory

    CERN Document Server

    Meeks, William H

    2012-01-01

    Meeks and Pérez present a survey of recent spectacular successes in classical minimal surface theory. The classification of minimal planar domains in three-dimensional Euclidean space provides the focus of the account. The proof of the classification depends on the work of many currently active leading mathematicians, thus making contact with much of the most important results in the field. Through the telling of the story of the classification of minimal planar domains, the general mathematician may catch a glimpse of the intrinsic beauty of this theory and the authors' perspective of what is happening at this historical moment in a very classical subject. This book includes an updated tour through some of the recent advances in the theory, such as Colding-Minicozzi theory, minimal laminations, the ordering theorem for the space of ends, conformal structure of minimal surfaces, minimal annular ends with infinite total curvature, the embedded Calabi-Yau problem, local pictures on the scale of curvature and t...

  10. Quantum Yang-Mills theory of Riemann surfaces and conformal field theory

    International Nuclear Information System (INIS)

    Killingback, T.P.

    1989-01-01

    It is shown that Yang-Mills theory on a smooth surface, when suitably quantized, is a topological quantum field theory. This topological gauge theory is intimately related to two-dimensional conformal field theory. It is conjectured that all conformal field theories may be obtained from Yang-Mills theory on smooth surfaces. (orig.)

  11. Recent developments in the theory of positrons at surfaces

    International Nuclear Information System (INIS)

    Walker, A.B.

    1989-01-01

    Positron beams of ever brighter intensity are now establishing themselves as a novel surface probe enabling a wide variety of spectroscopies. The production of high positron intensities and exploitation of the beams depends critically on our understanding of the complex behaviour of positrons at and near surfaces. I will review progress on the theory of positron-surface interactions and of the implantation and diffusion of low energy positrons. Applications of this theory to a variety of experimental techniques such as ACAR (Angular Correlation by Annihilation Radiation) spectra, angle resolved positronium (Ps) spectroscopy, REPELS (Reemitted Positron Energy Loss Spectroscopy), LEPD (Low Energy Positron Diffraction) and measurements of defect profiles will be discussed. 24 refs. (author)

  12. Surface-complexation models for sorption onto heterogeneous surfaces

    International Nuclear Information System (INIS)

    Harvey, K.B.

    1997-10-01

    This report provides a description of the discrete-logK spectrum model, together with a description of its derivation, and of its place in the larger context of surface-complexation modelling. The tools necessary to apply the discrete-logK spectrum model are discussed, and background information appropriate to this discussion is supplied as appendices. (author)

  13. A nucleation theory of cell surface capping

    International Nuclear Information System (INIS)

    Coutsias, E.A.; Wester, M.J.; Perelson, A.S.

    1997-01-01

    We propose a new theory of cell surface capping based on the principles of nucleation. When antibody interacts with cell surface molecules, the molecules initially form small aggregates called patches that later coalesce into a large aggregate called a cap. While a cap can form by patches being pulled together by action of the cell''s cytoskeleton, in the case of some molecules, disruption of the cytoskeleton does not prevent cap formation. Diffusion of large aggregates on a cell surface is slow, and thus we propose that a cap can form solely through the diffusion of small aggregates containing just one or a few cell surface molecules. Here we consider the extreme case in which single molecules are mobile, but aggregates of all larger sizes are immobile. We show that a set of patches in equilibrium with a open-quotes seaclose quotes of free cell surface molecules can undergo a nucleation-type phase transition in which the largest patch will bind free cell surface molecules, deplete the concentration of such molecules in the open-quotes seaclose quotes and thus cause the other patches to shrink in size. We therefore show that a cap can form without patches having to move, collide with each other, and aggregate

  14. Electrodynamics as a theory of interacting complex charges

    International Nuclear Information System (INIS)

    Akeyo Omolo, Joseph

    2003-04-01

    In this paper, we formulate a general theory of electrodynamics which incorporates both electric and magnetic charges. The mathematical origin of a second vector potential and magnetic charge is established. Electrodynamics is then reformulated in complex form as a theory of complex charges moving in a complex force field. This provides the framework for complex charged particle interactions as a generalization of Schwinger's theory of dyon-dyon interactions. The concept of duality transformation relating electric and magnetic charge spaces is developed within the general framework of electrodynamics in complex form. (author)

  15. COMPLEX SURFACE HARDENING OF STEEL ARTICLES

    Directory of Open Access Journals (Sweden)

    A. V. Kovalchuk

    2014-01-01

    Full Text Available The method of complex surface hardening of steel detailswas designed. The method is a compound of two processes of hardening: chemical heat treatment and physical vapor deposition (PVD of the coating. The result, achieved in this study is much higher, than in other work on this topic and is cumulative. The method designed can be used in mechanical engineering, medicine, energetics and is perspective for military and space technologies.

  16. Formulation and applications of complex network theory

    Science.gov (United States)

    Park, Juyong

    In recent years, there has been a great surge of interest among physicists in modeling social, technological, or biological systems as networks. Analyses of large-scale networks such as the Internet have led to discoveries of many unexpected network properties, including power-law degree distributions. These discoveries have prompted physicists to devise novel ways to model networks, both computational and theoretical. In this dissertation, we present several network models and their applications. First, we study the theory of Exponential Random Graphs. We derive it from the principle of maximum entropy, thereby showing that it is the equivalent of the Gibbs ensemble for networks. Using tools of statistical physics, we solve well-known and new examples that include power-law networks and the two-star model. Our solutions confirm the existence of a first-order phase transition for the latter whose exact behavior has not been presented previously. We also study degree correlations and clustering in networks. Degrees of adjacent vertices are positively correlated in social networks, whereas they are negatively correlated in other types of networks. We demonstrate that a negative degree correlation is a more natural state of a network, and therefore that social networks are an exception. We argue that variations in the number of vertices in social groups cause positive degree correlations, and analyze a model that incorporates such a mechanism. The model indeed shows a high level of degree correlation and clustering that is similar in value to those of real networks. Finally, we develop algorithms for ranking vertices in networks that represent pairwise comparisons. The first algorithm is based on the familiar concept of indirect wins and losses. The second algorithm is based on the concept of retrodictive accuracy, which is maximized by positioning as many winners above the losers as possible. We compare the rankings of American college football teams generated by our

  17. Antimonene: Experiments and theory of surface conductivity

    Science.gov (United States)

    Palacios, Juan Jose; Ares, Pablo; Pakdel, Sahar; Paz, Wendel; Zamora, Felix; Gomez-Herrero, Julio

    Very recently antimony has been demonstrated to be amenable to standard exfoliation procedures opening the possibility of studying the electronic properties of isolated few-layers flakes of this material, a.k.a. antimonene. Antimony is a topological semimetal, meaning that its electronic structure presents spin-split helical states (or Dirac cones) on the surface, but it is still trivially metallic in bulk. Antimonene, on the other hand, may present a much reduced electronic bulk contribution for a small number of layers. A novel technique to make electrical contacts on the surface of individual thin flakes (5-10 monolayers) has allowed us to measure the (surface) conductivity of these in ambient conditions. Our measurements show a high conductivity in the range of 1 - 2e2 / h , which we attribute to the surface Dirac electrons. We have also carried out theoretical work to address the origin of this value, in particular, the importance of scattering between the Dirac electrons and the bulk bands. Our calculations are based on density functional theory for the electronic structure and Kubo formalism for the conductivity, the latter considering random disorder and the presence of water. Ministerio de Economia y Competitividad, Grant FIS2016-80434-P.

  18. Alkali-crown ether complexes at metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Thontasen, Nicha; Deng, Zhitao; Rauschenbach, Stephan [Max Planck Institute for Solid State Research, Stuttgart (Germany); Levita, Giacomo [University of Trieste, Trieste (Italy); Malinowski, Nikola [Max Planck Institute for Solid State Research, Stuttgart (Germany); Bulgarian Academy of Sciences, Sofia (Bulgaria); Kern, Klaus [Max Planck Institute for Solid State Research, Stuttgart (Germany); EPFL, Lausanne (Switzerland)

    2010-07-01

    Crown ethers are polycyclic ethers which, in solution, selectively bind cations depending on the size of the ring cavity. The study of a single host-guest complex is highly desirable in order to reveal the characteristics of these specific interactions at the atomic scale. Such detailed investigation is possible at the surface where high resolution imaging tools like scanning tunneling microscopy (STM) can be applied. Here, electrospray ion beam deposition (ES-IBD) is employed for the deposition of Dibenzo-24-crown-8 (DB24C8)-H{sup +}, -Na{sup +} and -Cs{sup +} complexes on a solid surface in ultrahigh vacuum (UHV). Where other deposition techniques have not been successful, this deposition technique combines the advantages of solution based preparation of the complex ions with a highly clean and controlled deposition in UHV. Single molecular structures and the cation-binding of DB24C8 at the surface are studied in situ by STM and MALDI-MS (matrix assisted laser desorption ionization mass spectrometry). The internal structure of the complex, i.e. ring and cavity, is observable only when alkali cations are incorporated. The BD24C8-H{sup +} complex in contrast appears as a compact feature. This result is in good agreement with theoretical models based on density functional theory calculations.

  19. Localized Donaldson-Thomas theory of surfaces

    DEFF Research Database (Denmark)

    Gholampour, Amin; Sheshmani, Artan; Yau, Shing-Tung

    2017-01-01

    Let S be a projective simply connected complex surface and  be a line bundle on S. We study the moduli space of stable compactly supported 2-dimensional sheaves on the total spaces of . The moduli space admits a ℂ∗-action induced by scaling the fibers of . We identify certain components of the......  is the canonical bundle of S, the Vafa-Witten invariants defined recently by Tanaka-Thomas, can be extracted from these localized DT invariants. VW invariants are expected to have modular properties as predicted by S-duality....

  20. Complex analysis a modern first course in function theory

    CERN Document Server

    Muir, Jerry R

    2015-01-01

    A thorough introduction to the theory of complex functions emphasizing the beauty, power, and counterintuitive nature of the subject Written with a reader-friendly approach, Complex Analysis: A Modern First Course in Function Theory features a self-contained, concise development of the fundamental principles of complex analysis. After laying groundwork on complex numbers and the calculus and geometric mapping properties of functions of a complex variable, the author uses power series as a unifying theme to define and study the many rich and occasionally surprising properties of analytic fun

  1. Instruction sequences and non-uniform complexity theory

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    2008-01-01

    We develop theory concerning non-uniform complexity in a setting in which the notion of single-pass instruction sequence considered in program algebra is the central notion. We define counterparts of the complexity classes P/poly and NP/poly and formulate a counterpart of the complexity theoretic

  2. Constructivist learning theories and complex learning environments

    NARCIS (Netherlands)

    R-J. Simons; Dr. S. Bolhuis

    2004-01-01

    Learning theories broadly characterised as constructivist, agree on the importance to learning of the environment, but differ on what exactly it is that constitutes this importance. Accordingly, they also differ on the educational consequences to be drawn from the theoretical perspective. Cognitive

  3. A scrapbook of complex curve theory

    CERN Document Server

    Clemens, C Herbert

    1980-01-01

    This is a book of "impressions" of a journey through the theory of com­ plex algebraic curves. It is neither self-contained, balanced, nor particularly tightly organized. As with any notebook made on a journey, what appears is that which strikes the writer's fancy. Some topics appear because of their compelling intrinsic beauty. Others are left out because, for all their impor­ tance, the traveler found them boring or was too dull or lazy to give them their due. Looking back at the end of the journey, one can see that a common theme in fact does emerge, as is so often the case; that theme is the theory of theta functions. In fact very much of the material in the book is prepara­ tion for our study of the final topic, the so-called Schottky problem. More than once, in fact, we tear ourselves away from interesting topics leading elsewhere and return to our main route.

  4. Structure, Agency, Complexity Theory and Interdisciplinary Research in Education Studies

    Science.gov (United States)

    Smith, John A.

    2013-01-01

    This article argues that Education Studies needs to develop its existing interdisciplinarity understanding of structures and agencies by giving greater attention to the modern process theories of self-organisation in the physical, biological, psychological and social sciences, sometimes given the umbrella term "complexity theory". The…

  5. Degenerate conformal theories on higher-genus surfaces

    International Nuclear Information System (INIS)

    Gerasimov, A.A.

    1989-01-01

    Two-dimensional degenerate field theories on higher-genus surfaces are investigated. Objects are built on the space of moduli, whose linear combinations are hypothetically conformal blocks in degenerate theories

  6. Complexity Theory and CALL Curriculum in Foreign Language Learning

    Directory of Open Access Journals (Sweden)

    Hassan Soleimani

    2014-05-01

    Full Text Available Complexity theory literally indicates the complexity of a system, behavior, or a process. Its connotative meaning, while, implies dynamism, openness, sensitivity to initial conditions and feedback, and adaptation properties of a system. Regarding English as a Foreign/ Second Language (EFL/ESL this theory emphasizes on the complexity of the process of teaching and learning, including all the properties of a complex system. The purpose of the current study is to discuss the role of CALL as a modern technology in simplifying the process of teaching and learning a new language while integrating into the complexity theory. Nonetheless, the findings obtained from reviewing previously conducted studies in this field confirmed the usefulness of CALL curriculum in EFL/ESL contexts. These findings can also provide pedagogical implications for employing computer as an effective teaching and learning tool.

  7. Ecosystemic Complexity Theory of Conflict: Understanding the Fog of Conflict

    Science.gov (United States)

    Brack, Greg; Lassiter, Pamela S.; Hill, Michele B.; Moore, Sarah A.

    2011-01-01

    Counselors often engage in conflict mediation in professional practice. A model for understanding the complex and subtle nature of conflict resolution is presented. The ecosystemic complexity theory of conflict is offered to assist practitioners in navigating the fog of conflict. Theoretical assumptions are discussed with implications for clinical…

  8. Using activity theory to study cultural complexity in medical education

    NARCIS (Netherlands)

    Frambach, J.M.; Driessen, E.W.; Vleuten, C.P.M. van der

    2014-01-01

    There is a growing need for research on culture, cultural differences and cultural effects of globalization in medical education, but these are complex phenomena to investigate. Socio-cultural activity theory seems a useful framework to study cultural complexity, because it matches current views on

  9. Using activity theory to study cultural complexity in medical education

    NARCIS (Netherlands)

    Frambach, Janneke M; Driessen, Erik W; van der Vleuten, Cees P M

    There is a growing need for research on culture, cultural differences and cultural effects of globalization in medical education, but these are complex phenomena to investigate. Socio-cultural activity theory seems a useful framework to study cultural complexity, because it matches current views on

  10. Taxonomy for complexity theory in the context of maternity care

    NARCIS (Netherlands)

    Nieuwenhuize, M.; Downe, S.; Gottfreðsdóttir, H.; Rijnders, M.; Preez, A. du; Vaz Rebelo, P.

    2015-01-01

    Background The linear focus of ‘normal science’ is unable toadequately take account of the complex interactions that direct health care systems. There is a turn towards complexity theory as a more appropriate framework for understanding system behaviour. However, a comprehensive taxonomy for

  11. Theory of electronic excitations: a complex story

    International Nuclear Information System (INIS)

    Reinig, L.

    2014-01-01

    The interaction of radiation with matter is a challenge for condensed matter physics. Indeed, it consists in understanding how a collective system of about 10 23 electrons reacts to a perturbation. The difficulty lays in the fact that the electrons are not independent and the correlations between electrons appear for instance in the complexity of the energy spectra of the electrons released in the photon-induced emission process. It is unrealistic to solve the multi-particle Schroedinger equation that describes the behaviour of 10 23 electrons, the challenge is to find adequate mathematical models and approximations that contains the physics we want to study. Feynman diagrams are used to interpret the equations more easily

  12. Using activity theory to study cultural complexity in medical education.

    Science.gov (United States)

    Frambach, Janneke M; Driessen, Erik W; van der Vleuten, Cees P M

    2014-06-01

    There is a growing need for research on culture, cultural differences and cultural effects of globalization in medical education, but these are complex phenomena to investigate. Socio-cultural activity theory seems a useful framework to study cultural complexity, because it matches current views on culture as a dynamic process situated in a social context, and has been valued in diverse fields for yielding rich understandings of complex issues and key factors involved. This paper explains how activity theory can be used in (cross-)cultural medical education research. We discuss activity theory's theoretical background and principles, and we show how these can be applied to the cultural research practice by discussing the steps involved in a cross-cultural study that we conducted, from formulating research questions to drawing conclusions. We describe how the activity system, the unit of analysis in activity theory, can serve as an organizing principle to grasp cultural complexity. We end with reflections on the theoretical and practical use of activity theory for cultural research and note that it is not a shortcut to capture cultural complexity: it is a challenge for researchers to determine the boundaries of their study and to analyze and interpret the dynamics of the activity system.

  13. Toward a Definition of Complexity for Quantum Field Theory States.

    Science.gov (United States)

    Chapman, Shira; Heller, Michal P; Marrochio, Hugo; Pastawski, Fernando

    2018-03-23

    We investigate notions of complexity of states in continuous many-body quantum systems. We focus on Gaussian states which include ground states of free quantum field theories and their approximations encountered in the context of the continuous version of the multiscale entanglement renormalization ansatz. Our proposal for quantifying state complexity is based on the Fubini-Study metric. It leads to counting the number of applications of each gate (infinitesimal generator) in the transformation, subject to a state-dependent metric. We minimize the defined complexity with respect to momentum-preserving quadratic generators which form su(1,1) algebras. On the manifold of Gaussian states generated by these operations, the Fubini-Study metric factorizes into hyperbolic planes with minimal complexity circuits reducing to known geodesics. Despite working with quantum field theories far outside the regime where Einstein gravity duals exist, we find striking similarities between our results and those of holographic complexity proposals.

  14. Toward a Definition of Complexity for Quantum Field Theory States

    Science.gov (United States)

    Chapman, Shira; Heller, Michal P.; Marrochio, Hugo; Pastawski, Fernando

    2018-03-01

    We investigate notions of complexity of states in continuous many-body quantum systems. We focus on Gaussian states which include ground states of free quantum field theories and their approximations encountered in the context of the continuous version of the multiscale entanglement renormalization ansatz. Our proposal for quantifying state complexity is based on the Fubini-Study metric. It leads to counting the number of applications of each gate (infinitesimal generator) in the transformation, subject to a state-dependent metric. We minimize the defined complexity with respect to momentum-preserving quadratic generators which form s u (1 ,1 ) algebras. On the manifold of Gaussian states generated by these operations, the Fubini-Study metric factorizes into hyperbolic planes with minimal complexity circuits reducing to known geodesics. Despite working with quantum field theories far outside the regime where Einstein gravity duals exist, we find striking similarities between our results and those of holographic complexity proposals.

  15. Linking Complexity and Sustainability Theories: Implications for Modeling Sustainability Transitions

    Directory of Open Access Journals (Sweden)

    Camaren Peter

    2014-03-01

    Full Text Available In this paper, we deploy a complexity theory as the foundation for integration of different theoretical approaches to sustainability and develop a rationale for a complexity-based framework for modeling transitions to sustainability. We propose a framework based on a comparison of complex systems’ properties that characterize the different theories that deal with transitions to sustainability. We argue that adopting a complexity theory based approach for modeling transitions requires going beyond deterministic frameworks; by adopting a probabilistic, integrative, inclusive and adaptive approach that can support transitions. We also illustrate how this complexity-based modeling framework can be implemented; i.e., how it can be used to select modeling techniques that address particular properties of complex systems that we need to understand in order to model transitions to sustainability. In doing so, we establish a complexity-based approach towards modeling sustainability transitions that caters for the broad range of complex systems’ properties that are required to model transitions to sustainability.

  16. A theory of surface enrichment in ordered alloys

    NARCIS (Netherlands)

    Santen, van R.A.; Sachtler, W.M.H.

    1974-01-01

    A simple theory was developed to explain exptl. data on surface enrichment in Pt3Sn. The computed surface enrichment is in accord with exptl. findings. The theory predicts that in the Pt3Sn system enrichment occurs by interchange of atoms of the element with the lower heat of sublimation from the

  17. Aims and accomplishments of surface theory

    International Nuclear Information System (INIS)

    Feibelman, P.J.

    1979-01-01

    The goals of surface science include the understanding of surface structure, transport and chemistry. However, present activities are mainly focussed on the most basic problem, viz., what are the constituents of a given surface and where are they located. Theorists are approaching this surface characterization problem from two sides. To make better use of the data available from the many experimental surface probes, an understanding of the force laws which govern the motion of probe-particles near surfaces is being developed, and the relation between the excitation and ground state spectra of a solid are being studied. In order to develop a predictive capability regarding surface structure, a variety of intrinsic surface properties are being studied, including the nature of bonds at transition metal surfaces, the meaning of bond locality in extended systems, and the electronic factors underlying the forces which govern surface geometry. These studies often raise technical issues such as the validity of using local exchange-correlation potentials and the applicability of cluster calculations to the analysis of extended surface situations, which, however, should not obscure the main thrust of current work - empirical and predictive surface structure determination. These points are illustrated with examples from recent research and ways in which experimental surface work might assist theoretical efforts are indicated

  18. Theory and experiments on surface diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Silvestri, W.L.

    1998-11-01

    The following topics were dealt with: adatom formation and self-diffusion on the Ni(100) surface, helium atom scattering measurements, surface-diffusion parameter measurements, embedded atom method calculations.

  19. Energy-momentum complex in Moeller's tetrad theory of gravitation

    International Nuclear Information System (INIS)

    Mikhail, F.I.; Lashin, E.I.

    1991-08-01

    Moeller's tetrad theory of gravitation is examined with regard to the energy-momentum complex. The energy-momentum complex as well as the superpotential associated with Moeller's theory are derived. Moeller's field equations are solved in the case of ''general'' spherical symmetry. Two different solutions, giving rise to the same metric, are obtained. The energy associated with one solution is found to be twice the energy associated with the other. An avenue out of this inconsistency is suggested. (author). 20 refs, 1 tab

  20. Complexity Leadership Theory: A United States Marine Corps Historical Overlay

    Science.gov (United States)

    2017-05-25

    DD-MM-YYYY) 23-04-2017 2. REPORT TYPE Master’s Thesis 3. DATES COVERED (From - To) JUN 2016 – MAY 2017 4. TITLE AND SUBTITLE Complexity...Monograph Title : Complexity Leadership Theory : A United States Marine Corps Historical Overlay Approved by...General Ridgway’s Success in Korea.” Master’s thesis , United States Army Command and General Staff College, 2010. Diana, Gabriel. “Vision, Education

  1. On Born's deformed reciprocal complex gravitational theory and noncommutative gravity

    International Nuclear Information System (INIS)

    Castro, Carlos

    2008-01-01

    Born's reciprocal relativity in flat spacetimes is based on the principle of a maximal speed limit (speed of light) and a maximal proper force (which is also compatible with a maximal and minimal length duality) and where coordinates and momenta are unified on a single footing. We extend Born's theory to the case of curved spacetimes and construct a deformed Born reciprocal general relativity theory in curved spacetimes (without the need to introduce star products) as a local gauge theory of the deformed Quaplectic group that is given by the semi-direct product of U(1,3) with the deformed (noncommutative) Weyl-Heisenberg group corresponding to noncommutative generators [Z a ,Z b ]≠0. The Hermitian metric is complex-valued with symmetric and nonsymmetric components and there are two different complex-valued Hermitian Ricci tensors R μν ,S μν . The deformed Born's reciprocal gravitational action linear in the Ricci scalars R,S with Torsion-squared terms and BF terms is presented. The plausible interpretation of Z μ =E μ a Z a as noncommuting p-brane background complex spacetime coordinates is discussed in the conclusion, where E μ a is the complex vielbein associated with the Hermitian metric G μν =g (μν) +ig [μν] =E μ a E-bar ν b η ab . This could be one of the underlying reasons why string-theory involves gravity

  2. Enumeration of RNA complexes via random matrix theory

    DEFF Research Database (Denmark)

    Andersen, Jørgen E; Chekhov, Leonid O.; Penner, Robert C

    2013-01-01

    molecules and hydrogen bonds in a given complex. The free energies of this matrix model are computed using the so-called topological recursion, which is a powerful new formalism arising from random matrix theory. These numbers of RNA complexes also have profound meaning in mathematics: they provide......In the present article, we review a derivation of the numbers of RNA complexes of an arbitrary topology. These numbers are encoded in the free energy of the Hermitian matrix model with potential V(x)=x(2)/2 - stx/(1 - tx), where s and t are respective generating parameters for the number of RNA...

  3. Quantum field theory near surfaces of discontinuity

    International Nuclear Information System (INIS)

    Onishi, H.T.

    1981-01-01

    This work deals with the problem of a quantized scalar field propagating near a surface of discontinuity. The proper time formalism is employed to express the Green's function and stress tensor as proper time integrals of a transformation function. The transformation function is calculated by a WKB approximation which exhibits the essential singularities generated by the high frequency behavior of waves propagating near the surface. Two singularities are present, the usual direct singularity and an additional reflected singularity generated by the high frequency behavior of waves reflected by the discontinuity. The stress tensor is calculated by dimensional continuation. The results are employed to analyze energy generated by the surface

  4. Algebraic computability and enumeration models recursion theory and descriptive complexity

    CERN Document Server

    Nourani, Cyrus F

    2016-01-01

    This book, Algebraic Computability and Enumeration Models: Recursion Theory and Descriptive Complexity, presents new techniques with functorial models to address important areas on pure mathematics and computability theory from the algebraic viewpoint. The reader is first introduced to categories and functorial models, with Kleene algebra examples for languages. Functorial models for Peano arithmetic are described toward important computational complexity areas on a Hilbert program, leading to computability with initial models. Infinite language categories are also introduced to explain descriptive complexity with recursive computability with admissible sets and urelements. Algebraic and categorical realizability is staged on several levels, addressing new computability questions with omitting types realizably. Further applications to computing with ultrafilters on sets and Turing degree computability are examined. Functorial models computability is presented with algebraic trees realizing intuitionistic type...

  5. Geometric invariant theory over the real and complex numbers

    CERN Document Server

    Wallach, Nolan R

    2017-01-01

    Geometric Invariant Theory (GIT) is developed in this text within the context of algebraic geometry over the real and complex numbers. This sophisticated topic is elegantly presented with enough background theory included to make the text accessible to advanced graduate students in mathematics and physics with diverse backgrounds in algebraic and differential geometry.  Throughout the book, examples are emphasized. Exercises add to the reader’s understanding of the material; most are enhanced with hints. The exposition is divided into two parts. The first part, ‘Background Theory’, is organized as a reference for the rest of the book. It contains two chapters developing material in complex and real algebraic geometry and algebraic groups that are difficult to find in the literature. Chapter 1 emphasizes the relationship between the Zariski topology and the canonical Hausdorff topology of an algebraic variety over the complex numbers. Chapter 2 develops the interaction between Lie groups and algebraic ...

  6. Complex Time-Delay Systems Theory and Applications

    CERN Document Server

    Atay, Fatihcan M

    2010-01-01

    Time delays in dynamical systems arise as an inevitable consequence of finite speeds of information transmission. Realistic models increasingly demand the inclusion of delays in order to properly understand, analyze, design, and control real-life systems. The goal of this book is to present the state-of-the-art in research on time-delay dynamics in the framework of complex systems and networks. While the mathematical theory of delay equations is quite mature, its application to the particular problems of complex systems and complexity is a newly emerging field, and the present volume aims to play a pioneering role in this perspective. The chapters in this volume are authored by renowned experts and cover both theory and applications in a wide range of fields, with examples extending from neuroscience and biology to laser physics and vehicle traffic. Furthermore, all chapters include sufficient introductory material and extensive bibliographies, making the book a self-contained reference for both students and ...

  7. Comparing Theory and Practice: An Application of Complexity Theory to General Ridgway’s Success in Korea

    Science.gov (United States)

    2010-12-02

    will face in an uncertain future. Complexity Theory , History, Practice, Military Theory , Leadership 14. SUBJECT TERMS 70 15. NUMBER OF PAGES...complexity theory : scale, adaptive leadership , and bottom up feedback from the agents (the soldiers in the field). These are all key sub components of...Approved for Public Release; Distribution is Unlimited COMPARING THEORY AND PRACTICE: AN APPLICATION OF COMPLEXITY THEORY TO GENERAL RIDGWAY’S

  8. DESIGNING OF DEVELOPED SURFACES OF COMPLEX PARTS

    Directory of Open Access Journals (Sweden)

    S. S. Tyshchenko

    2017-04-01

    Full Text Available Purpose. The paper focuses on ensuring the rational choice of parameters of the mating surfaces of parts when designing process equipment based on the methods of artificial intelligence. Methodology. The paper considers the geometric model of a ruled developed surface, the conditions of existence of such a surface and provides a generalized algorithm for surface plotting regardless of the type of the working element or the machine-building product. One of the most common technical surfaces are the ruled ones, among which a special position is occupied by developed surfaces (thanks to their differential-parametric properties: surface tangent plane is n contact along the rectilinear generator and does not change its position in space when changing the point of contact; surfaces can be produced by bending sheet metal. These provisions enable a product manufacturer to save significant material and energy means, therefore, the development of geometric models of such surfaces is an important task. Findings. We analyzed the geometrical model of the developed surface which is incident to two guides. Experimental studies have shown the applicationprospectivity of semi-digger moldboards on moldboard plows, particularly on the double-deck ones. Taking into account the operating speed of the plow 2.8 m/s, the plant residues plowing percentage for plow with semi-digger moldboards is 98.9%, and with the digger ones – 96.1%. Originality. According to results: 1 the approaches to solving the problem of recognition of wear conditions of the tested interface, depicted by its conceptual model, were elaborated; 2 the corresponding algorithms of the computational procedures were built; 3 the mathematical model that determines the effect of the parameters of the contacting surfaces on their performance properties – linear wear rate during the normal wear and tear was developed; 4 for this model the theoretical prerequisite of use for the random mating study were

  9. Classical theory of atom-surface scattering: The rainbow effect

    Science.gov (United States)

    Miret-Artés, Salvador; Pollak, Eli

    2012-07-01

    The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the “washboard model” in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

  10. A curvature theory for discrete surfaces based on mesh parallelity

    KAUST Repository

    Bobenko, Alexander Ivanovich; Pottmann, Helmut; Wallner, Johannes

    2009-01-01

    We consider a general theory of curvatures of discrete surfaces equipped with edgewise parallel Gauss images, and where mean and Gaussian curvatures of faces are derived from the faces' areas and mixed areas. Remarkably these notions are capable

  11. On the invariant theory of Weingarten surfaces in Euclidean space

    International Nuclear Information System (INIS)

    Ganchev, Georgi; Mihova, Vesselka

    2010-01-01

    On any Weingarten surface in Euclidean space (strongly regular or rotational), we introduce locally geometric principal parameters and prove that such a surface is determined uniquely up to a motion by a special invariant function, which satisfies a natural nonlinear partial differential equation. This result can be interpreted as a solution to the Lund-Regge reduction problem for Weingarten surfaces in Euclidean space. We apply this theory to fractional-linear Weingarten surfaces and obtain the nonlinear partial differential equations describing them.

  12. Graphs on Surfaces and the Partition Function of String Theory

    OpenAIRE

    Garcia-Islas, J. Manuel

    2007-01-01

    Graphs on surfaces is an active topic of pure mathematics belonging to graph theory. It has also been applied to physics and relates discrete and continuous mathematics. In this paper we present a formal mathematical description of the relation between graph theory and the mathematical physics of discrete string theory. In this description we present problems of the combinatorial world of real importance for graph theorists. The mathematical details of the paper are as follows: There is a com...

  13. Kinetic theory of nonlinear transport phenomena in complex plasmas

    International Nuclear Information System (INIS)

    Mishra, S. K.; Sodha, M. S.

    2013-01-01

    In contrast to the prevalent use of the phenomenological theory of transport phenomena, a number of transport properties of complex plasmas have been evaluated by using appropriate expressions, available from the kinetic theory, which are based on Boltzmann's transfer equation; in particular, the energy dependence of the electron collision frequency has been taken into account. Following the recent trend, the number and energy balance of all the constituents of the complex plasma and the charge balance on the particles is accounted for; the Ohmic loss has also been included in the energy balance of the electrons. The charging kinetics for the complex plasma comprising of uniformly dispersed dust particles, characterized by (i) uniform size and (ii) the Mathis, Rumpl, and Nordsieck power law of size distribution has been developed. Using appropriate expressions for the transport parameters based on the kinetic theory, the system of equations has been solved to investigate the parametric dependence of the complex plasma transport properties on the applied electric field and other plasma parameters; the results are graphically illustrated.

  14. Surface effect theory in binary alloys: surfaces with cut-off

    International Nuclear Information System (INIS)

    Kumar, V.; Silva, C.E.T.G. da; Moran-Lopez, J.L.

    1981-01-01

    A surface effect theory in binary alloys which ore ordered with surfaces with cut-off is presented. This theory is based in a model of pair interaction between first neighbours and includes long and short range effects. The (120) surface with sup(-) (110) monoatomic cut-off and terrace in the (110) planes of an alloy with body centered cubic structure is presented as example. Results for the concentrations in all the different surface sites are given. (L.C.) [pt

  15. A curvature theory for discrete surfaces based on mesh parallelity

    KAUST Repository

    Bobenko, Alexander Ivanovich

    2009-12-18

    We consider a general theory of curvatures of discrete surfaces equipped with edgewise parallel Gauss images, and where mean and Gaussian curvatures of faces are derived from the faces\\' areas and mixed areas. Remarkably these notions are capable of unifying notable previously defined classes of surfaces, such as discrete isothermic minimal surfaces and surfaces of constant mean curvature. We discuss various types of natural Gauss images, the existence of principal curvatures, constant curvature surfaces, Christoffel duality, Koenigs nets, contact element nets, s-isothermic nets, and interesting special cases such as discrete Delaunay surfaces derived from elliptic billiards. © 2009 Springer-Verlag.

  16. 2D problems of surface growth theory with applications to additive manufacturing

    Science.gov (United States)

    Manzhirov, A. V.; Mikhin, M. N.

    2018-04-01

    We study 2D problems of surface growth theory of deformable solids and their applications to the analysis of the stress-strain state of AM fabricated products and structures. Statements of the problems are given, and a solution method based on the approaches of the theory of functions of a complex variable is suggested. Computations are carried out for model problems. Qualitative and quantitative results are discussed.

  17. Linear response theory of activated surface diffusion with interacting adsorbates

    Energy Technology Data Exchange (ETDEWEB)

    Marti' nez-Casado, R. [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Sanz, A.S.; Vega, J.L. [Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain); Rojas-Lorenzo, G. [Instituto Superior de Tecnologi' as y Ciencias Aplicadas, Ave. Salvador Allende, esq. Luaces, 10400 La Habana (Cuba); Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cienti' ficas, Serrano 123, 28006 Madrid (Spain); Miret-Artes, S., E-mail: s.miret@imaff.cfmac.csic.es [Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cienti' ficas, Serrano 123, 28006 Madrid (Spain)

    2010-05-12

    Graphical abstract: Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into account the interaction with the surface phonons, while the other one describes the surface coverage, this leading to defining a collisional friction. Here, the corresponding theory is applied to simple systems, such as diffusion on flat surfaces and the frustrated translational motion in a harmonic potential. Classical and quantum closed formulas are obtained. Furthermore, a more realistic problem, such as atomic Na diffusion on the corrugated Cu(0 0 1) surface, is presented and discussed within the classical context as well as within the framework of Kramer's theory. Quantum corrections to the classical results are also analyzed and discussed. - Abstract: Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into account the interaction with the surface phonons, while the other one describes the surface coverage, this leading to defining a collisional friction. Here, the corresponding theory is applied to simple systems, such as diffusion on flat surfaces and the frustrated translational motion in a harmonic potential. Classical and quantum closed formulas are obtained. Furthermore, a more realistic problem, such as atomic Na diffusion on the corrugated Cu(0 0 1) surface, is presented and discussed within the classical context as well as within the framework of Kramer's theory. Quantum corrections to the classical results are also analyzed and discussed.

  18. On the complex angular momentum theory of scattering

    International Nuclear Information System (INIS)

    Thylwe, K.-E.

    1983-01-01

    A contribution to the theory of complex angular momentum techniques in the field of atomic and molecular collisions is given. A new, flexible representation of the scattering amplitude on the basis of realistic assumptions for the behaviour of the S matrix in the complex angular momentum plane is derived. The representation has the form of a sum of steepest-descent integrals, S-matrix residue terms and a symmetry-type background integral. The flexibility is due to the presence of two integer parameters which may be chosen conveniently so as to make the residue sums sufficiently convergent and to minimise the total number of important terms. (author)

  19. COPD self-management supportive care: chaos and complexity theory.

    Science.gov (United States)

    Cornforth, Amber

    This paper uses the emergent theories of chaos and complexity to explore the self-management supportive care of chronic obstructive pulmonary disease (COPD) patients within the evolving primary care setting. It discusses the concept of self-management support, the complexity of the primary care context and consultations, smoking cessation, and the impact of acute exacerbations and action planning. The author hopes that this paper will enable the acquisition of new insight and better understanding in this clinical area, as well as support meaningful learning and facilitate more thoughtful, effective and high quality patient-centred care within the context of primary care.

  20. First principles studies of complex oxide surfaces and interfaces

    International Nuclear Information System (INIS)

    Noguera, Claudine; Finocchi, Fabio; Goniakowski, Jacek

    2004-01-01

    Oxides enter our everyday life and exhibit an impressive variety of physical and chemical properties. The understanding of their behaviour, which is often determined by the electronic and atomic structures of their surfaces and interfaces, is a key question in many fields, such as geology, environmental chemistry, catalysis, thermal coatings, microelectronics, and bioengineering. In the last decade, first principles methods, mainly those based on the density functional theory, have been frequently applied to study complex oxide surfaces and interfaces, complementing the experimental observations. In this work, we discuss some of these contributions, with emphasis on several issues that are especially important when dealing with oxides: the local electronic structure at interfaces, and its connection with chemical reactivity; the charge redistribution and the bonding variations, in relation to screening properties; and the possibility of bridging the gap between model and real systems by taking into account the chemical environments and the effect of finite temperatures, and by performing simulations on systems of an adequate (large) size

  1. Surface terms and dual formulations of gauge theories

    International Nuclear Information System (INIS)

    Mecklenburg, W.; Mizrachi, L.

    1982-09-01

    Previously proposed duality transformations for a pure non-Abelian gauge theory are carried out for a Yang Mills theory with non-vanishing theta parameter. We argue that the theory is no longer self-dual even in the weak coupling limit, as there is a surface term generated by the duality transformation. This surface term has non-zero Pontryagin index hence it gets contributions from instanton type configurations only. However, it does vanish for monopoles and vortices, therefore for this set of configurations self-duality is maintained in the weak coupling region. (author)

  2. Searching for Order Within Chaos: Complexity Theorys Implications to Intelligence Support During Joint Operational Planning

    Science.gov (United States)

    2017-06-09

    joint operational planning . 15. SUBJECT TERMS Complexity Theory , Complex Systems Theory , Complex Adaptive Systems, Dynamical Systems, Joint...complexity theory to analyze military problems and increase joint staff understanding of the operational environment during joint operational planning ?” the...13). Complex Systems Theory : “the study of the behavior of [complex adaptive] systems” (Ilachinski 2004, 4). For the purpose of this thesis there is

  3. Corporate strategy revisited: A view from complexity theory

    OpenAIRE

    Caldart, Adrian; Ricart, Joan E.

    2003-01-01

    Despite its long tradition and well known contributions, corporate strategy research is yet far from being mature. This paper proposes an innovative framework that approaches the field from the theoretical perspective provided by complexity theory. We propose to see the corporate level of the organization as the driver, pacer and framer of the overall firm's evolution process. Drive is provided by the cognitive representation of the corporate fitness landscape that is implicit in the firm's c...

  4. Complexity vs energy: theory of computation and theoretical physics

    International Nuclear Information System (INIS)

    Manin, Y I

    2014-01-01

    This paper is a survey based upon the talk at the satellite QQQ conference to ECM6, 3Quantum: Algebra Geometry Information, Tallinn, July 2012. It is dedicated to the analogy between the notions of complexity in theoretical computer science and energy in physics. This analogy is not metaphorical: I describe three precise mathematical contexts, suggested recently, in which mathematics related to (un)computability is inspired by and to a degree reproduces formalisms of statistical physics and quantum field theory.

  5. A density gradient theory based method for surface tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht; Kontogeorgis, Georgios

    2016-01-01

    The density gradient theory has been becoming a widely used framework for calculating surface tension, within which the same equation of state is used for the interface and bulk phases, because it is a theoretically sound, consistent and computationally affordable approach. Based on the observation...... that the optimal density path from the geometric mean density gradient theory passes the saddle point of the tangent plane distance to the bulk phases, we propose to estimate surface tension with an approximate density path profile that goes through this saddle point. The linear density gradient theory, which...... assumes linearly distributed densities between the two bulk phases, has also been investigated. Numerical problems do not occur with these density path profiles. These two approximation methods together with the full density gradient theory have been used to calculate the surface tension of various...

  6. Spectral theory of infinite-area hyperbolic surfaces

    CERN Document Server

    Borthwick, David

    2016-01-01

    This text introduces geometric spectral theory in the context of infinite-area Riemann surfaces, providing a comprehensive account of the most recent developments in the field. For the second edition the context has been extended to general surfaces with hyperbolic ends, which provides a natural setting for development of the spectral theory while still keeping technical difficulties to a minimum. All of the material from the first edition is included and updated, and new sections have been added. Topics covered include an introduction to the geometry of hyperbolic surfaces, analysis of the resolvent of the Laplacian, scattering theory, resonances and scattering poles, the Selberg zeta function, the Poisson formula, distribution of resonances, the inverse scattering problem, Patterson-Sullivan theory, and the dynamical approach to the zeta function. The new sections cover the latest developments in the field, including the spectral gap, resonance asymptotics near the critical line, and sharp geometric constan...

  7. Quantum Yang-Mills theory on arbitrary surfaces

    International Nuclear Information System (INIS)

    Blau, Matthias; Thompson, George

    1991-05-01

    Quantum Yang-Mills theory on 2-dimensional surfaces is studied. Using path integral methods general and explicit expressions are derived for the partition function and expectation values of homologically trivial and non-trivial Wilson loops on closed surfaces of any genus, as well as for the kernels on manifolds with handles and boundaries. (author). 15 refs

  8. Quantum field theory on higher-genus Riemann surfaces

    International Nuclear Information System (INIS)

    Kubo, Reijiro; Yoshii, Hisahiro; Ojima, Shuichi; Paul, S.K.

    1989-07-01

    Quantum field theory for b-c systems is formulated on Riemann surfaces with arbitrary genus. We make use of the formalism recently developed by Krichever and Novikov. Hamiltonian is defined properly, and the Ward-Takahashi identities are derived on higher-genus Riemann surfaces. (author)

  9. What is complex in the complex world? Niklas Luhmann and the theory of social systems

    Directory of Open Access Journals (Sweden)

    Clarissa Eckert Baeta Neves

    Full Text Available This paper discusses Niklas Luhmann's understanding of complexity, its function in the theory and the different ways of its use. It starts with the paradigmatic change that occurred in the field of general Science, with the rupture of the Newtonian model. In the 20th century, the paradigm of order, symmetry, regularity, regulation of the intellect to things, collapses.Based on new formulations of Physics, Chemistry, etc., a new universe is built on bases radically opposed to those of modern Science.Chaos, the procedural irreversibility, indeterminism, the observer and the complexity are rehabilitated.This new conceptual context served as substratum to Niklas Luhmann's theoretical reflection.With his Theory of Social Systems, he proposes the reduction of the world's complexity.Social systems have the function of reducing complexity because of their difference in relation to the environment.On the other hand, the reduction of complexity also creates its own complexity. Luhmann defines complexity as the moment when it is not possible anymore for each element to relate at any moment with all the others. Complexity forces the selection, what means contingency and risk. Luhmann expands the concept of complexity when he introduces the figure of the observer and the distinction of complexity as a unit of a multiplicity. He also deals with the limit of relations in connection, the time factor, the self-reference of operations and the representation of complexity in the form of sense. To conclude, the paper discusses the complexity in the system of science, the way it reduces internal and external complexity, in accordance in its own operative basis.

  10. THE THEORY OF DEVELOPMENT OF SUPPORTED METAL-COMPLEX CATALYSTS

    Directory of Open Access Journals (Sweden)

    T. L. Rakitskaya

    2015-06-01

    Full Text Available Some results of the investigations for the purpose of development of supported metal-complex catalysts for phosphine and carbon monoxide oxidation as well as for ozone decomposition are summarized. The activity of such catalysts has been found to depend not only on a nature of a central atom and ligands but also on a nature of supports. The theoretical model explaining mechanisms of surface complex formation taking into account the influence of physicochemical and structural-adsorption properties of the supports (SiO2, Al2O3, carbon materials, zeolites, dispersed silicas, lamellar aluminosilicates, etc. has been proposed. For quantitative description of the support effect, such a thermodynamic parameter as the adsorbed water activity assignable with the help of water vapor adsorption isotherms has been introduced. Successive stability constants of the surface metal complexes have been calculated by the kinetic method and, hence, compositions and partial catalytic activity of the latter have been determined. Taking into account the competitive adsorption of metal ions on the supports, some schemes of formation of surface bimetallic complexes have been suggested. The compositions of the supported metal-complex catalysts have been optimized to meet requirements of their use in respirators and plants for air purification from foregoing gaseous toxicants.

  11. Surface representations of Wilson loop expectations in lattice gauge theory

    International Nuclear Information System (INIS)

    Brydges, D.C.; Giffen, C.; Durhuus, B.; Froehlich, J.

    1986-01-01

    Expectations of Wilson loops in lattice gauge theory with gauge group G=Z 2 , U(1) or SU(2) are expressed as weighted sums over surfaces with boundary equal to the loops labelling the observables. For G=Z 2 and U(1), the weights are all positive. For G=SU(2), the weights can have either sign depending on the Euler characteristic of the surface. Our surface (or flux sheet-) representations are partial resummations of the strong coupling expansion and provide some qualitative understanding of confinement. The significance of flux sheets with nontrivial topology for permanent confinement in the SU(2)-theory is elucidated. (orig.)

  12. Theory of bulk-surface coupling in topological insulator films

    Science.gov (United States)

    Saha, Kush; Garate, Ion

    2014-12-01

    We present a quantitative microscopic theory of the disorder- and phonon-induced coupling between surface and bulk states in doped topological insulator films. We find a simple mathematical structure for the surface-to-bulk scattering matrix elements and confirm the importance of bulk-surface coupling in transport and photoemission experiments, assessing its dependence on temperature, carrier density, film thickness, and particle-hole asymmetry.

  13. New Route to Synthesize Surface Organometallic Complexes (SOMC): An Approach by Alkylating Halogenated Surface Organometallic Fragments

    KAUST Repository

    Hamieh, Ali Imad

    2017-02-01

    The aim of this thesis is to explore new simpler and efficient routes for the preparation of surface organometallic complexes (SOMC) for the transformation of small organic molecules to valuable products. The key element in this new route relies on surface alkylation of various halogenated surface coordination complexes or organometallic fragments (SOMF).

  14. New Route to Synthesize Surface Organometallic Complexes (SOMC): An Approach by Alkylating Halogenated Surface Organometallic Fragments

    KAUST Repository

    Hamieh, Ali Imad Ali

    2017-01-01

    The aim of this thesis is to explore new simpler and efficient routes for the preparation of surface organometallic complexes (SOMC) for the transformation of small organic molecules to valuable products. The key element in this new route relies on surface alkylation of various halogenated surface coordination complexes or organometallic fragments (SOMF).

  15. Complexity Theory, School Leadership and Management: Questions for Theory and Practice

    Science.gov (United States)

    Morrison, Keith

    2010-01-01

    Complexity theory (CT) has had a meteoric rise in management literature and the social sciences. Its fledgling importation into school leadership and management raises several questions and concerns. This article takes one view of CT and argues that, though its key elements have much to offer school leadership and management, caution has to be…

  16. Theory of inelastic effects in resonant atom-surface scattering

    International Nuclear Information System (INIS)

    Evans, D.K.

    1983-01-01

    The progress of theoretical and experimental developments in atom-surface scattering is briefly reviewed. The formal theory of atom-surface resonant scattering is reviewed and expanded, with both S and T matrix approaches being explained. The two-potential formalism is shown to be useful for dealing with the problem in question. A detailed theory based on the S-matrix and the two-potential formalism is presented. This theory takes account of interactions between the incident atoms and the surface phonons, with resonant effects being displayed explicitly. The Debye-Waller attenuation is also studied. The case in which the atom-surface potential is divided into an attractive part V/sub a/ and a repulsive part V/sub r/ is considered at length. Several techniques are presented for handling the scattering due to V/sub r/, for the case in which V/sub r/ is taken to be the hard corrugated surface potential. The theory is used to calculate the scattered intensities for the system 4 He/LiF(001). A detailed comparison with experiment is made, with polar scans, azimuthal scans, and time-of-flight measurements being considered. The theory is seen to explain the location and signature of resonant features, and to provide reasonable overall agreement with the experimental results

  17. Representation theory of current algebra and conformal field theory on Riemann surfaces

    International Nuclear Information System (INIS)

    Yamada, Yasuhiko

    1989-01-01

    We study conformal field theories with current algebra (WZW-model) on general Riemann surfaces based on the integrable representation theory of current algebra. The space of chiral conformal blocks defined as solutions of current and conformal Ward identities is shown to be finite dimensional and satisfies the factorization properties. (author)

  18. A complex angular momentum theory of modified Coulomb scattering

    International Nuclear Information System (INIS)

    Thylwe, K.E.; Connor, J.N.L.

    1985-01-01

    The paper develops an exact complex angular momentum (CAM) theory of elastic scattering for a complex optical potential with a Coulombic tail. The present CAM theory avoids complications due to the long range nature of the Coulombic potential in a straightforward way. The Sommerfeld-Watson transformation together with a travelling wave (near-side far-side) decomposition, is used to obtain an exact representation for the scattering amplitude f(theta) in terms of a background integral fsub(B)(theta) and a series of subamplitudes fsup((+-))sub(n)(theta). New exact representations are derived for fsub(B)(theta) when the scattering matrix element S(lambda) possesses local symmetries of the type S(-lambda)=S(lambda)exp(+-2iπlambda) and S(-lambda)=S(lambda). The exact results obtained in this paper unify the CAM theory of scattering for Coulombic and short range potentials and are especially suitable for the introduction of semiclassical approximations. (author)

  19. Teichmüller Theory of Bordered Surfaces

    Directory of Open Access Journals (Sweden)

    Leonid O. Chekhov

    2007-05-01

    Full Text Available We propose the graph description of Teichmüller theory of surfaces with marked points on boundary components (bordered surfaces. Introducing new parameters, we formulate this theory in terms of hyperbolic geometry. We can then describe both classical and quantum theories having the proper number of Thurston variables (foliation-shear coordinates, mapping-class group invariance (both classical and quantum, Poisson and quantum algebra of geodesic functions, and classical and quantum braid-group relations. These new algebras can be defined on the double of the corresponding graph related (in a novel way to a double of the Riemann surface (which is a Riemann surface with holes, not a smooth Riemann surface. We enlarge the mapping class group allowing transformations relating different Teichmüller spaces of bordered surfaces of the same genus, same number of boundary components, and same total number of marked points but with arbitrary distributions of marked points among the boundary components. We describe the classical and quantum algebras and braid group relations for particular sets of geodesic functions corresponding to $A_n$ and $D_n$ algebras and discuss briefly the relation to the Thurston theory.

  20. A study of the logical model of capital market complexity theories

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Analyzes the shortcomings of the classic capital market theories based on EMH and discloses the complexity essence of the capital market. Considering the capital market a complicated, interactive and adaptable dynamic system, with complexity science as the method for researching the operation law of the capital market, this paper constructs a nonlinear logical model to analyze the applied realm, focal point and interrelationship of such theories as dissipative structure theory, chaos theory, fractal theory, synergetics theory, catastrophe theory and scale theory, and summarizes and discusses the achievements and problems of each theory.Based on the research, the paper foretells the developing direction of complexity science in a capital market.

  1. Quantum field theory on higher-genus Riemann surfaces, 2

    International Nuclear Information System (INIS)

    Kubo, Reijiro; Ojima, Shuichi.

    1990-08-01

    Quantum field theory for closed bosonic string systems is formulated on arbitrary higher-genus Riemann surfaces in global operator formalism. Canonical commutation relations between bosonic string field X μ and their conjugate momenta P ν are derived in the framework of conventional quantum field theory. Problems arising in quantizing bosonic systems are considered in detail. Applying the method exploited in the preceding paper we calculate Ward-Takahashi identities. (author)

  2. Geometric theory of functions of a complex variable

    CERN Document Server

    Goluzin, G M

    1969-01-01

    This book is based on lectures on geometric function theory given by the author at Leningrad State University. It studies univalent conformal mapping of simply and multiply connected domains, conformal mapping of multiply connected domains onto a disk, applications of conformal mapping to the study of interior and boundary properties of analytic functions, and general questions of a geometric nature dealing with analytic functions. The second Russian edition upon which this English translation is based differs from the first mainly in the expansion of two chapters and in the addition of a long survey of more recent developments. The book is intended for readers who are already familiar with the basics of the theory of functions of one complex variable.

  3. Proton adsorption onto alumina: extension of multisite complexation (MUSIC) theory

    Energy Technology Data Exchange (ETDEWEB)

    Nagashima, K.; Blum, F.D.

    1999-09-01

    The adsorption isotherm of protons onto a commercial {gamma}-alumina sample was determined in aqueous nitric acid with sodium nitrate as a background electrolyte. Three discrete regions could be discerned in the log-log plots of the proton isotherm determined at the solution pH 5 to 2. The multisite complexation (MUSIC) model was modified to analyze the simultaneous adsorption of protons onto various kinds of surface species.

  4. Some Results on the Graph Theory for Complex Neutrosophic Sets

    Directory of Open Access Journals (Sweden)

    Shio Gai Quek

    2018-05-01

    Full Text Available Fuzzy graph theory plays an important role in the study of the symmetry and asymmetry properties of fuzzy graphs. With this in mind, in this paper, we introduce new neutrosophic graphs called complex neutrosophic graphs of type 1 (abbr. CNG1. We then present a matrix representation for it and study some properties of this new concept. The concept of CNG1 is an extension of the generalized fuzzy graphs of type 1 (GFG1 and generalized single-valued neutrosophic graphs of type 1 (GSVNG1. The utility of the CNG1 introduced here are applied to a multi-attribute decision making problem related to Internet server selection.

  5. The structure of complex networks theory and applications

    CERN Document Server

    Estrada, Ernesto

    2012-01-01

    This book deals with the analysis of the structure of complex networks by combining results from graph theory, physics, and pattern recognition. The book is divided into two parts. 11 chapters are dedicated to the development of theoretical tools for the structural analysis of networks, and 7 chapters are illustrating, in a critical way, applications of these tools to real-world scenarios. The first chapters provide detailed coverage of adjacency and metric and topologicalproperties of networks, followed by chapters devoted to the analysis of individual fragments and fragment-based global inva

  6. Theory of magnetic transition metal nanoclusters on surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lounis, S.

    2007-04-17

    This thesis is motivated by the quest for the understanding and the exploration of complex magnetism provided by atomic scale magnetic clusters deposited on surfaces or embedded in the bulk. Use is made of the density functional theory (DFT). Acting within this framework, we have developed and implemented the treatment of non-collinear magnetism into the Juelich version of the full-potential Korringa-Kohn-Rostoker Green Function (KKR-GF) method. Firstly, the method was applied to 3d transition-metal clusters on different ferromagnetic surfaces. Different types of magnetic clusters where selected. In order to investigate magnetic frustration due to competing interactions within the ad-cluster we considered a (001) oriented surface of fcc metals, a topology which usually does not lead to non-collinear magnetism. We tuned the strength of the magnetic coupling between the ad-clusters and the ferromagnetic surface by varying the substrate from the case of Ni(001) with a rather weak hybridization of the Ni d-states with the adatom d-states to the case of Fe{sub 3ML}/Cu(001) with a much stronger hybridization due to the larger extend of the Fe wavefunctions. On Ni(001), the interaction between the Cr- as well as the Mn-dimer adatoms is of antiferromagnetic nature, which is in competition with the interaction with the substrate atoms. After performing total energy calculations we find that for Cr-dimer the ground state is collinear whereas the Mn-dimer prefers the non-collinear configuration as ground state. Bigger clusters are found to be magnetically collinear. These calculations were extended to 3d multimers on Fe{sub 3ML}/Cu(001). All neighboring Cr(Mn) moments in the compact tetramer are antiferromagnetically aligned in-plane, with the directions slightly tilted towards (outwards from) the substrate to gain some exchange interaction energy. The second type of frustration was investigated employing a Ni(111) surface, a surface with a triangular lattice of atoms, were

  7. Analyzing complex networks evolution through Information Theory quantifiers

    International Nuclear Information System (INIS)

    Carpi, Laura C.; Rosso, Osvaldo A.; Saco, Patricia M.; Ravetti, Martin Gomez

    2011-01-01

    A methodology to analyze dynamical changes in complex networks based on Information Theory quantifiers is proposed. The square root of the Jensen-Shannon divergence, a measure of dissimilarity between two probability distributions, and the MPR Statistical Complexity are used to quantify states in the network evolution process. Three cases are analyzed, the Watts-Strogatz model, a gene network during the progression of Alzheimer's disease and a climate network for the Tropical Pacific region to study the El Nino/Southern Oscillation (ENSO) dynamic. We find that the proposed quantifiers are able not only to capture changes in the dynamics of the processes but also to quantify and compare states in their evolution.

  8. Analyzing complex networks evolution through Information Theory quantifiers

    Energy Technology Data Exchange (ETDEWEB)

    Carpi, Laura C., E-mail: Laura.Carpi@studentmail.newcastle.edu.a [Civil, Surveying and Environmental Engineering, University of Newcastle, University Drive, Callaghan NSW 2308 (Australia); Departamento de Fisica, Instituto de Ciencias Exatas, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, Belo Horizonte (31270-901), MG (Brazil); Rosso, Osvaldo A., E-mail: rosso@fisica.ufmg.b [Departamento de Fisica, Instituto de Ciencias Exatas, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, Belo Horizonte (31270-901), MG (Brazil); Chaos and Biology Group, Instituto de Calculo, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellon II, Ciudad Universitaria, 1428 Ciudad de Buenos Aires (Argentina); Saco, Patricia M., E-mail: Patricia.Saco@newcastle.edu.a [Civil, Surveying and Environmental Engineering, University of Newcastle, University Drive, Callaghan NSW 2308 (Australia); Departamento de Hidraulica, Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Avenida Pellegrini 250, Rosario (Argentina); Ravetti, Martin Gomez, E-mail: martin.ravetti@dep.ufmg.b [Departamento de Engenharia de Producao, Universidade Federal de Minas Gerais, Av. Antonio Carlos, 6627, Belo Horizonte (31270-901), MG (Brazil)

    2011-01-24

    A methodology to analyze dynamical changes in complex networks based on Information Theory quantifiers is proposed. The square root of the Jensen-Shannon divergence, a measure of dissimilarity between two probability distributions, and the MPR Statistical Complexity are used to quantify states in the network evolution process. Three cases are analyzed, the Watts-Strogatz model, a gene network during the progression of Alzheimer's disease and a climate network for the Tropical Pacific region to study the El Nino/Southern Oscillation (ENSO) dynamic. We find that the proposed quantifiers are able not only to capture changes in the dynamics of the processes but also to quantify and compare states in their evolution.

  9. Complex adaptive systems and game theory: An unlikely union

    Science.gov (United States)

    Hadzikadic, M.; Carmichael, T.; Curtin, C.

    2010-01-01

    A Complex Adaptive System is a collection of autonomous, heterogeneous agents, whose behavior is defined with a limited number of rules. A Game Theory is a mathematical construct that assumes a small number of rational players who have a limited number of actions or strategies available to them. The CAS method has the potential to alleviate some of the shortcomings of GT. On the other hand, CAS researchers are always looking for a realistic way to define interactions among agents. GT offers an attractive option for defining the rules of such interactions in a way that is both potentially consistent with observed real-world behavior and subject to mathematical interpretation. This article reports on the results of an effort to build a CAS system that utilizes GT for determining the actions of individual agents. ?? 2009 Wiley Periodicals, Inc. Complexity, 16,24-42, 2010.

  10. Pedagogy of complex relationality exploring complexity theory, neuro-phenomenology, and attentiveness for education

    Science.gov (United States)

    Khattar, Randa

    What do the new sciences of complex relationality offer education? This work draws on complexity theory, neurological understandings of biology and phenomenology, and attentiveness to study what the new sciences might offer education and the possibilities of a pedagogical understanding of embodied knowing. Complexity theory provides understandings of local-global relationality, self-organization, far-from-equilibrium conditions, and emergent dynamics that are important for describing pedagogical relationality. In itself, however, complexity theory is lacking an attention to issues of embodiment that respond directly to an ethical understanding of relationality. Phenomenology provides important views on the human experience of perception, for example, Merleau-Ponty's, whose research opens up possibilities for embodiment and attentiveness. At the level of pedagogical practice, I will pose, following biologists Humberto Maturana and Francisco Varela's autopoietic self-making understanding of life, that attentiveness perspectives, which have been largely absent from western pedagogical theory and practice, are crucial to promoting embodied knowing for education. Maturana and Varela's autopoietic perspective offers an embodied understanding of living---and therefore education---which opens up necessary attentive spaces to listen to one another in non judgmental awareness in the present moment of experience. I offer insights into a relationally complex conception of education drawing on this biological and autopoietically-grounded framework. These insights are framed in the context of five clusters of relations: (1) emergence, far-from-equilibrium, and local-global relationality; (2) autopoietic autonomy, structural determination and sensory-motor coupling; (3) triggering perturbations, structural plasticity, and autopoietic organization; (4) knowing as adequate action, domains of interaction, and blind spots; and (5) attentiveness and responsive relationality. Four

  11. Surface loading of a viscoelastic earth-I. General theory

    Science.gov (United States)

    Tromp, Jeroen; Mitrovica, Jerry X.

    1999-06-01

    We present a new normal-mode formalism for computing the response of an aspherical, self-gravitating, linear viscoelastic earth model to an arbitrary surface load. The formalism makes use of recent advances in the theory of the Earth's free oscillations, and is based upon an eigenfunction expansion methodology, rather than the tradi-tional Love-number approach to surface-loading problems. We introduce a surface-load representation theorem analogous to Betti's reciprocity relation in seismology. Taking advantage of this theorem and the biorthogonality of the viscoelastic modes, we determine the complete response to a surface load in the form of a Green's function. We also demonstrate that each viscoelastic mode has its own unique energy partitioning, which can be used to characterize it. In subsequent papers, we apply the theory to spherically symmetric and aspherical earth models.

  12. Classical theory of rotational rainbow scattering from uncorrugated surfaces

    International Nuclear Information System (INIS)

    Khodorkovsky, Yuri; Averbukh, Ilya Sh; Pollak, Eli

    2010-01-01

    A classical perturbation theory is developed to study rotational rainbow scattering of molecules from uncorrugated frozen surfaces. Considering the interaction of the rigid rotor with the translational motion towards the surface to be weak allows for a perturbative treatment, in which the known zeroth order motion is that of a freely rotating molecule hitting a surface. Using perturbation theory leads to explicit expressions for the angular momentum deflection function with respect to the initial orientational angle of the rotor that are valid for any magnitude of the initial angular momentum. The rotational rainbows appear as peaks both in the final angular momentum and rotational energy distributions, as well as peaks in the angular distribution, although the surface is assumed to be uncorrugated. The derived analytic expressions are compared with numerical simulation data. Even when the rotational motion is significantly coupled to the translational motion, the predictions of the perturbative treatment remain qualitatively correct.

  13. Spinors in euclidean field theory, complex structures and discrete symmetries

    International Nuclear Information System (INIS)

    Wetterich, C.

    2011-01-01

    We discuss fermions for arbitrary dimensions and signature of the metric, with special emphasis on euclidean space. Generalized Majorana spinors are defined for d=2,3,4,8,9mod8, independently of the signature. These objects permit a consistent analytic continuation of Majorana spinors in Minkowski space to euclidean signature. Compatibility of charge conjugation with complex conjugation requires for euclidean signature a new complex structure which involves a reflection in euclidean time. The possible complex structures for Minkowski and euclidean signature can be understood in terms of a modulo two periodicity in the signature. The concepts of a real action and hermitean observables depend on the choice of the complex structure. For a real action the expectation values of all hermitean multi-fermion observables are real. This holds for arbitrary signature, including euclidean space. In particular, a chemical potential is compatible with a real action for the euclidean theory. We also discuss the discrete symmetries of parity, time reversal and charge conjugation for arbitrary dimension and signature.

  14. Solving complex and disordered surface structures with electron diffraction

    International Nuclear Information System (INIS)

    Van Hove, M.A.

    1987-10-01

    The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

  15. Multiagent model and mean field theory of complex auction dynamics

    Science.gov (United States)

    Chen, Qinghua; Huang, Zi-Gang; Wang, Yougui; Lai, Ying-Cheng

    2015-09-01

    Recent years have witnessed a growing interest in analyzing a variety of socio-economic phenomena using methods from statistical and nonlinear physics. We study a class of complex systems arising from economics, the lowest unique bid auction (LUBA) systems, which is a recently emerged class of online auction game systems. Through analyzing large, empirical data sets of LUBA, we identify a general feature of the bid price distribution: an inverted J-shaped function with exponential decay in the large bid price region. To account for the distribution, we propose a multi-agent model in which each agent bids stochastically in the field of winner’s attractiveness, and develop a theoretical framework to obtain analytic solutions of the model based on mean field analysis. The theory produces bid-price distributions that are in excellent agreement with those from the real data. Our model and theory capture the essential features of human behaviors in the competitive environment as exemplified by LUBA, and may provide significant quantitative insights into complex socio-economic phenomena.

  16. Multiagent model and mean field theory of complex auction dynamics

    International Nuclear Information System (INIS)

    Chen, Qinghua; Wang, Yougui; Huang, Zi-Gang; Lai, Ying-Cheng

    2015-01-01

    Recent years have witnessed a growing interest in analyzing a variety of socio-economic phenomena using methods from statistical and nonlinear physics. We study a class of complex systems arising from economics, the lowest unique bid auction (LUBA) systems, which is a recently emerged class of online auction game systems. Through analyzing large, empirical data sets of LUBA, we identify a general feature of the bid price distribution: an inverted J-shaped function with exponential decay in the large bid price region. To account for the distribution, we propose a multi-agent model in which each agent bids stochastically in the field of winner’s attractiveness, and develop a theoretical framework to obtain analytic solutions of the model based on mean field analysis. The theory produces bid-price distributions that are in excellent agreement with those from the real data. Our model and theory capture the essential features of human behaviors in the competitive environment as exemplified by LUBA, and may provide significant quantitative insights into complex socio-economic phenomena. (paper)

  17. Sewing constraints for conformal field theories on surfaces with boundaries

    International Nuclear Information System (INIS)

    Lewellen, D.C.

    1992-01-01

    In a conformal field theory, correlation functions on any Riemann surface are in principle unambiguously defined by sewing together three-point functions on the sphere, provided that the four-point functions on the sphere are crossing symmetric, and the one-point functions on the torus are modular covariant. In this work we extend Sonoda's proof of this result to conformal field theories defined on surfaces with boundaries. Four additional sewing constraints arise; three on the half-plane and one on the cylinder. These relate the various OPE coefficients in the theory (bulk, boundary, and bulk-boundary) to one another. In rational theories these relations can be expressed in terms of data arising solely within the bulk theory: The matrix S which implements modular transformations on the characters, and the matrices implementing duality transformations on the four-point conformal-block functions. As an example we solve these relations for the boundary and bulk-boundary structure constants in the Ising model with all possible conformally invariant boundary conditions. The role of the basic sewing constraints in the construction of open string theories is discussed. (orig.)

  18. Density functional theory in surface science and heterogeneous catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Scheffler, M.; Toulhoat, H.

    2006-01-01

    Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large...

  19. Density functional theory in surface chemistry and catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Abild-Pedersen, Frank; Studt, Felix

    2011-01-01

    Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future...

  20. Kinetic theory of surface waves in plasma jets

    International Nuclear Information System (INIS)

    Shokri, B.

    2002-01-01

    The kinetic theory analysis of surface waves propagating along a semi-bounded plasma jet is presented. The frequency spectra and their damping rate are obtained in both the high and low frequency regions. Finally, the penetration of the static field in the plasma jet under the condition that the plasma jet velocity is smaller than the sound velocity is studied

  1. Chern-Simons theory and three-dimensional surfaces

    International Nuclear Information System (INIS)

    Guven, Jemal

    2007-01-01

    There are two natural Chern-Simons theories associated with the embedding of a three-dimensional surface in Euclidean space: one is constructed using the induced metric connection and involves only the intrinsic geometry? the other is extrinsic and uses the connection associated with the gauging of normal rotations. As such, the two theories appear to describe very different aspects of the surface geometry. Remarkably, at a classical level, they are equivalent. In particular, it will be shown that their stress tensors differ only by a null contribution. Their Euler-Lagrange equations provide identical constraints on the normal curvature. A new identity for the Cotton tensor is associated with the triviality of the Chern-Simons theory for embedded hypersurfaces implied by this equivalence

  2. Design of structurally colored surfaces based on scalar diffraction theory

    DEFF Research Database (Denmark)

    Johansen, Villads Egede; Andkjær, Jacob Anders; Sigmund, Ole

    2014-01-01

    In this paper we investigate the possibility of controlling the color and appearance of surfaces simply by modifying the height profile of the surface on a nanoscale level. The applications for such methods are numerous: new design possibilities for high-end products, color engraving on any highly...... reflective surface, paint-free text and coloration, UV-resistant coloring, etc. In this initial study, the main focus is on finding a systematic way to obtain these results. For now the simulation and optimization is based on a simple scalar diffraction theory model. From the results, several design issues...

  3. Removal of arsenate by ferrihydrite via surface complexation and surface precipitation

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Xiuli [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Peng, Changjun; Fu, Dun; Chen, Zheng [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Shen, Liang [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Li, Qingbiao [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Ouyang, Tong, E-mail: yz3t@xmu.edu.cn [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Wang, Yuanpeng, E-mail: wypp@xmu.edu.cn [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China)

    2015-10-30

    Graphical abstract: - Highlights: • Surface complexation and surface precipitation of As on ferrihydrite happen at pH 3–6. • The formation of surface precipitation enhanced As(V) adsorption. • The dissolved Fe{sup 3+} had a good linear relationship with the amount of arsenate re-adsorption. - Abstract: In this study, macroscopic and spectroscopic experimental methods accurately modeled the sorption process of arsenate on ferrihydrite. EXAFS, X-ray diffraction and infrared (IR) spectroscopy indicated that the behavior of As(V) adsorption onto ferrihydrite took place mainly via surface complexation and surface precipitation at acidic pH (3.0–6.0), while the surface precipitation was dominated at longer time intervals and higher Fe{sup 3+} concentration. The macroscopic competitive adsorption experiment between arsenate with phosphate indicated two types of adsorption sites existing on the surface of ferrihydrite, i.e., non-exchangeable sites, which are responsible for a rapid surface complex formation; and exchangeable sites for a slow build-up of surface precipitates. In the slow build-up precipitates, the As(V) surface coverage (mmol/g) exhibited a good linear relationship (R{sup 2} = 0.952) with the amount of dissolved Fe{sup 3+}. Three steps are involved during the process of surface precipitation, i.e., (1) an initial uptake of As(V) via surface complexation; (2) re-adsorption of Fe{sup 3+} leaching from ferrihydrite on the surface complex; and (3) As(V) adsorption via surface complexation again and finally forming the surface precipitate.

  4. Compact complex surfaces with geometric structures related to split quaternions

    International Nuclear Information System (INIS)

    Davidov, Johann; Grantcharov, Gueo; Mushkarov, Oleg; Yotov, Miroslav

    2012-01-01

    We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkähler, are analogs of the hypercomplex, hyperhermitian and hyperkähler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkähler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkähler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S 0 and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

  5. Characterization and detection of thermoacoustic combustion oscillations based on statistical complexity and complex-network theory

    Science.gov (United States)

    Murayama, Shogo; Kinugawa, Hikaru; Tokuda, Isao T.; Gotoda, Hiroshi

    2018-02-01

    We present an experimental study on the characterization of dynamic behavior of flow velocity field during thermoacoustic combustion oscillations in a turbulent confined combustor from the viewpoints of statistical complexity and complex-network theory, involving detection of a precursor of thermoacoustic combustion oscillations. The multiscale complexity-entropy causality plane clearly shows the possible presence of two dynamics, noisy periodic oscillations and noisy chaos, in the shear layer regions (1) between the outer recirculation region in the dump plate and a recirculation flow in the wake of the centerbody and (2) between the outer recirculation region in the dump plate and a vortex breakdown bubble away from the centerbody. The vertex strength in the turbulence network and the community structure of the vorticity field can identify the vortical interactions during thermoacoustic combustion oscillations. Sequential horizontal visibility graph motifs are useful for capturing a precursor of themoacoustic combustion oscillations.

  6. Theory and Application of Photoelectron Diffraction for Complex Oxide Systems

    Science.gov (United States)

    Chassé, Angelika; Chassé, Thomas

    2018-06-01

    X-ray photoelectron diffraction (XPD) has been used to investigate film structures and local sites of surface and dopant atoms in complex oxide materials. We have performed angular-resolved measurements of intensity distribution curves (ADCs) and patterns (ADPs) of elemental core level intensities from binary to quaternary mixed oxide samples and compared them to multiple-scattering cluster (MSC) calculations in order to derive information on structural models and related parameters. MSC calculations permitted to describe both bulk diffraction features of binary oxide MnO(001) and the thickness-dependence of the tetragonal distortion of epitaxial MnO films on Ag(001). XPD was further used to investigate the surface termination of perovskite SrTiO3 and BaTiO3 substrates in order to evaluate influence of different ex situ and in situ preparation procedures on the surface layers, which are crucial for quality of following film growth. Despite the similarity of local environments of Sr (Ba) and Ti atoms in the perovskite film structure an angular region in the ADCs was identified as a fingerprint with the help of MSC simulations which provided clear conclusions on the perovskite oxide surfaces. Dopant sites in quaternary perovskite manganites La1-xCaxMnO3, La1-xSrxMnO3, and La1-xCexMnO3 were studied with polar angle scans of the photoemission intensities of host and dopant atoms. Both direct comparison of experimental ADCs and to the simulations within MSC models confirm the occupation of A sites by the dopants and the structural quality of the complex oxide films.

  7. Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility.

    Science.gov (United States)

    Jain, Amber; Herman, Michael F; Ouyang, Wenjun; Subotnik, Joseph E

    2015-10-07

    We provide an in-depth investigation of transmission coefficients as computed using the augmented-fewest switches surface hopping algorithm in the low energy regime. Empirically, microscopic reversibility is shown to hold approximately. Furthermore, we show that, in some circumstances, including decoherence on top of surface hopping calculations can help recover (as opposed to destroy) oscillations in the transmission coefficient as a function of energy; these oscillations can be studied analytically with semiclassical scattering theory. Finally, in the spirit of transition state theory, we also show that transmission coefficients can be calculated rather accurately starting from the curve crossing point and running trajectories forwards and backwards.

  8. Applicability of surface complexation modelling in TVO's studies on sorption of radionuclides

    International Nuclear Information System (INIS)

    Carlsson, T.

    1994-03-01

    The report focuses on the possibility of applying surface complexation theories to the conditions at a potential repository site in Finland and of doing proper experimental work in order to determine necessary constants for the models. The report provides background information on: (1) what type experiments should be carried out in order to produce data for surface complexation modelling of sorption phenomena under potential Finnish repository conditions, and (2) how to design and perform properly such experiments, in order to gather data, develop models or both. The report does not describe in detail how proper surface complexation experiments or modelling should be carried out. The work contains several examples of information that may be valuable in both modelling and experimental work. (51 refs., 6 figs., 4 tabs.)

  9. Impact assessment procedures for sustainable development: A complexity theory perspective

    International Nuclear Information System (INIS)

    Nooteboom, Sibout

    2007-01-01

    The author assumes that effective Impact Assessment procedures should somehow contribute to sustainable development. There is no widely agreed framework for evaluating such effectiveness. The author suggests that complexity theories may offer criteria. The relevant question is 'do Impact Assessment Procedures contribute to the 'requisite variety' of a social system for it to deal with changing circumstances?' Requisite variety theoretically relates to the capability of a system to deal with changes in its environment. The author reconstructs how thinking about achieving sustainable development has developed in a sequence of discourses in The Netherlands since the 1970s. Each new discourse built on the previous ones, and is supposed to have added to 'requisite variety'. The author asserts that Impact Assessment procedures may be a necessary component in such sequences and derives possible criteria for effectiveness

  10. Complex analysis fundamentals of the classical theory of functions

    CERN Document Server

    Stalker, John

    1998-01-01

    This clear, concise introduction to the classical theory of one complex variable is based on the premise that "anything worth doing is worth doing with interesting examples." The content is driven by techniques and examples rather than definitions and theorems. This self-contained monograph is an excellent resource for a self-study guide and should appeal to a broad audience. The only prerequisite is a standard calculus course. The first chapter deals with a beautiful presentation of special functions. . . . The third chapter covers elliptic and modular functions. . . in much more detail, and from a different point of view, than one can find in standard introductory books. . . . For [the] subjects that are omitted, the author has suggested some excellent references for the reader who wants to go through these topics. The book is read easily and with great interest. It can be recommended to both students as a textbook and to mathematicians and physicists as a useful reference. ---Mathematical Reviews Mainly or...

  11. Complex space source theory of partially coherent light wave.

    Science.gov (United States)

    Seshadri, S R

    2010-07-01

    The complex space source theory is used to derive a general integral expression for the vector potential that generates the extended full Gaussian wave in terms of the input value of the vector potential of the corresponding paraxial beam. The vector potential and the fields are assumed to fluctuate on a time scale that is large compared to the wave period. The Poynting vector in the propagation direction averaged over a wave period is expressed in terms of the cross-spectral density of the fluctuating vector potential across the input plane. The Schell model is assumed for the cross-spectral density. The radiation intensity distribution and the power radiated are determined. The effect of spatial coherence on the radiation intensity distribution and the radiated power are investigated for different values of the physical parameters. Illustrative numerical results are provided to bring out the effect of spatial coherence on the propagation characteristics of the fluctuating light wave.

  12. Nonabelian Jacobian of projective surfaces geometry and representation theory

    CERN Document Server

    Reider, Igor

    2013-01-01

    The Jacobian of a smooth projective curve is undoubtedly one of the most remarkable and beautiful objects in algebraic geometry. This work is an attempt to develop an analogous theory for smooth projective surfaces - a theory of the nonabelian Jacobian of smooth projective surfaces. Just like its classical counterpart, our nonabelian Jacobian relates to vector bundles (of rank 2) on a surface as well as its Hilbert scheme of points. But it also comes equipped with the variation of Hodge-like structures, which produces a sheaf of reductive Lie algebras naturally attached to our Jacobian. This constitutes a nonabelian analogue of the (abelian) Lie algebra structure of the classical Jacobian. This feature naturally relates geometry of surfaces with the representation theory of reductive Lie algebras/groups. This work’s main focus is on providing an in-depth study of various aspects of this relation. It presents a substantial body of evidence that the sheaf of Lie algebras on the nonabelian Jacobian is an effic...

  13. Complexity and Control: Towards a Rigorous Behavioral Theory of Complex Dynamical Systems

    Science.gov (United States)

    Ivancevic, Vladimir G.; Reid, Darryn J.

    We introduce our motive for writing this book on complexity and control with a popular "complexity myth," which seems to be quite wide spread among chaos and complexity theory fashionistas: quote>Low-dimensional systems usually exhibit complex behaviours (which we know fromMay's studies of the Logisticmap), while high-dimensional systems usually exhibit simple behaviours (which we know from synchronisation studies of the Kuramoto model)...quote> We admit that this naive view on complex (e.g., human) systems versus simple (e.g., physical) systems might seem compelling to various technocratic managers and politicians; indeed, the idea makes for appealing sound-bites. However, it is enough to see both in the equations and computer simulations of pendula of various degree - (i) a single pendulum, (ii) a double pendulum, and (iii) a triple pendulum - that this popular myth is plain nonsense. The only thing that we can learn from it is what every tyrant already knows: by using force as a strong means of control, it is possible to effectively synchronise even hundreds of millions of people, at least for a while.

  14. Effective field theories for superconducting systems with multiple Fermi surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Braga, P.R., E-mail: pedro.rangel.braga@gmail.com [Departamento de Física Teórica, Instituto de Física, UERJ - Universidade do Estado do Rio de Janeiro, Rua São Francisco Xavier 524, 20550-013 Maracanã, Rio de Janeiro (Brazil); Granado, D.R., E-mail: diegorochagrana@uerj.br [Departamento de Física Teórica, Instituto de Física, UERJ - Universidade do Estado do Rio de Janeiro, Rua São Francisco Xavier 524, 20550-013 Maracanã, Rio de Janeiro (Brazil); Department of Physics and Astronomy, Ghent University, Krijgslaan 281-S9, 9000 Gent (Belgium); Guimaraes, M.S., E-mail: msguimaraes@uerj.br [Departamento de Física Teórica, Instituto de Física, UERJ - Universidade do Estado do Rio de Janeiro, Rua São Francisco Xavier 524, 20550-013 Maracanã, Rio de Janeiro (Brazil); Wotzasek, C., E-mail: clovis@if.ufrj.br [Instituto de Física, Universidade Federal do Rio de Janeiro, 21941-972, Rio de Janeiro (Brazil)

    2016-11-15

    In this work we investigate the description of superconducting systems with multiple Fermi surfaces. For the case of one Fermi surface we re-obtain the result that the superconductor is more precisely described as a topological state of matter. Studying the case of more than one Fermi surface, we obtain the effective theory describing a time reversal symmetric topological superconductor. These results are obtained by employing a general procedure to construct effective low energy actions describing states of electromagnetic systems interacting with charges and defects. The procedure consists in taking into account the proliferation or dilution of these charges and defects and its consequences for the low energy description of the electromagnetic response of the system. We find that the main ingredient entering the low energy characterization of the system with more than one Fermi surface is a non-conservation of the canonical supercurrent triggered by particular vortex configurations.

  15. Surface charge algebra in gauge theories and thermodynamic integrability

    International Nuclear Information System (INIS)

    Barnich, Glenn; Compere, Geoffrey

    2008-01-01

    Surface charges and their algebra in interacting Lagrangian gauge field theories are constructed out of the underlying linearized theory using techniques from the variational calculus. In the case of exact solutions and symmetries, the surface charges are interpreted as a Pfaff system. Integrability is governed by Frobenius' theorem and the charges associated with the derived symmetry algebra are shown to vanish. In the asymptotic context, we provide a generalized covariant derivation of the result that the representation of the asymptotic symmetry algebra through charges may be centrally extended. Comparison with Hamiltonian and covariant phase space methods is made. All approaches are shown to agree for exact solutions and symmetries while there are differences in the asymptotic context

  16. A Theory of Complex Adaptive Inquiring Organizations: Application to Continuous Assurance of Corporate Financial Information

    Science.gov (United States)

    Kuhn, John R., Jr.

    2009-01-01

    Drawing upon the theories of complexity and complex adaptive systems and the Singerian Inquiring System from C. West Churchman's seminal work "The Design of Inquiring Systems" the dissertation herein develops a systems design theory for continuous auditing systems. The dissertation consists of discussion of the two foundational theories,…

  17. Theory for stationary nonlinear wave propagation in complex magnetic geometry

    International Nuclear Information System (INIS)

    Watanabe, T.; Hojo, H.; Nishikawa, Kyoji.

    1977-08-01

    We present our recent efforts to derive a systematic calculation scheme for nonlinear wave propagation in the self-consistent plasma profile in complex magnetic-field geometry. Basic assumptions and/or approximations are i) use of the collisionless two-fluid model with an equation of state; ii) restriction to a steady state propagation and iii) existence of modified magnetic surface, modification due to Coriolis' force. We discuss four situations: i) weak-field propagation without static flow, ii) arbitrary field strength with flow in axisymmetric system, iii) weak field limit of case ii) and iv) arbitrary field strength in nonaxisymmetric torus. Except for case iii), we derive a simple variation principle, similar to that of Seligar and Whitham, by introducing appropriate coordinates. In cases i) and iii), we derive explicit results for quasilinear profile modification. (auth.)

  18. Photoelectrochemical etching of gallium nitride surface by complexation dissolution mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Miao-Rong [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China); University of Chinese Academy of Sciences, 100049 Beijing (China); Hou, Fei; Wang, Zu-Gang; Zhang, Shao-Hui [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China); Changchun University of Science and Technology, 130022 Changchun (China); Pan, Ge-Bo, E-mail: gbpan2008@sinano.ac.cn [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China)

    2017-07-15

    Graphical abstract: GaN surface was etched by 0.3 M EDTA-2Na. The proposed complexation dissolution mechanism can be applicable to almost all neutral etchants under the prerequisite of strong light and electric field. - Highlights: • GaN surface was etched by EDTA-2Na. • GaN may be dissolved into EDTA-2Na by forming Ga–EDTA complex. • We propose the complexation dissolution mechanism for the first time. - Abstract: Gallium nitride (GaN) surface was etched by 0.3 M ethylenediamine tetraacetic acid disodium (EDTA-2Na) via photoelectrochemical etching technique. SEM images reveal the etched GaN surface becomes rough and irregular. The pore density is up to 1.9 × 10{sup 9} per square centimeter after simple acid post-treatment. The difference of XPS spectra of Ga 3d, N 1s and O 1s between the non-etched and freshly etched GaN surfaces can be attributed to the formation of Ga–EDTA complex at the etching interface between GaN and EDTA-2Na. The proposed complexation dissolution mechanism can be broadly applicable to almost all neutral etchants under the prerequisite of strong light and electric field. From the point of view of environment, safety and energy, EDTA-2Na has obvious advantages over conventionally corrosive etchants. Moreover, as the further and deeper study of such nearly neutral etchants, GaN etching technology has better application prospect in photoelectric micro-device fabrication.

  19. Nonlinear mean field theory for nuclear matter and surface properties

    International Nuclear Information System (INIS)

    Boguta, J.; Moszkowski, S.A.

    1983-01-01

    Nuclear matter properties are studied in a nonlinear relativistic mean field theory. We determine the parameters of the model from bulk properties of symmetric nuclear matter and a reasonable value of the effective mass. In this work, we stress the nonrelativistic limit of the theory which is essentially equivalent to a Skyrme hamiltonian, and we show that most of the results can be obtained, to a good approximation, analytically. The strength of the required parameters is determined from the binding energy and density of nuclear matter and the effective nucleon mass. For realistic values of the parameters, the nonrelativistic approximation turns out to be quite satisfactory. Using reasonable values of the parameters, we can account for other key properties of nuclei, such as the spin-orbit coupling, surface energy, and diffuseness of the nuclear surface. Also the energy dependence of the nucleon-nucleus optical model is accounted for reasonably well except near the Fermi surface. It is found, in agreement with empirical results, that the Landau parameter F 0 is quite small in normal nuclear matter. Both density dependence and momentum dependence of the NN interaction, but especially the former, are important for nuclear saturation. The required scalar and vector coupling constants agree fairly well with those obtained from analyses of NN scattering phase shifts with one-boson-exchange models. The mean field theory provides a semiquantitative justification for the weak Skyrme interaction in odd states. The strength of the required nonlinear term is roughly consistent with that derived using a new version of the chiral mean field theory in which the vector mass as well as the nucleon mass is generated by the sigma-field. (orig.)

  20. Turbulent lubrication theory considering the surface roughness effects, 2

    International Nuclear Information System (INIS)

    Hashimoto, Hiromu; Wada, Sanae; Kobayashi, Toshinobu.

    1990-01-01

    This second paper describes an application of the generalized turbulent lubrication theory considering the surface roughness effects, which is developed in the previous paper, to the finite-width journal bearings. In the numerical analysis, the nonlinear equations for the modified turbulence coefficients are simplified to save a computation time within a satisfactory accuracy under the assumption that the shear flow is superior to the pressure flow in the turbulent lubrication films. The numerical results of pressure distribution, Sommerfeld number, attitude angle, friction coefficient and flow rate for the Reynolds number of Re=2000, 5000 and 10000 are indicated in graphic form for various values of relative roughness, and the effects of surface roughness on these static performance characteristics are discussed. Moreover, the eccentricity ratio and attitude angle of the journal bearings with homogeneous rough surface are obtained experimentally for a wide range of Sommerfeld number, and the experimental results are compared with theoretical results. (author)

  1. Embedding research in health systems: lessons from complexity theory.

    Science.gov (United States)

    Caffrey, Louise; Wolfe, Charles; McKevitt, Christopher

    2016-07-22

    Internationally, there has been increasing focus on creating health research systems. This article aims to investigate the challenges of implementing apparently simple strategies to support the development of a health research system. We focus on a case study of an English National Health Service Hospital Trust that sought to implement the national recommendation that health organisations should introduce a statement about research on all patient admission letters. We apply core concepts from complexity theory to the case study and undertake a documentary analysis of the email dialogue between staff involved in implementing this initiative. The process of implementing a research statement in patient admission letters in one clinical service took 1 year and 21 days. The length of time needed was influenced firstly by adaptive self-organisation, underpinned by competing interests. Secondly, it was influenced by the relationship between systems, rather than simply being a product of issues within those systems. The relationship between the health system and the research system was weaker than might have been expected. Responsibilities were unclear, leading to confusion and delayed action. Conventional ways of thinking about organisations suggest that change happens when leaders and managers change the strategic vision, structure or procedures in an organisation and then persuade others to rationally implement the strategy. However, health research systems are complex adaptive systems characterised by high levels of unpredictability due to self-organisation and systemic interactions, which give rise to 'emergent' properties. We argue for the need to study how micro-processes of organisational dynamics may give rise to macro patterns of behaviour and strategic organisational direction and for the use of systems approaches to investigate the emergent properties of health research systems.

  2. Complexity, Chaos, and Nonlinear Dynamics: A New Perspective on Career Development Theory

    Science.gov (United States)

    Bloch, Deborah P.

    2005-01-01

    The author presents a theory of career development drawing on nonlinear dynamics and chaos and complexity theories. Career is presented as a complex adaptive entity, a fractal of the human entity. Characteristics of complex adaptive entities, including (a) autopiesis, or self-regeneration; (b) open exchange; (c) participation in networks; (d)…

  3. Security Inequalities in North America: Reassessing Regional Security Complex Theory

    Directory of Open Access Journals (Sweden)

    Richard Kilroy

    2017-12-01

    Full Text Available This article re-evaluates earlier work done by the authors on Regional Security Complex Theory (RSCT in North America, using sectoral analysis initially developed by Buzan and Waever, but also adding the variables of institutions, identity, and interests. These variables are assessed qualitatively in the contemporary context on how they currently impress upon the process of securitization within sectoral relations between Canada, Mexico, and the United States. The article reviews the movement from bilateral security relations between these states to the development of a trilateral response to regional security challenges post- 9/11. It further addresses the present period and what appears to be a security process derailed by recent political changes and security inequalities, heightened by the election of Donald Trump in 2016. The article argues that while these three states initially evinced a convergence of regional security interests after 9/11, which did create new institutional responses, under the current conditions, divergence in political interests and security inequalities have reduced the explanatory power of RSCT in North America. Relations between states in North American are becoming less characterized by the role of institutions and interests and more by identity politics in the region.

  4. Building Better Ecological Machines: Complexity Theory and Alternative Economic Models

    Directory of Open Access Journals (Sweden)

    Jess Bier

    2016-12-01

    Full Text Available Computer models of the economy are regularly used to predict economic phenomena and set financial policy. However, the conventional macroeconomic models are currently being reimagined after they failed to foresee the current economic crisis, the outlines of which began to be understood only in 2007-2008. In this article we analyze the most prominent of this reimagining: Agent-Based models (ABMs. ABMs are an influential alternative to standard economic models, and they are one focus of complexity theory, a discipline that is a more open successor to the conventional chaos and fractal modeling of the 1990s. The modelers who create ABMs claim that their models depict markets as ecologies, and that they are more responsive than conventional models that depict markets as machines. We challenge this presentation, arguing instead that recent modeling efforts amount to the creation of models as ecological machines. Our paper aims to contribute to an understanding of the organizing metaphors of macroeconomic models, which we argue is relevant conceptually and politically, e.g., when models are used for regulatory purposes.

  5. Semiclassical perturbation theory for diffraction in heavy atom surface scattering.

    Science.gov (United States)

    Miret-Artés, Salvador; Daon, Shauli; Pollak, Eli

    2012-05-28

    The semiclassical perturbation theory formalism of Hubbard and Miller [J. Chem. Phys. 78, 1801 (1983)] for atom surface scattering is used to explore the possibility of observation of heavy atom diffractive scattering. In the limit of vanishing ℏ the semiclassical theory is shown to reduce to the classical perturbation theory. The quantum diffraction pattern is sensitive to the characteristics of the beam of incoming particles. Necessary conditions for observation of quantum diffraction are derived for the angular width of the incoming beam. An analytic expression for the angular distribution as a function of the angular and momentum variance of the incoming beam is obtained. We show both analytically and through some numerical results that increasing the angular width of the incident beam leads to decoherence of the quantum diffraction peaks and one approaches the classical limit. However, the incoherence of the beam in the parallel direction does not destroy the diffraction pattern. We consider the specific example of Ar atoms scattered from a rigid LiF(100) surface.

  6. Surface complexation modeling of zinc sorption onto ferrihydrite.

    Science.gov (United States)

    Dyer, James A; Trivedi, Paras; Scrivner, Noel C; Sparks, Donald L

    2004-02-01

    A previous study involving lead(II) [Pb(II)] sorption onto ferrihydrite over a wide range of conditions highlighted the advantages of combining molecular- and macroscopic-scale investigations with surface complexation modeling to predict Pb(II) speciation and partitioning in aqueous systems. In this work, an extensive collection of new macroscopic and spectroscopic data was used to assess the ability of the modified triple-layer model (TLM) to predict single-solute zinc(II) [Zn(II)] sorption onto 2-line ferrihydrite in NaNO(3) solutions as a function of pH, ionic strength, and concentration. Regression of constant-pH isotherm data, together with potentiometric titration and pH edge data, was a much more rigorous test of the modified TLM than fitting pH edge data alone. When coupled with valuable input from spectroscopic analyses, good fits of the isotherm data were obtained with a one-species, one-Zn-sorption-site model using the bidentate-mononuclear surface complex, (triple bond FeO)(2)Zn; however, surprisingly, both the density of Zn(II) sorption sites and the value of the best-fit equilibrium "constant" for the bidentate-mononuclear complex had to be adjusted with pH to adequately fit the isotherm data. Although spectroscopy provided some evidence for multinuclear surface complex formation at surface loadings approaching site saturation at pH >/=6.5, the assumption of a bidentate-mononuclear surface complex provided acceptable fits of the sorption data over the entire range of conditions studied. Regressing edge data in the absence of isotherm and spectroscopic data resulted in a fair number of surface-species/site-type combinations that provided acceptable fits of the edge data, but unacceptable fits of the isotherm data. A linear relationship between logK((triple bond FeO)2Zn) and pH was found, given by logK((triple bond FeO)2Znat1g/l)=2.058 (pH)-6.131. In addition, a surface activity coefficient term was introduced to the model to reduce the ionic strength

  7. Topological characterization of antireflective and hydrophobic rough surfaces: are random process theory and fractal modeling applicable?

    Science.gov (United States)

    Borri, Claudia; Paggi, Marco

    2015-02-01

    The random process theory (RPT) has been widely applied to predict the joint probability distribution functions (PDFs) of asperity heights and curvatures of rough surfaces. A check of the predictions of RPT against the actual statistics of numerically generated random fractal surfaces and of real rough surfaces has been only partially undertaken. The present experimental and numerical study provides a deep critical comparison on this matter, providing some insight into the capabilities and limitations in applying RPT and fractal modeling to antireflective and hydrophobic rough surfaces, two important types of textured surfaces. A multi-resolution experimental campaign using a confocal profilometer with different lenses is carried out and a comprehensive software for the statistical description of rough surfaces is developed. It is found that the topology of the analyzed textured surfaces cannot be fully described according to RPT and fractal modeling. The following complexities emerge: (i) the presence of cut-offs or bi-fractality in the power-law power-spectral density (PSD) functions; (ii) a more pronounced shift of the PSD by changing resolution as compared to what was expected from fractal modeling; (iii) inaccuracy of the RPT in describing the joint PDFs of asperity heights and curvatures of textured surfaces; (iv) lack of resolution-invariance of joint PDFs of textured surfaces in case of special surface treatments, not accounted for by fractal modeling.

  8. Research on Evolutionary Mechanism of Agile Supply Chain Network via Complex Network Theory

    Directory of Open Access Journals (Sweden)

    Nai-Ru Xu

    2016-01-01

    Full Text Available The paper establishes the evolutionary mechanism model of agile supply chain network by means of complex network theory which can be used to describe the growth process of the agile supply chain network and analyze the complexity of the agile supply chain network. After introducing the process and the suitability of taking complex network theory into supply chain network research, the paper applies complex network theory into the agile supply chain network research, analyzes the complexity of agile supply chain network, presents the evolutionary mechanism of agile supply chain network based on complex network theory, and uses Matlab to simulate degree distribution, average path length, clustering coefficient, and node betweenness. Simulation results show that the evolution result displays the scale-free property. It lays the foundations of further research on agile supply chain network based on complex network theory.

  9. Characterization of surface complexes in enhanced Raman scattering

    International Nuclear Information System (INIS)

    Roy, D.; Furtak, T.E.

    1984-01-01

    An indicator molecule, para-nitrosodimethylanaline (p-NDMA), has been used to study the chemical nature of surface complexes involving the active site for SERS in the electrochemical environment. We present evidence for positively charged Ag atoms stabilized by coadsorbed Cl - ions as the primary sites which are produced during the oxidation reduction cycle treatment of an Ag electrode. Depending on the relative number of Cl - ions which influence the Ag site the active site demonstrates a greater or lesser electron accepting character toward p-NDMA. This character is influenced by the applied voltage and by the presence of Tl + ions in the bulk of the solution near the surface. As in previously studied systems p-NDMA/Cl - /Ag complexes demonstrate charge transfer excitation which in this case is from the p-NDMA to the Ag site. These results further solidify the importance of complex formation in electrochemical SERS and suggest that caution should be applied when using SERS as a quantitative measure of surface coverage

  10. Self-Organization during Friction in Complex Surface Engineered Tribosystems

    Directory of Open Access Journals (Sweden)

    Ben D. Beake

    2010-02-01

    Full Text Available Self-organization during friction in complex surface engineered tribosystems is investigated. The probability of self-organization in these complex tribosystems is studied on the basis of the theoretical concepts of irreversible thermodynamics. It is shown that a higher number of interrelated processes within the system result in an increased probability of self-organization. The results of this thermodynamic model are confirmed by the investigation of the wear performance of a novel Ti0.2Al0.55Cr0.2Si0.03Y0.02N/Ti0.25Al0.65Cr0.1N (PVD coating with complex nano-multilayered structure under extreme tribological conditions of dry high-speed end milling of hardened H13 tool steel.

  11. Theory and simulations of adhesion receptor dimerization on membrane surfaces.

    Science.gov (United States)

    Wu, Yinghao; Honig, Barry; Ben-Shaul, Avinoam

    2013-03-19

    The equilibrium constants of trans and cis dimerization of membrane bound (2D) and freely moving (3D) adhesion receptors are expressed and compared using elementary statistical-thermodynamics. Both processes are mediated by the binding of extracellular subdomains whose range of motion in the 2D environment is reduced upon dimerization, defining a thin reaction shell where dimer formation and dissociation take place. We show that the ratio between the 2D and 3D equilibrium constants can be expressed as a product of individual factors describing, respectively, the spatial ranges of motions of the adhesive domains, and their rotational freedom within the reaction shell. The results predicted by the theory are compared to those obtained from a novel, to our knowledge, dynamical simulations methodology, whereby pairs of receptors perform realistic translational, internal, and rotational motions in 2D and 3D. We use cadherins as our model system. The theory and simulations explain how the strength of cis and trans interactions of adhesive receptors are affected both by their presence in the constrained intermembrane space and by the 2D environment of membrane surfaces. Our work provides fundamental insights as to the mechanism of lateral clustering of adhesion receptors after cell-cell contact and, more generally, to the formation of lateral microclusters of proteins on cell surfaces. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  12. Analysis the complex interaction among flexible nanoparticles and materials surface in the mechanical polishing process

    Energy Technology Data Exchange (ETDEWEB)

    Han Xuesong, E-mail: hanxuesongphd@yahoo.com.cn [School of Mechanical Engineering, Tianjin University, 300072 (China); Gan, Yong X. [Department of Mechanical, Industrial and Manufacturing Engineering, University of Toledo, OH 43606 (United States)

    2011-02-01

    Mechanical polishing (MP), being the important technique of realizing the surface planarization, has already been widely applied in the area of microelectronic manufacturing and computer manufacturing technology. The surface planarization in the MP is mainly realized by mechanical process which depended on the microdynamic behavior of nanoparticle. The complex multibody interaction among nanoparticles and materials surface is different from interaction in the macroscopic multibody system which makes the traditional classical materials machining theory cannot accurately uncover the mystery of the surface generation in the MP. Large-scale classical molecular dynamic (MD) simulation of interaction among nanoparticles and solid surface has been carried out to investigate the physical essence of surface planarization. The particles with small impact angle can generate more uniform global planarization surface but the materials removal rate is lower. The shear interaction between particle and substrate may induce large friction torque and lead to the rotation of particle. The translation plus rotation makes the nanoparticle behaved like micro-milling tool. The results show that the nanoparticles may aggregrate together and form larger cluster thus deteriorate surface the quality. This MD simulation results illuminate that the f inal planarized surface can only be acquired by synergic behavior of all particles using various means such as cutting, impacting, scratching, indentation and so on.

  13. Rethinking the Boundaries of Cognitive Load Theory in Complex Learning

    Science.gov (United States)

    Kalyuga, Slava; Singh, Anne-Marie

    2016-01-01

    In the traditional framework of cognitive load theory, it is assumed that the acquisition of domain-specific knowledge structures (or schemas) is the only instructional goal, and therefore, the theory is applicable to any instructional task. Accordingly, the basic concepts of intrinsic (productive) and extraneous (unproductive) types of cognitive…

  14. Turing’s algorithmic lens: From computability to complexity theory

    Directory of Open Access Journals (Sweden)

    Díaz, Josep

    2013-12-01

    Full Text Available The decidability question, i.e., whether any mathematical statement could be computationally proven true or false, was raised by Hilbert and remained open until Turing answered it in the negative. Then, most efforts in theoretical computer science turned to complexity theory and the need to classify decidable problems according to their difficulty. Among others, the classes P (problems solvable in polynomial time and NP (problems solvable in non-deterministic polynomial time were defined, and one of the most challenging scientific quests of our days arose: whether P = NP. This still open question has implications not only in computer science, mathematics and physics, but also in biology, sociology and economics, and it can be seen as a direct consequence of Turing’s way of looking through the algorithmic lens at different disciplines to discover how pervasive computation is.La cuestión de la decidibilidad, es decir, si es posible demostrar computacionalmente que una expresión matemática es verdadera o falsa, fue planteada por Hilbert y permaneció abierta hasta que Turing la respondió de forma negativa. Establecida la no-decidibilidad de las matemáticas, los esfuerzos en informática teórica se centraron en el estudio de la complejidad computacional de los problemas decidibles. En este artículo presentamos una breve introducción a las clases P (problemas resolubles en tiempo polinómico y NP (problemas resolubles de manera no determinista en tiempo polinómico, al tiempo que exponemos la dificultad de establecer si P = NP y las consecuencias que se derivarían de que ambas clases de problemas fueran iguales. Esta cuestión tiene implicaciones no solo en los campos de la informática, las matemáticas y la física, sino también para la biología, la sociología y la economía. La idea seminal del estudio de la complejidad computacional es consecuencia directa del modo en que Turing abordaba problemas en diferentes ámbitos mediante lo

  15. Fluid Mechanics and Complex Variable Theory: Getting Past the 19th Century

    Science.gov (United States)

    Newton, Paul K.

    2017-01-01

    The subject of fluid mechanics is a rich, vibrant, and rapidly developing branch of applied mathematics. Historically, it has developed hand-in-hand with the elegant subject of complex variable theory. The Westmont College NSF-sponsored workshop on the revitalization of complex variable theory in the undergraduate curriculum focused partly on…

  16. Complexity theory in the management of communicable diseases.

    Science.gov (United States)

    Simmons, Mike

    2003-06-01

    In nature, apparently complex behavioural patterns are the result of repetitive simple rules. Complexity science studies the application of these rules and looks for applications in society. Complexity management opportunities have developed from this science and are providing a revolutionary approach in the constantly changing workplace. This article discusses how complexity management techniques have already been applied to communicable disease management in Wales and suggests further developments. A similar approach is recommended to others in the field, while complexity management probably has wider applications in the NHS, not least in relation to the developing managed clinical networks.

  17. Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

    International Nuclear Information System (INIS)

    Mrugalla, Florian; Kast, Stefan M

    2016-01-01

    Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute–solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute–solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems. (paper)

  18. Exponential complexity and ontological theories of quantum mechanics

    International Nuclear Information System (INIS)

    Montina, A.

    2008-01-01

    Ontological theories of quantum mechanics describe a single system by means of well-defined classical variables and attribute the quantum uncertainties to our ignorance about the underlying reality represented by these variables. We consider the general class of ontological theories describing a quantum system by a set of variables with Markovian (either deterministic or stochastic) evolution. We provide proof that the number of continuous variables cannot be smaller than 2N-2, N being the Hilbert-space dimension. Thus, any ontological Markovian theory of quantum mechanics requires a number of variables which grows exponentially with the physical size. This result is relevant also in the framework of quantum Monte Carlo methods

  19. Neutrality Versus Materiality: A Thermodynamic Theory of Neutral Surfaces

    Directory of Open Access Journals (Sweden)

    Rémi Tailleux

    2016-09-01

    Full Text Available In this paper, a theory for constructing quasi-neutral density variables γ directly in thermodynamic space is formulated, which is based on minimising the absolute value of a purely thermodynamic quantity J n . Physically, J n has a dual dynamic/thermodynamic interpretation as the quantity controlling the energy cost of adiabatic and isohaline parcel exchanges on material surfaces, as well as the dependence of in-situ density on spiciness, in a description of water masses based on γ, spiciness and pressure. Mathematically, minimising | J n | in thermodynamic space is showed to be equivalent to maximising neutrality in physical space. The physics of epineutral dispersion is also reviewed and discussed. It is argued, in particular, that epineutral dispersion is best understood as the aggregate effect of many individual non-neutral stirring events (being understood here as adiabatic and isohaline events with non-zero buoyancy, so that it is only the net displacement aggregated over many events that is approximately neutral. This new view resolves an apparent paradox between the focus in neutral density theory on zero-buoyancy motions and the overwhelming evidence that lateral dispersion in the ocean is primarily caused by non-zero buoyancy processes such as tides, residual currents and sheared internal waves. The efficiency by which a physical process contributes to lateral dispersion can be characterised by its energy signature, with those processes releasing available potential energy (negative energy cost being more efficient than purely neutral processes with zero energy cost. The latter mechanism occurs in the wedge of instability, and its source of energy is the coupling between baroclinicity, thermobaricity, and density compensated temperature/salinity anomalies. Such a mechanism, which can only exist in a salty ocean, is speculated to be important for dissipating spiciness anomalies and neutral helicity. The paper also discusses potential

  20. Differential topology of complex surfaces elliptic surfaces with p g=1 smooth classification

    CERN Document Server

    Morgan, John W

    1993-01-01

    This book is about the smooth classification of a certain class of algebraicsurfaces, namely regular elliptic surfaces of geometric genus one, i.e. elliptic surfaces with b1 = 0 and b2+ = 3. The authors give a complete classification of these surfaces up to diffeomorphism. They achieve this result by partially computing one of Donalson's polynomial invariants. The computation is carried out using techniques from algebraic geometry. In these computations both thebasic facts about the Donaldson invariants and the relationship of the moduli space of ASD connections with the moduli space of stable bundles are assumed known. Some familiarity with the basic facts of the theory of moduliof sheaves and bundles on a surface is also assumed. This work gives a good and fairly comprehensive indication of how the methods of algebraic geometry can be used to compute Donaldson invariants.

  1. Constraining the Surface Energy Balance of Snow in Complex Terrain

    Science.gov (United States)

    Lapo, Karl E.

    Physically-based snow models form the basis of our understanding of current and future water and energy cycles, especially in mountainous terrain. These models are poorly constrained and widely diverge from each other, demonstrating a poor understanding of the surface energy balance. This research aims to improve our understanding of the surface energy balance in regions of complex terrain by improving our confidence in existing observations and improving our knowledge of remotely sensed irradiances (Chapter 1), critically analyzing the representation of boundary layer physics within land models (Chapter 2), and utilizing relatively novel observations to in the diagnoses of model performance (Chapter 3). This research has improved the understanding of the literal and metaphorical boundary between the atmosphere and land surface. Solar irradiances are difficult to observe in regions of complex terrain, as observations are subject to harsh conditions not found in other environments. Quality control methods were developed to handle these unique conditions. These quality control methods facilitated an analysis of estimated solar irradiances over mountainous environments. Errors in the estimated solar irradiance are caused by misrepresenting the effect of clouds over regions of topography and regularly exceed the range of observational uncertainty (up to 80Wm -2) in all regions examined. Uncertainty in the solar irradiance estimates were especially pronounced when averaging over high-elevation basins, with monthly differences between estimates up to 80Wm-2. These findings can inform the selection of a method for estimating the solar irradiance and suggest several avenues of future research for improving existing methods. Further research probed the relationship between the land surface and atmosphere as it pertains to the stable boundary layers that commonly form over snow-covered surfaces. Stable conditions are difficult to represent, especially for low wind speed

  2. Energetic Surface Smoothing of Complex Metal-Oxide Thin Films

    International Nuclear Information System (INIS)

    Willmott, P.R.; Herger, R.; Schlepuetz, C.M.; Martoccia, D.; Patterson, B.D.

    2006-01-01

    A novel energetic smoothing mechanism in the growth of complex metal-oxide thin films is reported from in situ kinetic studies of pulsed laser deposition of La 1-x Sr x MnO 3 on SrTiO 3 , using x-ray reflectivity. Below 50% monolayer coverage, prompt insertion of energetic impinging species into small-diameter islands causes them to break up to form daughter islands. This smoothing mechanism therefore inhibits the formation of large-diameter 2D islands and the seeding of 3D growth. Above 50% coverage, islands begin to coalesce and their breakup is thereby suppressed. The energy of the incident flux is instead rechanneled into enhanced surface diffusion, which leads to an increase in the effective surface temperature of ΔT≅500 K. These results have important implications on optimal conditions for nanoscale device fabrication using these materials

  3. Nanofluidic structures with complex three-dimensional surfaces

    International Nuclear Information System (INIS)

    Stavis, Samuel M; Gaitan, Michael; Strychalski, Elizabeth A

    2009-01-01

    Nanofluidic devices have typically explored a design space of patterns limited by a single nanoscale structure depth. A method is presented here for fabricating nanofluidic structures with complex three-dimensional (3D) surfaces, utilizing a single layer of grayscale photolithography and standard integrated circuit manufacturing tools. This method is applied to construct nanofluidic devices with numerous (30) structure depths controlled from ∼10 to ∼620 nm with an average standard deviation of 1 cm. A prototype 3D nanofluidic device is demonstrated that implements size exclusion of rigid nanoparticles and variable nanoscale confinement and deformation of biomolecules.

  4. Ab initio theory of magnetic interactions at surfaces

    International Nuclear Information System (INIS)

    Sousa, C; Graaf, C de; Lopez, N; Harrison, N M; Illas, F

    2004-01-01

    The low to high spin energy transition of Ni adsorbed on regular and defective sites of MgO(100) and the relative strengths of bulk and surface magnetic coupling constants of first row transition metal oxides (MnO, FeO, CoO, NiO and CuO) are taken as examples to illustrate some deficiencies of density functional theory (DFT). For these ionic systems a cluster/periodic comparison within the same computational method (either DFT or Hartree-Fock) is used to establish that embedded cluster models provide an adequate representation. The cluster model approach is then used to obtain accurate values for the magnetic properties of interest by using explicitly correlated wavefunction methods which handle the electronic open shell rigorously as spin eigenfunctions

  5. Ab initio theory of magnetic interactions at surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Sousa, C [Departament de Quimica Fisica i Centre de Recerca en Quimica Teorica, Universitat de Barcelona i Parc Cientific de Barcelona, C/ MartI i Franques 1, E-08028 Barcelona (Spain); Graaf, C de [Departament de Quimica Fisica i Inorganica, Universitat Rovira i Virgili, P. Imperial Tarraco 1, E-43005 Tarragona (Spain); Lopez, N [Departament de Quimica Fisica i Centre de Recerca en Quimica Teorica, Universitat de Barcelona i Parc Cientific de Barcelona, C/ Marti i Franques 1, E-08028 Barcelona (Spain); Harrison, N M [Department of Chemistry, Imperial College of Science, Technology and Medicine, London SW7 2AY (United Kingdom); Illas, F [Departament de Quimica Fisica i Centre de Recerca en Quimica Teorica, Universitat de Barcelona i Parc Cientific de Barcelona, C/ Marti i Franques 1, E-08028 Barcelona (Spain)

    2004-07-07

    The low to high spin energy transition of Ni adsorbed on regular and defective sites of MgO(100) and the relative strengths of bulk and surface magnetic coupling constants of first row transition metal oxides (MnO, FeO, CoO, NiO and CuO) are taken as examples to illustrate some deficiencies of density functional theory (DFT). For these ionic systems a cluster/periodic comparison within the same computational method (either DFT or Hartree-Fock) is used to establish that embedded cluster models provide an adequate representation. The cluster model approach is then used to obtain accurate values for the magnetic properties of interest by using explicitly correlated wavefunction methods which handle the electronic open shell rigorously as spin eigenfunctions.

  6. Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

    Directory of Open Access Journals (Sweden)

    Krishnamoorthy Arumugam

    2014-04-01

    Full Text Available Applications of redox processes range over a number of scientific fields. This review article summarizes the theory behind the calculation of redox potentials in solution for species such as organic compounds, inorganic complexes, actinides, battery materials, and mineral surface-bound-species. Different computational approaches to predict and determine redox potentials of electron transitions are discussed along with their respective pros and cons for the prediction of redox potentials. Subsequently, recommendations are made for certain necessary computational settings required for accurate calculation of redox potentials. This article reviews the importance of computational parameters, such as basis sets, density functional theory (DFT functionals, and relativistic approaches and the role that physicochemical processes play on the shift of redox potentials, such as hydration or spin orbit coupling, and will aid in finding suitable combinations of approaches for different chemical and geochemical applications. Identifying cost-effective and credible computational approaches is essential to benchmark redox potential calculations against experiments. Once a good theoretical approach is found to model the chemistry and thermodynamics of the redox and electron transfer process, this knowledge can be incorporated into models of more complex reaction mechanisms that include diffusion in the solute, surface diffusion, and dehydration, to name a few. This knowledge is important to fully understand the nature of redox processes be it a geochemical process that dictates natural redox reactions or one that is being used for the optimization of a chemical process in industry. In addition, it will help identify materials that will be useful to design catalytic redox agents, to come up with materials to be used for batteries and photovoltaic processes, and to identify new and improved remediation strategies in environmental engineering, for example the

  7. Smart modeling and simulation for complex systems practice and theory

    CERN Document Server

    Ren, Fenghui; Zhang, Minjie; Ito, Takayuki; Tang, Xijin

    2015-01-01

    This book aims to provide a description of these new Artificial Intelligence technologies and approaches to the modeling and simulation of complex systems, as well as an overview of the latest scientific efforts in this field such as the platforms and/or the software tools for smart modeling and simulating complex systems. These tasks are difficult to accomplish using traditional computational approaches due to the complex relationships of components and distributed features of resources, as well as the dynamic work environments. In order to effectively model the complex systems, intelligent technologies such as multi-agent systems and smart grids are employed to model and simulate the complex systems in the areas of ecosystem, social and economic organization, web-based grid service, transportation systems, power systems and evacuation systems.

  8. Complex fluids in biological systems experiment, theory, and computation

    CERN Document Server

    2015-01-01

    This book serves as an introduction to the continuum mechanics and mathematical modeling of complex fluids in living systems. The form and function of living systems are intimately tied to the nature of surrounding fluid environments, which commonly exhibit nonlinear and history dependent responses to forces and displacements. With ever-increasing capabilities in the visualization and manipulation of biological systems, research on the fundamental phenomena, models, measurements, and analysis of complex fluids has taken a number of exciting directions. In this book, many of the world’s foremost experts explore key topics such as: Macro- and micro-rheological techniques for measuring the material properties of complex biofluids and the subtleties of data interpretation Experimental observations and rheology of complex biological materials, including mucus, cell membranes, the cytoskeleton, and blood The motility of microorganisms in complex fluids and the dynamics of active suspensions Challenges and solut...

  9. Methods of Approximation Theory in Complex Analysis and Mathematical Physics

    CERN Document Server

    Saff, Edward

    1993-01-01

    The book incorporates research papers and surveys written by participants ofan International Scientific Programme on Approximation Theory jointly supervised by Institute for Constructive Mathematics of University of South Florida at Tampa, USA and the Euler International Mathematical Instituteat St. Petersburg, Russia. The aim of the Programme was to present new developments in Constructive Approximation Theory. The topics of the papers are: asymptotic behaviour of orthogonal polynomials, rational approximation of classical functions, quadrature formulas, theory of n-widths, nonlinear approximation in Hardy algebras,numerical results on best polynomial approximations, wavelet analysis. FROM THE CONTENTS: E.A. Rakhmanov: Strong asymptotics for orthogonal polynomials associated with exponential weights on R.- A.L. Levin, E.B. Saff: Exact Convergence Rates for Best Lp Rational Approximation to the Signum Function and for Optimal Quadrature in Hp.- H. Stahl: Uniform Rational Approximation of x .- M. Rahman, S.K. ...

  10. Complexity growth in massive gravity theories, the effects of chirality, and more

    Science.gov (United States)

    Ghodrati, Mahdis

    2017-11-01

    To study the effect of parity violation on the rate of complexity growth, by using "complexity=action " conjecture, we find the complexity growth rates in different solutions of the chiral theory of topologically massive gravity (TMG) and parity-preserving theory of new massive gravity (NMG). Using the results, one can see that decreasing the parameter μ , which increases the effect of the Chern-Simons term and increases chirality, would increase the rate of growth of complexity. Also one can observe a stronger correlation between complexity growth and temperature rather than complexity growth and entropy. At the end we comment on the possible meaning of the deforming term of chiral Liouville action for the rate of complexity growth of warped conformal field theories in the tensor network renormalization picture.

  11. Theory of surface recombination of spin-polarized hydrogen

    International Nuclear Information System (INIS)

    Christou, C.T.; Haftel, M.I.

    1989-01-01

    A theory is presented, based on the Faddeev equations, for direct two-body recombination of hydrogen atoms on a liquid helium surface. The equations developed are applicable to hydrogen or deuterium atoms in any spin state, but are applied in particular to dipolar recombination of b state hydrogen atoms. The equations yield terms corresponding to one- and two-step processes. These terms are calculated for low temperatures (T = 0.1 to 1.1 K) and high field strengths (B = 4 to 14 T). The one-step term increases slowly with B, while the two-step term is rapidly decreasing. While the overall rate is quite small (∼5 x 10 -18 cm 2 /s) compared to recombination by two-body spin-relaxation, the results have important consequences in understanding the experimentally measured three-atom dipolar surface recombination rates. In three-atom recombination, where the role of spin-relaxation and the two-atom one-step processes are repressed, the role of the underlying two-atom, two-step process is enhanced. The field dependence of the process relevant to the three-atom system is calculated and found to be in fairly good agreement with the experimental three-atom data. The role of possible liquid excitations in enhancing the contribution of the two-step processes is also discussed. 33 refs.; 1 figure; 6 tabs

  12. A numerical assessment of rough surface scattering theories. I - Horizontal polarization. II - Vertical polarization

    Science.gov (United States)

    Rodriguez, Ernesto; Kim, Yunjin; Durden, Stephen L.

    1992-01-01

    A numerical evaluation is presented of the regime of validity for various rough surface scattering theories against numerical results obtained by employing the method of moments. The contribution of each theory is considered up to second order in the perturbation expansion for the surface current. Considering both vertical and horizontal polarizations, the unified perturbation method provides best results among all theories weighed.

  13. Bulk and boundary invariants for complex topological insulators from K-theory to physics

    CERN Document Server

    Prodan, Emil

    2016-01-01

    This monograph offers an overview of rigorous results on fermionic topological insulators from the complex classes, namely, those without symmetries or with just a chiral symmetry. Particular focus is on the stability of the topological invariants in the presence of strong disorder, on the interplay between the bulk and boundary invariants and on their dependence on magnetic fields. The first part presents motivating examples and the conjectures put forward by the physics community, together with a brief review of the experimental achievements. The second part develops an operator algebraic approach for the study of disordered topological insulators. This leads naturally to use analysis tools from K-theory and non-commutative geometry, such as cyclic cohomology, quantized calculus with Fredholm modules and index pairings. New results include a generalized Streda formula and a proof of the delocalized nature of surface states in topological insulators with non-trivial invariants. The concluding chapter connect...

  14. The Implications of Complex Adaptive Systems Theory for C2

    National Research Council Canada - National Science Library

    Grisogono, Anne-Marie

    2006-01-01

    .... We have been researching how application of a CAS perspective to the most pressing and complex problems that defence faces can provide more effective tools and techniques to enable higher levels...

  15. Complex molecular orbital method: open-shell theory

    International Nuclear Information System (INIS)

    Hendekovic, J.

    1976-01-01

    A singe-determinant open-shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations

  16. Complex Automated Negotiations Theories, Models, and Software Competitions

    CERN Document Server

    Zhang, Minjie; Robu, Valentin; Matsuo, Tokuro

    2013-01-01

    Complex Automated Negotiations are a widely studied, emerging area in the field of Autonomous Agents and Multi-Agent Systems. In general, automated negotiations can be complex, since there are a lot of factors that characterize such negotiations. For this book, we solicited papers on all aspects of such complex automated negotiations, which are studied in the field of Autonomous Agents and Multi-Agent Systems. This book includes two parts, which are Part I: Agent-based Complex Automated Negotiations and Part II: Automated Negotiation Agents Competition. Each chapter in Part I is an extended version of ACAN 2011 papers after peer reviews by three PC members. Part II includes ANAC 2011 (The Second Automated Negotiating Agents Competition), in which automated agents who have different negotiation strategies and implemented by different developers are automatically negotiate in the several negotiation domains. ANAC is an international competition in which automated negotiation strategies, submitted by a number of...

  17. R matrix: its relation to Titchmarsh-Weyl theory and its complex rotated analogue

    International Nuclear Information System (INIS)

    Elander, N.; Krylstedt, P.; Braendas, E.; Engdahl, E.

    1986-01-01

    The R matrix theory in its simplest form is discussed and analyzed in terms of the classical Titchmarsh-Weyl's theory for a singular second order differential equation. It is observed that the R matrix described as an abstract R operator is contained in the framework of Weyls classical extension to an infinite interval of finite Sturm-Liuoville theory. As a result they find that the exterior complex rotation method can be synthesized with the R matrix theory to obtain a method for deriving the S matrix poles out in the complex energy or momentum planes

  18. To address surface reaction network complexity using scaling relations machine learning and DFT calculations

    International Nuclear Information System (INIS)

    Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.

    2017-01-01

    Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Lastly, propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations.

  19. Linear systems formulation of scattering theory for rough surfaces with arbitrary incident and scattering angles.

    Science.gov (United States)

    Krywonos, Andrey; Harvey, James E; Choi, Narak

    2011-06-01

    Scattering effects from microtopographic surface roughness are merely nonparaxial diffraction phenomena resulting from random phase variations in the reflected or transmitted wavefront. Rayleigh-Rice, Beckmann-Kirchhoff. or Harvey-Shack surface scatter theories are commonly used to predict surface scatter effects. Smooth-surface and/or paraxial approximations have severely limited the range of applicability of each of the above theoretical treatments. A recent linear systems formulation of nonparaxial scalar diffraction theory applied to surface scatter phenomena resulted first in an empirically modified Beckmann-Kirchhoff surface scatter model, then a generalized Harvey-Shack theory that produces accurate results for rougher surfaces than the Rayleigh-Rice theory and for larger incident and scattered angles than the classical Beckmann-Kirchhoff and the original Harvey-Shack theories. These new developments simplify the analysis and understanding of nonintuitive scattering behavior from rough surfaces illuminated at arbitrary incident angles.

  20. Uranium(VI) sorption onto magnetite. Increasing confidence in surface complexation models using chemically evident surface chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Bok, Frank [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

    2017-06-01

    Surface complexation models have made great efforts in describing the sorption of various radionuclides on naturally occurring mineral phases. Unfortunately, many of the published sorption parameter sets are built upon unrealistic or even wrong surface chemistry. This work describes the benefit of combining spectroscopic and batch sorption experimental data to create a reliable and consistent surface complexation parameter set.

  1. Economic Decision Making: Application of the Theory of Complex Systems

    Science.gov (United States)

    Kitt, Robert

    In this chapter the complex systems are discussed in the context of economic and business policy and decision making. It will be showed and motivated that social systems are typically chaotic, non-linear and/or non-equilibrium and therefore complex systems. It is discussed that the rapid change in global consumer behaviour is underway, that further increases the complexity in business and management. For policy making under complexity, following principles are offered: openness and international competition, tolerance and variety of ideas, self-reliability and low dependence on external help. The chapter contains four applications that build on the theoretical motivation of complexity in social systems. The first application demonstrates that small economies have good prospects to gain from the global processes underway, if they can demonstrate production flexibility, reliable business ethics and good risk management. The second application elaborates on and discusses the opportunities and challenges in decision making under complexity from macro and micro economic perspective. In this environment, the challenges for corporate management are being also permanently changed: the balance between short term noise and long term chaos whose attractor includes customers, shareholders and employees must be found. The emergence of chaos in economic relationships is demonstrated by a simple system of differential equations that relate the stakeholders described above. The chapter concludes with two financial applications: about debt and risk management. The non-equilibrium economic establishment leads to additional problems by using excessive borrowing; unexpected downturns in economy can more easily kill companies. Finally, the demand for quantitative improvements in risk management is postulated. Development of the financial markets has triggered non-linearity to spike in prices of various production articles such as agricultural and other commodities that has added market

  2. Reliability of surface EMG measurements from the suprahyoid muscle complex

    DEFF Research Database (Denmark)

    Kothari, Mohit; Stubbs, Peter William; Pedersen, Asger Roer

    2017-01-01

    of using the suprahyoid muscle complex (SMC) using surface electromyography (sEMG) to assess changes to neural pathways by determining the reliability of measurements in healthy participants over days. Methods: Seventeen healthy participants were recruited. Measurements were performed twice with one week...... on stimulus type/intensity) had significantly different MEP values between day 1 and day 2 for single pulse and paired pulse TMS. A large stimulus artefact resulted in MEP responses that could not be assessed in four participants. Conclusions: The assessment of the SMC using sEMG following TMS was poorly...... reliable for ≈50% of participants. Although using sEMG to assess swallowing musculature function is easier to perform clinically and more comfortable to patients than invasive measures, as the measurement of muscle activity using TMS is unreliable, the use of sEMG for this muscle group is not recommended...

  3. Complexity theory and genetics: The computational power of crossing over

    Czech Academy of Sciences Publication Activity Database

    Pudlák, Pavel

    2001-01-01

    Roč. 171, č. 1 (2001), s. 201-223 ISSN 0890-5401 R&D Projects: GA AV ČR IAA1019901 Institutional research plan: CEZ:AV0Z1019905; CEZ:AV0Z1019905 Keywords : complexity * genetics * croning over Subject RIV: BA - General Mathematics Impact factor: 0.571, year: 2001

  4. Complex vector triads in spinor theory in Minkowski space

    International Nuclear Information System (INIS)

    Zhelnorovich, V.A.

    1990-01-01

    It is shown that tensor equations corresponding to the spinor Dirac equations represent a three-dimensional part of four-dimensional vector equations. The equations are formulated in an evidently invariant form in antisymmetric tensor components and in the corresponding components of a complex vector triad. A complete system of relativistically invariant tensor equations is ascertained

  5. Spin Propensities of Octahedral Complexes From Density Functional Theory

    DEFF Research Database (Denmark)

    Mortensen, Sara R.; Kepp, Kasper Planeta

    2015-01-01

    assessment of spin state propensities versus ligand and metal type and reveal, e.g., that CN- is consistently weaker than CO for M(II) but stronger than CO for M(III) and SCN- and NCS- change order in M(II) versus M(III) complexes. Contrary to expectation based on the spectrochemical series, Cl- and Br...

  6. Practical ethical theory for nurses responding to complexity in care.

    Science.gov (United States)

    Fairchild, Roseanne Moody

    2010-05-01

    In the context of health care system complexity, nurses need responsive leadership and organizational support to maintain intrinsic motivation, moral sensitivity and a caring stance in the delivery of patient care. The current complexity of nurses' work environment promotes decreases in work motivation and moral satisfaction, thus creating motivational and ethical dissonance in practice. These and other work-related factors increase emotional stress and burnout for nurses, prompting both new and seasoned nurse professionals to leave their current position, or even the profession. This article presents a theoretical conceptual model for professional nurses to review and make sense of the ethical reasoning skills needed to maintain a caring stance in relation to the competing values that must coexist among nurses, health care administrators, patients and families in the context of the complex health care work environments in which nurses are expected to practice. A model, Nurses' Ethical Reasoning Skills, is presented as a framework for nurses' thinking through and problem solving ethical issues in clinical practice in the context of complexity in health care.

  7. Surface Complexation of Neptunium(V) with Goethite

    International Nuclear Information System (INIS)

    Jerden, James L.; Kropf, A. Jeremy

    2007-01-01

    Batch adsorption experiments in which neptunium-bearing solutions were reacted with goethite (alpha-FeOOH) have been performed to study uptake mechanisms in sodium chloride and calcium-bearing sodium silicate solutions. This paper presents results identifying and quantifying the mechanisms by which neptunium is adsorbed as a function of pH and reaction time (aging). Also presented are results from tests in which neptunium is reacted with goethite in the presence of other cations (uranyl and calcium) that may compete with neptunium for sorption sites. The desorption of neptunium from goethite has been studied by re-suspending the neptunium-loaded goethite samples in solutions containing no neptunium. Selected reacted sorbent samples were analyzed by x-ray absorption spectroscopy (XAS) to determine the oxidation state and molecular speciation of the adsorbed neptunium. Results have been used to establish the pH adsorption edge of neptunium on goethite in sodium chloride and calcium-bearing sodium silicate solutions. The results indicate that neptunium uptake on goethite reaches 95% at a pH of approximately 7 and begins to decrease at pH values greater than 8.5. Distribution coefficients for neptunium sorption range from less than 1000 (moles/kg) sorbed / (moles/kg) solution at pH less than 5.0 to greater than 10,000 (moles/kg) sorbed / (moles/kg) solution at pH greater than 7.0. Distribution coefficients as high as 100,000 (moles/kg) sorbed / (moles/kg) solution were recorded for the tests done in calcite equilibrated sodium silicate solutions. XAS results show that neptunium complexes with the goethite surface mainly as Np(V) (although Np(IV) is prevalent in some of the longer-duration sorption tests). The neptunium adsorbed to goethite shows Np-O bond length of approximately 1.8 angstroms which is representative of the Np-O axial bond in the neptunyl(V) complex. This neptunyl(V) ion is coordinated to 5 or 6 equatorial oxygens with Np-O bond lengths of 2

  8. Plane answers to complex questions the theory of linear models

    CERN Document Server

    Christensen, Ronald

    1987-01-01

    This book was written to rigorously illustrate the practical application of the projective approach to linear models. To some, this may seem contradictory. I contend that it is possible to be both rigorous and illustrative and that it is possible to use the projective approach in practical applications. Therefore, unlike many other books on linear models, the use of projections and sub­ spaces does not stop after the general theory. They are used wherever I could figure out how to do it. Solving normal equations and using calculus (outside of maximum likelihood theory) are anathema to me. This is because I do not believe that they contribute to the understanding of linear models. I have similar feelings about the use of side conditions. Such topics are mentioned when appropriate and thenceforward avoided like the plague. On the other side of the coin, I just as strenuously reject teaching linear models with a coordinate free approach. Although Joe Eaton assures me that the issues in complicated problems freq...

  9. Complexity theory and financial regulation: economic policy needs interdisciplinary network analysis and behavioral modeling

    NARCIS (Netherlands)

    Battiston, S.; Farmer, J.D.; Flache, A.; Garlaschelli, D.; Haldane, A.G.; Heesterbeek, H.; Hommes, C.; Jaeger, C.; May, R.; Scheffer, M.

    2016-01-01

    Traditional economic theory could not explain, much less predict, the near collapse of the financial system and its long-lasting effects on the global economy. Since the 2008 crisis, there has been increasing interest in using ideas from complexity theory to make sense of economic and financial

  10. Envisioning a New Foundation for Gifted Education: Evolving Complexity Theory (ECT) of Talent Development

    Science.gov (United States)

    Dai, David Yun

    2017-01-01

    This article presents a new theory of talent development, evolving complexity theory (ECT), in the context of the changing theoretical directions as well as the landscape of gifted education. I argue that gifted education needs a new foundation that provides a broad psychosocial basis than what the notion of giftedness can afford. A focus on…

  11. Changing the Known; Knowing the Changing: General Systems Theory Paradigms as Ways to Study Complex Change and Complex Thoughts.

    Science.gov (United States)

    Sinnott, Jan D.

    This paper discusses the utility of a general systems theory paradigm for psychology. The paradigm can be used for conceptualizing such complex phenomena as change over time in living systems, person-society interactions, and the epistemology of multiply determined changes. Consideration is also given to applications of the approach to…

  12. Computational complexity of time-dependent density functional theory

    International Nuclear Information System (INIS)

    Whitfield, J D; Yung, M-H; Tempel, D G; Aspuru-Guzik, A; Boixo, S

    2014-01-01

    Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn–Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn–Sham system can be efficiently obtained given the time-dependent density. We introduce a V-representability parameter which diverges at the boundary of the existence domain and serves to quantify the numerical difficulty of constructing the Kohn-Sham potential. For bounded values of V-representability, we present a polynomial time quantum algorithm to generate the time-dependent Kohn–Sham potential with controllable error bounds. (paper)

  13. Uncertainty analysis of point-by-point sampling complex surfaces using touch probe CMMs DOE for complex surfaces verification with CMM

    DEFF Research Database (Denmark)

    Barini, Emanuele Modesto; Tosello, Guido; De Chiffre, Leonardo

    2010-01-01

    The paper describes a study concerning point-by-point sampling of complex surfaces using tactile CMMs. A four factor, two level completely randomized factorial experiment was carried out, involving measurements on a complex surface configuration item comprising a sphere, a cylinder and a cone, co...

  14. Towards socio-material approaches in simulation-based education: lessons from complexity theory.

    Science.gov (United States)

    Fenwick, Tara; Dahlgren, Madeleine Abrandt

    2015-04-01

    Review studies of simulation-based education (SBE) consistently point out that theory-driven research is lacking. The literature to date is dominated by discourses of fidelity and authenticity - creating the 'real' - with a strong focus on the developing of clinical procedural skills. Little of this writing incorporates the theory and research proliferating in professional studies more broadly, which show how professional learning is embodied, relational and situated in social - material relations. A key concern for medical educators concerns how to better prepare students for the unpredictable and dynamic ambiguity of professional practice; this has stimulated the movement towards socio-material theories in education that address precisely this question. Among the various socio-material theories that are informing new developments in professional education, complexity theory has been of particular importance for medical educators interested in updating current practices. This paper outlines key elements of complexity theory, illustrated with examples from empirical study, to argue its particular relevance for improving SBE. Complexity theory can make visible important material dynamics, and their problematic consequences, that are not often noticed in simulated experiences in medical training. It also offers conceptual tools that can be put to practical use. This paper focuses on concepts of emergence, attunement, disturbance and experimentation. These suggest useful new approaches for designing simulated settings and scenarios, and for effective pedagogies before, during and following simulation sessions. Socio-material approaches such as complexity theory are spreading through research and practice in many aspects of professional education across disciplines. Here, we argue for the transformative potential of complexity theory in medical education using simulation as our focus. Complexity tools open questions about the socio-material contradictions inherent in

  15. Electromagnetic theories of surface-enhanced Raman spectroscopy.

    Science.gov (United States)

    Ding, Song-Yuan; You, En-Ming; Tian, Zhong-Qun; Moskovits, Martin

    2017-07-07

    Surface-enhanced Raman spectroscopy (SERS) and related spectroscopies are powered primarily by the concentration of the electromagnetic (EM) fields associated with light in or near appropriately nanostructured electrically-conducting materials, most prominently, but not exclusively high-conductivity metals such as silver and gold. This field concentration takes place on account of the excitation of surface-plasmon (SP) resonances in the nanostructured conductor. Optimizing nanostructures for SERS, therefore, implies optimizing the ability of plasmonic nanostructures to concentrate EM optical fields at locations where molecules of interest reside, and to enhance the radiation efficiency of the oscillating dipoles associated with these molecules and nanostructures. This review summarizes the development of theories over the past four decades pertinent to SERS, especially those contributing to our current understanding of SP-related SERS. Special emphasis is given to the salient strategies and theoretical approaches for optimizing nanostructures with hotspots as efficient EM near-field concentrating and far-field radiating substrates for SERS. A simple model is described in terms of which the upper limit of the SERS enhancement can be estimated. Several experimental strategies that may allow one to approach, or possibly exceed this limit, such as cascading the enhancement of the local and radiated EM field by the multiscale EM coupling of hierarchical structures, and generating hotspots by hybridizing an antenna mode with a plasmonic waveguide cavity mode, which would result in an increased local field enhancement, are discussed. Aiming to significantly broaden the application of SERS to other fields, and especially to material science, we consider hybrid structures of plasmonic nanostructures and other material phases and strategies for producing strong local EM fields at desired locations in such hybrid structures. In this vein, we consider some of the numerical

  16. Adaptive Surface Modeling of Soil Properties in Complex Landforms

    Directory of Open Access Journals (Sweden)

    Wei Liu

    2017-06-01

    Full Text Available Abstract: Spatial discontinuity often causes poor accuracy when a single model is used for the surface modeling of soil properties in complex geomorphic areas. Here we present a method for adaptive surface modeling of combined secondary variables to improve prediction accuracy during the interpolation of soil properties (ASM-SP. Using various secondary variables and multiple base interpolation models, ASM-SP was used to interpolate soil K+ in a typical complex geomorphic area (Qinghai Lake Basin, China. Five methods, including inverse distance weighting (IDW, ordinary kriging (OK, and OK combined with different secondary variables (e.g., OK-Landuse, OK-Geology, and OK-Soil, were used to validate the proposed method. The mean error (ME, mean absolute error (MAE, root mean square error (RMSE, mean relative error (MRE, and accuracy (AC were used as evaluation indicators. Results showed that: (1 The OK interpolation result is spatially smooth and has a weak bull's-eye effect, and the IDW has a stronger ‘bull’s-eye’ effect, relatively. They both have obvious deficiencies in depicting spatial variability of soil K+. (2 The methods incorporating combinations of different secondary variables (e.g., ASM-SP, OK-Landuse, OK-Geology, and OK-Soil were associated with lower estimation bias. Compared with IDW, OK, OK-Landuse, OK-Geology, and OK-Soil, the accuracy of ASM-SP increased by 13.63%, 10.85%, 9.98%, 8.32%, and 7.66%, respectively. Furthermore, ASM-SP was more stable, with lower MEs, MAEs, RMSEs, and MREs. (3 ASM-SP presents more details than others in the abrupt boundary, which can render the result consistent with the true secondary variables. In conclusion, ASM-SP can not only consider the nonlinear relationship between secondary variables and soil properties, but can also adaptively combine the advantages of multiple models, which contributes to making the spatial interpolation of soil K+ more reasonable.

  17. Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory

    International Nuclear Information System (INIS)

    Cauchy, Thomas; Ruiz, Eliseo; Alvarez, Santiago

    2006-01-01

    Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in an Fe 6 complex. The calculated exchange coupling constants are consistent with an S=5 ground state and agree well with those reported previously for other Fe III polynuclear complexes. Ferromagnetic interactions may appear through exchange pathways formed by two bridging hydroxo or oxo ligands

  18. Theory for the Emergence of Modularity in Complex Systems

    Science.gov (United States)

    Deem, Michael; Park, Jeong-Man

    2013-03-01

    Biological systems are modular, and this modularity evolves over time and in different environments. A number of observations have been made of increased modularity in biological systems under increased environmental pressure. We here develop a theory for the dynamics of modularity in these systems. We find a principle of least action for the evolved modularity at long times. In addition, we find a fluctuation dissipation relation for the rate of change of modularity at short times. We discuss a number of biological and social systems that can be understood with this framework. The modularity of the protein-protein interaction network increases when yeast are exposed to heat shock, and the modularity of the protein-protein networks in both yeast and E. coli appears to have increased over evolutionary time. Food webs in low-energy, stressful environments are more modular than those in plentiful environments, arid ecologies are more modular during droughts, and foraging of sea otters is more modular when food is limiting. The modularity of social networks changes over time: stock brokers instant messaging networks are more modular under stressful market conditions, criminal networks are more modular under increased police pressure, and world trade network modularity has decreased

  19. Theory of Change: a theory-driven approach to enhance the Medical Research Council's framework for complex interventions.

    Science.gov (United States)

    De Silva, Mary J; Breuer, Erica; Lee, Lucy; Asher, Laura; Chowdhary, Neerja; Lund, Crick; Patel, Vikram

    2014-07-05

    The Medical Research Councils' framework for complex interventions has been criticized for not including theory-driven approaches to evaluation. Although the framework does include broad guidance on the use of theory, it contains little practical guidance for implementers and there have been calls to develop a more comprehensive approach. A prospective, theory-driven process of intervention design and evaluation is required to develop complex healthcare interventions which are more likely to be effective, sustainable and scalable. We propose a theory-driven approach to the design and evaluation of complex interventions by adapting and integrating a programmatic design and evaluation tool, Theory of Change (ToC), into the MRC framework for complex interventions. We provide a guide to what ToC is, how to construct one, and how to integrate its use into research projects seeking to design, implement and evaluate complex interventions using the MRC framework. We test this approach by using ToC within two randomized controlled trials and one non-randomized evaluation of complex interventions. Our application of ToC in three research projects has shown that ToC can strengthen key stages of the MRC framework. It can aid the development of interventions by providing a framework for enhanced stakeholder engagement and by explicitly designing an intervention that is embedded in the local context. For the feasibility and piloting stage, ToC enables the systematic identification of knowledge gaps to generate research questions that strengthen intervention design. ToC may improve the evaluation of interventions by providing a comprehensive set of indicators to evaluate all stages of the causal pathway through which an intervention achieves impact, combining evaluations of intervention effectiveness with detailed process evaluations into one theoretical framework. Incorporating a ToC approach into the MRC framework holds promise for improving the design and evaluation of complex

  20. Theory of Change: a theory-driven approach to enhance the Medical Research Council's framework for complex interventions

    Science.gov (United States)

    2014-01-01

    Background The Medical Research Councils’ framework for complex interventions has been criticized for not including theory-driven approaches to evaluation. Although the framework does include broad guidance on the use of theory, it contains little practical guidance for implementers and there have been calls to develop a more comprehensive approach. A prospective, theory-driven process of intervention design and evaluation is required to develop complex healthcare interventions which are more likely to be effective, sustainable and scalable. Methods We propose a theory-driven approach to the design and evaluation of complex interventions by adapting and integrating a programmatic design and evaluation tool, Theory of Change (ToC), into the MRC framework for complex interventions. We provide a guide to what ToC is, how to construct one, and how to integrate its use into research projects seeking to design, implement and evaluate complex interventions using the MRC framework. We test this approach by using ToC within two randomized controlled trials and one non-randomized evaluation of complex interventions. Results Our application of ToC in three research projects has shown that ToC can strengthen key stages of the MRC framework. It can aid the development of interventions by providing a framework for enhanced stakeholder engagement and by explicitly designing an intervention that is embedded in the local context. For the feasibility and piloting stage, ToC enables the systematic identification of knowledge gaps to generate research questions that strengthen intervention design. ToC may improve the evaluation of interventions by providing a comprehensive set of indicators to evaluate all stages of the causal pathway through which an intervention achieves impact, combining evaluations of intervention effectiveness with detailed process evaluations into one theoretical framework. Conclusions Incorporating a ToC approach into the MRC framework holds promise for

  1. Self-Organized Complexity and Coherent Infomax from the Viewpoint of Jaynes’s Probability Theory

    Directory of Open Access Journals (Sweden)

    William A. Phillips

    2012-01-01

    Full Text Available This paper discusses concepts of self-organized complexity and the theory of Coherent Infomax in the light of Jaynes’s probability theory. Coherent Infomax, shows, in principle, how adaptively self-organized complexity can be preserved and improved by using probabilistic inference that is context-sensitive. It argues that neural systems do this by combining local reliability with flexible, holistic, context-sensitivity. Jaynes argued that the logic of probabilistic inference shows it to be based upon Bayesian and Maximum Entropy methods or special cases of them. He presented his probability theory as the logic of science; here it is considered as the logic of life. It is concluded that the theory of Coherent Infomax specifies a general objective for probabilistic inference, and that contextual interactions in neural systems perform functions required of the scientist within Jaynes’s theory.

  2. Generalization of the Activated Complex Theory of Reaction Rates. I. Quantum Mechanical Treatment

    Science.gov (United States)

    Marcus, R. A.

    1964-01-01

    In its usual form activated complex theory assumes a quasi-equilibrium between reactants and activated complex, a separable reaction coordinate, a Cartesian reaction coordinate, and an absence of interaction of rotation with internal motion in the complex. In the present paper a rate expression is derived without introducing the Cartesian assumption. The expression bears a formal resemblance to the usual one and reduces to it when the added assumptions of the latter are introduced.

  3. On topological approach to local theory of surfaces in Calabi-Yau threefolds

    DEFF Research Database (Denmark)

    Gukov, Sergei; Liu, Chiu-Chu Melissa; Sheshmani, Artan

    2017-01-01

    We study the web of dualities relating various enumerative invariants, notably Gromov-Witten invariants and invariants that arise in topological gauge theory. In particular, we study Donaldson-Thomas gauge theory and its reductions to D=4 and D=2 which are relevant to the local theory of surfaces...

  4. Using complexity theory to analyse the organisational response to resurgent tuberculosis across London.

    Science.gov (United States)

    Trenholm, Susan; Ferlie, Ewan

    2013-09-01

    We employ complexity theory to analyse the English National Health Service (NHS)'s organisational response to resurgent tuberculosis across London. Tennison (2002) suggests that complexity theory could fruitfully explore a healthcare system's response to this complex and emergent phenomenon: we explore this claim here. We also bring in established New Public Management principles to enhance our empirical analysis, which is based on data collected between late 2009 and mid-2011. We find that the operation of complexity theory based features, especially self-organisation, are significantly impacted by the macro context of a New Public Management-based regime which values control, measurement and risk management more than innovation, flexibility and lateral system building. We finally explore limitations and suggest perspectives for further research. Copyright © 2012 Elsevier Ltd. All rights reserved.

  5. Towards a Unified Theory of Health-Disease: I. Health as a complex model-object

    Directory of Open Access Journals (Sweden)

    Naomar Almeida-Filho

    2013-06-01

    Full Text Available Theory building is one of the most crucial challenges faced by basic, clinical and population research, which form the scientific foundations of health practices in contemporary societies. The objective of the study is to propose a Unified Theory of Health-Disease as a conceptual tool for modeling health-disease-care in the light of complexity approaches. With this aim, the epistemological basis of theoretical work in the health field and concepts related to complexity theory as concerned to health problems are discussed. Secondly, the concepts of model-object, multi-planes of occurrence, modes of health and disease-illness-sickness complex are introduced and integrated into a unified theoretical framework. Finally, in the light of recent epistemological developments, the concept of Health-Disease-Care Integrals is updated as a complex reference object fit for modeling health-related processes and phenomena.

  6. Simple and Multi-collision of an Ellipsoid with Planar Surfaces. Part I: Theory

    Directory of Open Access Journals (Sweden)

    Nicolae–Doru Stănescu

    2017-11-01

    Full Text Available This paper discusses the problem of simultaneous collisions between an ellipsoid and some planar surfaces. The approach is one based on the theory of screws and uses the notion of inertance. The authors consider that the coefficients of restitution are different for each planar surface and they obtain the velocities after the collision. An example concludes the theory.

  7. Self-similarity and scaling theory of complex networks

    Science.gov (United States)

    Song, Chaoming

    Scale-free networks have been studied extensively due to their relevance to many real systems as diverse as the World Wide Web (WWW), the Internet, biological and social networks. We present a novel approach to the analysis of scale-free networks, revealing that their structure is self-similar. This result is achieved by the application of a renormalization procedure which coarse-grains the system into boxes containing nodes within a given "size". Concurrently, we identify a power-law relation between the number of boxes needed to cover the network and the size of the box defining a self-similar exponent, which classifies fractal and non-fractal networks. By using the concept of renormalization as a mechanism for the growth of fractal and non-fractal modular networks, we show that the key principle that gives rise to the fractal architecture of networks is a strong effective "repulsion" between the most connected nodes (hubs) on all length scales, rendering them very dispersed. We show that a robust network comprised of functional modules, such as a cellular network, necessitates a fractal topology, suggestive of a evolutionary drive for their existence. These fundamental properties help to understand the emergence of the scale-free property in complex networks.

  8. The pervasive reach of resource-bounded Kolmogorov complexity in computational complexity theory

    Czech Academy of Sciences Publication Activity Database

    Allender, E.; Koucký, Michal; Ronneburger, D.; Roy, S.

    2011-01-01

    Roč. 77, č. 1 (2011), s. 14-40 ISSN 0022-0000 R&D Projects: GA ČR GAP202/10/0854; GA MŠk(CZ) 1M0545; GA AV ČR IAA100190902 Institutional research plan: CEZ:AV0Z10190503 Keywords : Circuit complexity * Distinguishing complexity * FewEXP * Formula size * Kolmogorov complexity Subject RIV: BA - General Mathematics Impact factor: 1.157, year: 2011 http://www.sciencedirect.com/science/article/pii/S0022000010000887

  9. CFD simulation of direct contact condensation with ANSYS CFX using surface renewal theory based heat transfer coefficients

    Energy Technology Data Exchange (ETDEWEB)

    Wanninger, Andreas; Ceuca, Sabin Cristian; Macian-Juan, Rafael [Technische Univ. Muenchen, Garching (Germany). Dept. of Nuclear Engineering

    2013-07-01

    Different approaches for the calculation of Direct Contact Condensation (DCC) using Heat Transfer Coefficients (HTC) based on the Surface Renewal Theory (SRT) are tested using the CFD simulation tool ANSYS CFX. The present work constitutes a preliminary study of the flow patterns and conditions observed using different HTC models. A complex 3D flow pattern will be observed in the CFD simulations as well as a strong coupling between the condensation rate and the two-phase flow dynamics. (orig.)

  10. What can governance theory learn from complexity theory? Mirroring two perspectives

    NARCIS (Netherlands)

    J.F.M. Koppenjan (Joop); E-H. Klijn (Erik-Hans)

    2013-01-01

    markdownabstractAbstract Recently the New Public Governance (NPG) has been suggested as an alternative paradigm to the traditional Public Administration Model (PAM) and New Public Management (NPM). NPG strongly builds upon Governance Network Theory (GNT). This suggestion assumes that the

  11. Complex language, complex thought? The relation between children's production of double embeddings and Theory of Mind

    NARCIS (Netherlands)

    Bogaerds-Hazenberg, Suzanne; Hendriks, Petra

    2016-01-01

    It has been argued (e.g., by De Villiers and colleagues) that the acquisition of sentence embedding is necessary for the development of first-order Theory of Mind (ToM): the ability to attribute beliefs to others. This raises the question whether the acquisition of double embedded sentences is

  12. Surface complexation models for uranium adsorption in the sub-surface environment

    International Nuclear Information System (INIS)

    Payne, T.E.

    2007-01-01

    Adsorption experiments with soil component minerals under a range of conditions are being used to develop models of uranium(VI) uptake in the sub-surface environment. The results show that adsorption of U on iron oxides and clay minerals is influenced by chemical factors including the pH, partial pressure of CO 2 , and the presence of ligands such as phosphate. Surface complexation models (SCMs) can be used to simulate U adsorption on these minerals. The SCMs are based on plausible mechanistic assumptions and describe the experimental data more adequately than Kd values or sorption isotherms. It is conceptually possible to simulate U sorption data on complex natural samples by combining SCMs for individual component minerals. This approach was used to develop a SCM for U adsorption to mineral assemblages from Koongarra (Australia), and produced a reasonable description of U uptake. In order to assess the applicability of experimental data to the field situation, in-situ measurements of U distributions between solid and liquid phases were undertaken at the Koongarra U deposit. This field partitioning data showed a satisfactory agreement with laboratory sorption data obtained under comparable conditions. (author)

  13. Leidenfrost drops cooling surfaces: theory and interferometric measurement

    OpenAIRE

    Van Limbeek, Michiel A. J.; Klein Schaarsberg, Martin H.; Sobac, Benjamin; Rednikov, Alexey; Sun, Chao; Colinet, Pierre; Lohse, Detlef

    2017-01-01

    When a liquid drop is placed on a highly superheated surface, it can be levitated by its own vapour. This remarkable phenomenon is referred to as the Leidenfrost effect. The thermally insulating vapour film results in a severe reduction of the heat transfer rate compared to experiments at lower surface temperatures, where the drop is in direct contact with the solid surface. A commonly made assumption is that this solid surface is isothermal, which is at least questionable for materials of lo...

  14. A novel supersymmetry in 2-dimensional Yang-Mills theory on Riemann surfaces

    International Nuclear Information System (INIS)

    Soda, Jiro

    1991-02-01

    We find a novel supersymmetry in 2-dimensional Maxwell and Yang-Mills theories. Using this supersymmetry, it is shown that the 2-dimensional Euclidean pure gauge theory on a closed Riemann surface Σ can be reduced to a topological field theory which is the 3-dimensional Chern-Simons gauge theory in the special space-time topology Σ x R. Related problems are also discussed. (author)

  15. GEOQUIMICO : an interactive tool for comparing sorption conceptual models (surface complexation modeling versus K[D])

    International Nuclear Information System (INIS)

    Hammond, Glenn E.; Cygan, Randall Timothy

    2007-01-01

    Within reactive geochemical transport, several conceptual models exist for simulating sorption processes in the subsurface. Historically, the K D approach has been the method of choice due to ease of implementation within a reactive transport model and straightforward comparison with experimental data. However, for modeling complex sorption phenomenon (e.g. sorption of radionuclides onto mineral surfaces), this approach does not systematically account for variations in location, time, or chemical conditions, and more sophisticated methods such as a surface complexation model (SCM) must be utilized. It is critical to determine which conceptual model to use; that is, when the material variation becomes important to regulatory decisions. The geochemical transport tool GEOQUIMICO has been developed to assist in this decision-making process. GEOQUIMICO provides a user-friendly framework for comparing the accuracy and performance of sorption conceptual models. The model currently supports the K D and SCM conceptual models. The code is written in the object-oriented Java programming language to facilitate model development and improve code portability. The basic theory underlying geochemical transport and the sorption conceptual models noted above is presented in this report. Explanations are provided of how these physicochemical processes are instrumented in GEOQUIMICO and a brief verification study comparing GEOQUIMICO results to data found in the literature is given

  16. General practice and the new science emerging from the theories of 'chaos' and complexity.

    OpenAIRE

    Griffiths, F; Byrne, D

    1998-01-01

    This paper outlines the general practice world view and introduces the main features of the theories of 'chaos' and complexity. From this, analogies are drawn between general practice and the theories, which suggest a different way of understanding general practice and point to future developments in general practice research. A conceptual and practical link between qualitative and quantitative methods of research is suggested. Methods of combining data about social context with data about in...

  17. Global aspects of complex geometry

    CERN Document Server

    Catanese, Fabrizio; Huckleberry, Alan T

    2006-01-01

    Present an overview of developments in Complex Geometry. This book covers topics that range from curve and surface theory through special varieties in higher dimensions, moduli theory, Kahler geometry, and group actions to Hodge theory and characteristic p-geometry.

  18. Lectures on a theory of computation and complexity over the reals (or an arbitrary ring)

    International Nuclear Information System (INIS)

    Blum, L.

    1990-01-01

    These lectures will discuss a new theory of computation and complexity which attempts to integrate key ideas from the classical theory in a setting more amenable to problems defined over continuous domains. The approach taken here is both algebraic and concrete; the underlying space is an arbitrary ring (or field) and the basic operations are polynominal (or rational) maps and tests. This approach yields results in the continuous setting analogous to the pivotal classical results of undecidability and NP-completeness over the integers, yet reflecting the special mathematical character of the underlying space. The goal of these lectures is to highlight key aspects of the new theory as well as to give exposition, in this setting, of classical ideas and results. Indeed, since this new theory is more mathematical, perhaps less dependent on logic than the classical theory, a number of key results have more straightforward and transparent proofs in this setting. One of our themes will be the comparison of results over the integers with results over the reals and complex numbers. Contrasting one theory with the other will help illuminate each, and give deeper understanding to such basic concepts as decidability, definability, computability, and complexity. 53 refs

  19. Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge

    Energy Technology Data Exchange (ETDEWEB)

    Llave, Ezequiel de la; Herrera, Santiago E.; Adam, Catherine; Méndez De Leo, Lucila P.; Calvo, Ernesto J.; Williams, Federico J., E-mail: fwilliams@qi.fcen.uba.ar [INQUIMAE-CONICET, Departamento de Química Inorgánica, Analítica y Química-Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, Buenos Aires C1428EHA (Argentina)

    2015-11-14

    The molecular and electronic structure of Os(II) complexes covalently bonded to self-assembled monolayers (SAMs) on Au(111) surfaces was studied by means of polarization modulation infrared reflection absorption spectroscopy, photoelectron spectroscopies, scanning tunneling microscopy, scanning tunneling spectroscopy, and density functional theory calculations. Attachment of the Os complex to the SAM proceeds via an amide covalent bond with the SAM alkyl chain 40° tilted with respect to the surface normal and a total thickness of 26 Å. The highest occupied molecular orbital of the Os complex is mainly based on the Os(II) center located 2.2 eV below the Fermi edge and the LUMO molecular orbital is mainly based on the bipyridine ligands located 1.5 eV above the Fermi edge.

  20. A density functional theory study of the electronic properties of Os(II) and Os(III) complexes immobilized on Au(111)

    DEFF Research Database (Denmark)

    O'Boyle, N.M.; Albrecht, Tim; Murgida, D.H.

    2007-01-01

    We present a density functional theory (DFT) study of an osmium polypyridyl complex adsorbed on Au(111). The osmium polypyridyl complex [Os(bpy)(2)(P0P)Cl](n+) [bpy is 2,2'-bipyridine, P0P is 4,4'-bipyridine, n = 1 for osmium(II), and n = 2 for osmium(III)] is bound to the surface through the fre...

  1. Service quality and maturity of health care organizations through the lens of Complexity Leadership Theory.

    Science.gov (United States)

    Horvat, Ana; Filipovic, Jovan

    2018-02-01

    This research focuses on Complexity Leadership Theory and the relationship between leadership-examined through the lens of Complexity Leadership Theory-and organizational maturity as an indicator of the performance of health organizations. The research adopts a perspective that conceptualizes organizations as complex adaptive systems and draws upon a survey of opinion of 189 managers working in Serbian health organizations. As the results indicate a dependency between functions of leadership and levels of the maturity of health organizations, we propose a model that connects the two. The study broadens our understanding of the implications of complexity thinking and its reflection on leadership functions and overall organizational performance. The correlations between leadership functions and maturity could have practical applications in policy processing, thus improving the quality of outcomes and the overall level of service quality. © 2017 John Wiley & Sons, Ltd.

  2. Lexical Complexity Development from Dynamic Systems Theory Perspective: Lexical Density, Diversity, and Sophistication

    OpenAIRE

    Reza Kalantari; Javad Gholami

    2017-01-01

    This longitudinal case study explored Iranian EFL learners’ lexical complexity (LC) through the lenses of Dynamic Systems Theory (DST). Fifty independent essays written by five intermediate to advanced female EFL learners in a TOEFL iBT preparation course over six months constituted the corpus of this study. Three Coh-Metrix indices (Graesser, McNamara, Louwerse, & Cai, 2004; McNamara & Graesser, 2012), three Lexical Complexity Analyzer indices (Lu, 2010, 2012; Lu & Ai, 2011...

  3. Interacting complex systems: Theory and application to real-world situations

    Science.gov (United States)

    Piccinini, Nicola

    The interest in complex systems has increased exponentially during the past years because it was found helpful in addressing many of today's challenges. The study of the brain, biology, earthquakes, markets and social sciences are only a few examples of the fields that have benefited from the investigation of complex systems. Internet, the increased mobility of people and the raising energy demand are among the factors that brought in contact complex systems that were isolated till a few years ago. A theory for the interaction between complex systems is becoming more and more urgent to help mankind in this transition. The present work builds upon the most recent results in this field by solving a theoretical problem that prevented previous work to be applied to important complex systems, like the brain. It also shows preliminary laboratory results of perturbation of in vitro neural networks that were done to test the theory. Finally, it gives a preview of the studies that are being done to create a theory that is even closer to the interaction between real complex systems.

  4. A classroom theory of the surface plasmon polariton

    International Nuclear Information System (INIS)

    Barchiesi, Dominique

    2012-01-01

    Surface plasmon resonance, also called the surface plasmon polariton, is an attractive illustration of basic electromagnetism. The investigation of this phenomenon in textbooks is often confusing for undergraduate students. The link between classical concepts of resonance and the solution of the problem is proposed in this work to clarify the procedure. The relationship with the course of solid state physics is proposed using the dispersion curves. The experimental setups are also mentioned. (paper)

  5. Non-perturbative string theories and singular surfaces

    International Nuclear Information System (INIS)

    Bochicchio, M.

    1990-01-01

    Singular surfaces are shown to be dense in the Teichmueller space of all Riemann surfaces and in the grasmannian. This happens because a regular surface of genus h, obtained identifying 2h disks in pairs, can be approximated by a very large genus singular surface with punctures dense in the 2h disks. A scale ε is introduced and the approximate genus is defined as half the number of connected regions covered by punctures of radius ε. The non-perturbative partition function is proposed to be a scaling limit of the partition function on such infinite genus singular surfaces with a weight which is the coupling constant g raised to the approximate genus. For a gaussian model in any space-time dimension the regularized partition function on singular surfaces of infinite genus is the partition function of a two-dimensional lattice gas of charges and monopoles. It is shown that modular invariance of the partition function implies a version of the Dirac quantization condition for the values of the e/m charges. Before the scaling limit the phases of the lattice gas may be classified according to the 't Hooft criteria for the condensation of e/m operators. (orig.)

  6. Complexation of Polyelectrolytes with Hydrophobic Drug Molecules in Salt-Free Solution: Theory and Simulations.

    Science.gov (United States)

    Lei, Qun-Li; Hadinoto, Kunn; Ni, Ran

    2017-04-18

    The delivery and dissolution of poorly soluble drugs is challenging in the pharmaceutical industry. One way to significantly improve the delivery efficiency is to incorporate these hydrophobic small molecules into a colloidal polyelectrolyes(PE)-drug complex in their ionized states. Despite its huge application value, the general mechanism of PE collapse and complex formation in this system has not been well understood. In this work, by combining a mean-field theory with extensive molecular simulations, we unveil the phase behaviors of the system under dilute and salt-free conditions. We find that the complexation is a first-order-like phase transition triggered by the hydrophobic attraction between the drug molecules. Importantly, the valence ratio between the drug molecule and PE monomer plays a crucial role in determining the stability and morphology of the complex. Moreover, the sign of the zeta potential and the net charge of the complex are found to be inverted as the hydrophobicity of the drug molecules increases. Both theory and simulation indicate that the complexation point and complex morphology and the electrostatic properties of the complex have a weak dependence on chain length. Finally, the dynamics aspect of PE-drug complexation is also explored, and it is found that the complex can be trapped into a nonequilibrium glasslike state when the hydropobicity of the drug molecule is too strong. Our work gives a clear physical picture behind the PE-drug complexation phenomenon and provides guidelines to fabricate the colloidal PE-drug complex with the desired physical characteristics.

  7. Existentialism and organization behaviour : How existentialism can have a contribution to complexity theory and sense-making

    NARCIS (Netherlands)

    Blomme, R.J.; Bornebroek te Lintelo, K.

    2012-01-01

    This article aims to develop a conception consisting of insights from complexity theory and additional notions from Weick’s sense-making theory and existentialism for examining organization behaviour.

  8. Get a grip on chaos: Tailored measures for complex systems on surfaces

    Science.gov (United States)

    Firle, Sascha Oliver

    Complex systems are ubiquitous in physics, biology and mathematics. This thesis is concerned with describing and understanding complex systems. Some new concepts about how large systems can be viewed in a lower dimensional framework are proposed. The systems presented are examples from ecology and chemistry. In both cases we have a large amount of interacting units that can be understood by The predator-prey system investigated consists of ground beetles, Pterostichus cuprens L. (Coleoptera: Carabidae), that feeds on bird-cherry oat aphids. The beetles' movement can consistently be described by a combined model of surface diffusion and biased random walk. This allows conclusions about how fast and in which fashion the beetle covers its habitat. Movement is dependent on aphid densities and predation, in turn modifies aphid distributions locally. The presented generalized functional response theory describes predation rates in the presence of spatial heterogeneity. A single measure for fragmentation captures all essential features of the prey aggregation and allows the estimation of outbreak densities and distributions. The chemical example is the catalytic oxidation of CO on a Pt(110) single crystal surface. Unstable periodic orbits reconstructed from experimental data are used to reveal the topology of the attractor, underlying the time series dynamics. The found braid supports an orbit which implies that the time series is chaotic. The system is simulated numerically by a set of partial differential equations for surface coverage in one space dimension. The bifurcation diagram of the corresponding traveling wave ODE reveals the homoclinic and heteroclinic orbits that organize the phase space and mediate the transition to chaos. Studies in the PDE- framework relate this to the stability and to the interaction of pulse-like solutions.

  9. Some elements of a theory of multidimensional complex variables. I - General theory. II - Expansions of analytic functions and application to fluid flows

    Science.gov (United States)

    Martin, E. Dale

    1989-01-01

    The paper introduces a new theory of N-dimensional complex variables and analytic functions which, for N greater than 2, is both a direct generalization and a close analog of the theory of ordinary complex variables. The algebra in the present theory is a commutative ring, not a field. Functions of a three-dimensional variable were defined and the definition of the derivative then led to analytic functions.

  10. Formulation of dynamical theory of X-ray diffraction for perfect crystals in the Laue case using the Riemann surface.

    Science.gov (United States)

    Saka, Takashi

    2016-05-01

    The dynamical theory for perfect crystals in the Laue case was reformulated using the Riemann surface, as used in complex analysis. In the two-beam approximation, each branch of the dispersion surface is specified by one sheet of the Riemann surface. The characteristic features of the dispersion surface are analytically revealed using four parameters, which are the real and imaginary parts of two quantities specifying the degree of departure from the exact Bragg condition and the reflection strength. By representing these parameters on complex planes, these characteristics can be graphically depicted on the Riemann surface. In the conventional case, the absorption is small and the real part of the reflection strength is large, so the formulation is the same as the traditional analysis. However, when the real part of the reflection strength is small or zero, the two branches of the dispersion surface cross, and the dispersion relationship becomes similar to that of the Bragg case. This is because the geometrical relationships among the parameters are similar in both cases. The present analytical method is generally applicable, irrespective of the magnitudes of the parameters. Furthermore, the present method analytically revealed many characteristic features of the dispersion surface and will be quite instructive for further numerical calculations of rocking curves.

  11. Micro-Level Affect Dynamics in Psychopathology Viewed From Complex Dynamical System Theory

    NARCIS (Netherlands)

    Wichers, M.; Wigman, J. T. W.; Myin-Germeys, I.

    2015-01-01

    This article discusses the role of moment-to-moment affect dynamics in mental disorder and aims to integrate recent literature on this topic in the context of complex dynamical system theory. First, we will review the relevance of temporal and contextual aspects of affect dynamics in relation to

  12. Generalization of the Activated Complex Theory of Reaction Rates. II. Classical Mechanical Treatment

    Science.gov (United States)

    Marcus, R. A.

    1964-01-01

    In its usual classical form activated complex theory assumes a particular expression for the kinetic energy of the reacting system -- one associated with a rectilinear motion along the reaction coordinate. The derivation of the rate expression given in the present paper is based on the general kinetic energy expression.

  13. Neutral Theory: From Complex Population History to Natural Selection and Sociocultural Phenomena in Human Populations.

    Science.gov (United States)

    Austerlitz, Frédéric; Heyer, Evelyne

    2018-06-01

    Here, we present a synthetic view on how Kimura's Neutral theory has helped us gaining insight on the different evolutionary forces that shape human evolution. We put this perspective in the frame of recent emerging challenges: the use of whole genome data for reconstructing population histories, natural selection on complex polygenic traits, and integrating cultural processes in human evolution.

  14. Organizational Change at the Edge of Chaos: A Complexity Theory Perspective of Autopoietic Systems

    Science.gov (United States)

    Susini, Domenico, III.

    2010-01-01

    This qualitative phenomenological study includes explorations of organizational change phenomena from the vantage point of complexity theory as experienced through the lived experiences of eight senior level managers and executives based in Northern N.J. who have experienced crisis situations in their organizations. Concepts from the natural…

  15. Reconceptualizing children's complex discharge with health systems theory: novel integrative review with embedded expert consultation and theory development.

    Science.gov (United States)

    Noyes, Jane; Brenner, Maria; Fox, Patricia; Guerin, Ashleigh

    2014-05-01

    To report a novel review to develop a health systems model of successful transition of children with complex healthcare needs from hospital to home. Children with complex healthcare needs commonly experience an expensive, ineffectual and prolonged nurse-led discharge process. Children gain no benefit from prolonged hospitalization and are exposed to significant harm. Research to enable intervention development and process evaluation across the entire health system is lacking. Novel mixed-method integrative review informed by health systems theory. DATA  CINAHL, PsychInfo, EMBASE, PubMed, citation searching, personal contact. REVIEW  Informed by consultation with experts. English language studies, opinion/discussion papers reporting research, best practice and experiences of children, parents and healthcare professionals and purposively selected policies/guidelines from 2002-December 2012 were abstracted using Framework synthesis, followed by iterative theory development. Seven critical factors derived from thirty-four sources across five health system levels explained successful discharge (new programme theory). All seven factors are required in an integrated care pathway, with a dynamic communication loop to facilitate effective discharge (new programme logic). Current health system responses were frequently static and critical success factors were commonly absent, thereby explaining ineffectual discharge. The novel evidence-based model, which reconceptualizes 'discharge' as a highly complex longitudinal health system intervention, makes a significant contribution to global knowledge to drive practice development. Research is required to develop process and outcome measures at different time points in the discharge process and future trials are needed to determine the effectiveness of integrated health system discharge models. © 2013 John Wiley & Sons Ltd.

  16. Ising model of a randomly triangulated random surface as a definition of fermionic string theory

    International Nuclear Information System (INIS)

    Bershadsky, M.A.; Migdal, A.A.

    1986-01-01

    Fermionic degrees of freedom are added to randomly triangulated planar random surfaces. It is shown that the Ising model on a fixed graph is equivalent to a certain Majorana fermion theory on the dual graph. (orig.)

  17. High intensity surface plasma waves, theory and PIC simulations

    Science.gov (United States)

    Raynaud, M.; Héron, A.; Adam, J.-C.

    2018-01-01

    With the development of intense (>1019 W cm-2) short pulses (≤25 fs) laser with very high contrast, surface plasma wave (SPW) can be explored in the relativistic regime. As the SPW propagates with a phase velocity close to the speed of light it may results in a strong acceleration of electron bunches along the surface permitting them to reach relativistic energies. This may be important e.g. for applications in the field of plasma-based accelerators. We investigate in this work the excitation of SPWs on grating preformed over-dense plasmas for laser intensities ranging from 1019 up to 1021 W cm-2. We discuss the nature of the interaction with respect to the solid case in which surface plasmon can be resonantly excited with weak laser intensity. In particular, we show the importance of the pulse duration and focalization of the laser beam on the amplitude of the SPW.

  18. A review of the theories of non-critical strings and random surfaces

    International Nuclear Information System (INIS)

    Ambjoern, J.

    1988-11-01

    I review the basic properties of the theory of random surfaces. It is shown that the theory gives a correct description of strings in dimensions d≤1 and of matter fields with central charge c≤1. In this region it coincides with the new results of Knizhnik, Polyakov and Zamolodchikov. Analytical and numerical results for the discretized model and for the standard continuum string model for d>1 indicate a trivial theory in this region. (orig.)

  19. TENSOR CALCULUS with applications to Differential Theory of Surfaces and Dynamics

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.

    The present outline on tensor calculus with special application to differential theory of surfaces and dynamics represents a modified and extended version of a lecture note written by the author as an introduction to a course on shell theory given together with Ph.D. Jesper Winther Stærdahl...

  20. Uncertainty analysis of point by point sampling complex surfaces using touch probe CMMs

    DEFF Research Database (Denmark)

    Barini, Emanuele; Tosello, Guido; De Chiffre, Leonardo

    2007-01-01

    The paper describes a study concerning point by point scanning of complex surfaces using tactile CMMs. A four factors-two level full factorial experiment was carried out, involving measurements on a complex surface configuration item comprising a sphere, a cylinder and a cone, combined in a singl...

  1. Cryptographic applications of analytic number theory complexity lower bounds and pseudorandomness

    CERN Document Server

    2003-01-01

    The book introduces new ways of using analytic number theory in cryptography and related areas, such as complexity theory and pseudorandom number generation. Key topics and features: - various lower bounds on the complexity of some number theoretic and cryptographic problems, associated with classical schemes such as RSA, Diffie-Hellman, DSA as well as with relatively new schemes like XTR and NTRU - a series of very recent results about certain important characteristics (period, distribution, linear complexity) of several commonly used pseudorandom number generators, such as the RSA generator, Blum-Blum-Shub generator, Naor-Reingold generator, inversive generator, and others - one of the principal tools is bounds of exponential sums, which are combined with other number theoretic methods such as lattice reduction and sieving - a number of open problems of different level of difficulty and proposals for further research - an extensive and up-to-date bibliography Cryptographers and number theorists will find th...

  2. Understanding colloidal charge renormalization from surface chemistry: Experiment and theory

    Science.gov (United States)

    Gisler, T.; Schulz, S. F.; Borkovec, M.; Sticher, H.; Schurtenberger, P.; D'Aguanno, B.; Klein, R.

    1994-12-01

    In this paper we report on the charging behavior of latex particles in aqueous suspensions. We use static light scattering and acid-base titrations as complementary techniques to observe both effective and bare particle charges. Acid-base titrations at various ionic strengths provide the pH dependent charging curves. The surface chemical parameters (dissociation constant of the acidic carboxylic groups, total density of ionizable sites and Stern capacitance) are determined from fits of a Stern layer model to the titration data. We find strong evidence that the dissociation of protons is the only specific adsorption process. Effective particle charges are determined by fits of integral equation calculations of the polydisperse static structure factor to the static light scattering data. A generalization of the Poisson-Boltzmann cell model including the dissociation of the acidic surface groups and the autodissociation of water is used to predict effective particle charges from the surface chemical parameters determined by the titration experiments. We find that the light scattering data are best described by a model where a small fraction of the ionizable surface sites are sulfate groups which are completely dissociated at moderate pH. These effective charges are comparable to the predictions by a basic cell model where charge regulation is absent.

  3. Leidenfrost drops cooling surfaces: theory and interferometric measurement

    NARCIS (Netherlands)

    Van Limbeek, Michiel A. J.; Klein Schaarsberg, Martin H.; Sobac, Benjamin; Rednikov, Alexey; Sun, Chao; Colinet, Pierre; Lohse, Detlef

    2017-01-01

    When a liquid drop is placed on a highly superheated surface, it can be levitated by its own vapour. This remarkable phenomenon is referred to as the Leidenfrost effect. The thermally insulating vapour film results in a severe reduction of the heat transfer rate compared to experiments at lower

  4. Comparison of the GHSSmooth and the Rayleigh-Rice surface scatter theories

    Science.gov (United States)

    Harvey, James E.; Pfisterer, Richard N.

    2016-09-01

    The scalar-based GHSSmooth surface scatter theory results in an expression for the BRDF in terms of the surface PSD that is very similar to that provided by the rigorous Rayleigh-Rice (RR) vector perturbation theory. However it contains correction factors for two extreme situations not shared by the RR theory: (i) large incident or scattered angles that result in some portion of the scattered radiance distribution falling outside of the unit circle in direction cosine space, and (ii) the situation where the relevant rms surface roughness, σrel, is less than the total intrinsic rms roughness of the scattering surface. Also, the RR obliquity factor has been discovered to be an approximation of the more general GHSSmooth obliquity factor due to a little-known (or long-forgotten) implicit assumption in the RR theory that the surface autocovariance length is longer than the wavelength of the scattered radiation. This assumption allowed retaining only quadratic terms and lower in the series expansion for the cosine function, and results in reducing the validity of RR predictions for scattering angles greater than 60°. This inaccurate obliquity factor in the RR theory is also the cause of a complementary unrealistic "hook" at the high spatial frequency end of the predicted surface PSD when performing the inverse scattering problem. Furthermore, if we empirically substitute the polarization reflectance, Q, from the RR expression for the scalar reflectance, R, in the GHSSmooth expression, it inherits all of the polarization capabilities of the rigorous RR vector perturbation theory.

  5. Loss of 'complexity' and aging. Potential applications of fractals and chaos theory to senescence

    Science.gov (United States)

    Lipsitz, L. A.; Goldberger, A. L.

    1992-01-01

    The concept of "complexity," derived from the field of nonlinear dynamics, can be adapted to measure the output of physiologic processes that generate highly variable fluctuations resembling "chaos." We review data suggesting that physiologic aging is associated with a generalized loss of such complexity in the dynamics of healthy organ system function and hypothesize that such loss of complexity leads to an impaired ability to adapt to physiologic stress. This hypothesis is supported by observations showing an age-related loss of complex variability in multiple physiologic processes including cardiovascular control, pulsatile hormone release, and electroencephalographic potentials. If further research supports this hypothesis, measures of complexity based on chaos theory and the related geometric concept of fractals may provide new ways to monitor senescence and test the efficacy of specific interventions to modify the age-related decline in adaptive capacity.

  6. Prediction of iodide adsorption on oxides by surface complexation modeling with spectroscopic confirmation.

    Science.gov (United States)

    Nagata, Takahiro; Fukushi, Keisuke; Takahashi, Yoshio

    2009-04-15

    A deficiency in environmental iodine can cause a number of health problems. Understanding how iodine is sequestered by materials is helpful for evaluating and developing methods for minimizing human health effects related to iodine. In addition, (129)I is considered to be strategically important for safety assessment of underground radioactive waste disposal. To assess the long-term stability of disposed radioactive waste, an understanding of (129)I adsorption on geologic materials is essential. Therefore, the adsorption of I(-) on naturally occurring oxides is of environmental concern. The surface charges of hydrous ferric oxide (HFO) in NaI electrolyte solutions were measured by potentiometric acid-base titration. The surface charge data were analyzed by means of an extended triple-layer model (ETLM) for surface complexation modeling to obtain the I(-) adsorption reaction and its equilibrium constant. The adsorption of I(-) was determined to be an outer-sphere process from ETLM analysis, which was consistent with independent X-ray absorption near-edge structure (XANES) observation of I(-) adsorbed on HFO. The adsorption equilibrium constants for I(-) on beta-TiO(2) and gamma-Al(2)O(3) were also evaluated by analyzing the surface charge data of these oxides in NaI solution as reported in the literature. Comparison of these adsorption equilibrium constants for HFO, beta-TiO(2), and gamma-Al(2)O(3) based on site-occupancy standard states permitted prediction of I(-) adsorption equilibrium constants for all oxides by means of the Born solvation theory. The batch adsorption data for I(-) on HFO and amorphous aluminum oxide were reasonably reproduced by ETLM with the predicted equilibrium constants, confirming the validity of the present approach. Using the predicted adsorption equilibrium constants, we calculated distribution coefficient (K(d)) values for I(-) adsorption on common soil minerals as a function of pH and ionic strength.

  7. Dynamics of Defects and Dopants in Complex Systems: Si and Oxide Surfaces and Interfaces

    Science.gov (United States)

    Kirichenko, Taras; Yu, Decai; Banarjee, Sanjay; Hwang, Gyeong

    2004-10-01

    Fabrication of forthcoming nanometer scale electronic devices faces many difficulties including formation of extremely shallow and highly doped junctions. At present, ultra-low-energy ion implantation followed by high-temperature thermal annealing is most widely used to fabricate such ultra-shallow junctions. In the process, a great challenge lies in achieving precise control of redistribution and electrical activation of dopant impurities. Native defects (such as vacancies and interstitials) generated during implantation are known to be mainly responsible for the TED and also influence significantly the electrical activation/deactivation. Defect-dopant dynamics is rather well understood in crystalline Si and SiO2. However, little is known about their diffusion and annihilation (or precipitation) at the surfaces and interfaces, despite its growing importance in determining junction profiles as device dimensions get smaller. In this talk, we will present our density functional theory calculation results on the atomic and electronic structure and dynamical behavior of native defects and dopant-defect complexes in disordered/strained Si and oxide systems, such as i) clean and absorbent-modified Si(100) surface and subsurface layers, ii) amorphous-crystalline Si interfaces and iii) amorphous SiO2/Si interfaces. The fundamental understanding and data is essential in developing a comprehensive kinetic model for junction formation, which would contribute greatly in improving current process technologies.

  8. Surface flute waves in plasmas theory and applications

    CERN Document Server

    Girka, Volodymyr; Thumm, Manfred

    2014-01-01

    The book presents results of a comprehensive study of various features of eigen electromagnetic waves propagating across the axis of plasma filled metal waveguides with cylindrical geometry. The authors collected in one book material on various features of surface flute waves, i. e. impact of waveguide design on wave dispersion, wave damping influenced by various reasons, impact of plasma density and external magnetic field inhomogeneity on the wave, and impact of waveguide corrugation and electric current on the wave. A variety of present surface waves applications and possible future applications is also included. Using the method of successive approximations it is shown how one can solve problems, which concern real experimental devices, starting from simple models. The book applies to both professionals dealing with problems of confined plasmas and to graduate and post-graduate students specializing in the field of plasma physics and related applications.

  9. Understanding colloidal charge renormilization from surface chemistry : experiment and theory

    OpenAIRE

    Gisler, Thomas; Schulz, S. F.; Borkovec, Michal; Sticher, Hans; Schurtenberger, Peter; D'Aguanno, Bruno; Klein, Rudolf

    1994-01-01

    In this paper we report on the charging behavior of latex particles in aqueous suspensions. We use static light scattering and acid-base titrations as complementary techniques to observe both effective and bare particle charges. Acid-base titrations at various ionic strengths provide the pH dependent charging curves. The surface chemical parameters (dissociation constant of the acidic carboxylic groups, total density of ionizable sites and Stem capacitance) are determined from tits of a Stem ...

  10. Symplectic geometry on moduli spaces of holomorphic bundles over complex surfaces

    OpenAIRE

    Khesin, Boris; Rosly, Alexei

    2000-01-01

    We give a comparative description of the Poisson structures on the moduli spaces of flat connections on real surfaces and holomorphic Poisson structures on the moduli spaces of holomorphic bundles on complex surfaces. The symplectic leaves of the latter are classified by restrictions of the bundles to certain divisors. This can be regarded as fixing a "complex analogue of the holonomy" of a connection along a "complex analogue of the boundary" in analogy with the real case.

  11. Algebra of Complex Vectors and Applications in Electromagnetic Theory and Quantum Mechanics

    Directory of Open Access Journals (Sweden)

    Kundeti Muralidhar

    2015-08-01

    Full Text Available A complex vector is a sum of a vector and a bivector and forms a natural extension of a vector. The complex vectors have certain special geometric properties and considered as algebraic entities. These represent rotations along with specified orientation and direction in space. It has been shown that the association of complex vector with its conjugate generates complex vector space and the corresponding basis elements defined from the complex vector and its conjugate form a closed complex four dimensional linear space. The complexification process in complex vector space allows the generation of higher n-dimensional geometric algebra from (n — 1-dimensional algebra by considering the unit pseudoscalar identification with square root of minus one. The spacetime algebra can be generated from the geometric algebra by considering a vector equal to square root of plus one. The applications of complex vector algebra are discussed mainly in the electromagnetic theory and in the dynamics of an elementary particle with extended structure. Complex vector formalism simplifies the expressions and elucidates geometrical understanding of the basic concepts. The analysis shows that the existence of spin transforms a classical oscillator into a quantum oscillator. In conclusion the classical mechanics combined with zeropoint field leads to quantum mechanics.

  12. Theory of redeposition of sputtered flux on to surface asperities

    International Nuclear Information System (INIS)

    Belson, J.; Wilson, I.H.

    1981-01-01

    This paper models the topographical evolution of features on amorphous surfaces under ion bombardment. Specifically, evolution due to accretion of material sputtered from areas adjacent to a feature has been investigated in terms of the flux density redeposited on to an arbitrary profile y = f(xi) from a linear emitter. Analytical solutions have been found for the early ( first burst ) evolution of linear and sinusoidal surface features in cases where the emitter radiates isotropically or anisotropically (cosine law) from each point of its length. The predictions of models based on these two types of emitter are compared. Both types produce enhanced deposition near the foot of a linear slope but the effect is much greater for isotropic emission. Above the foot of a linear slope there is a point beyond which the redeposition due to an anisotropic emitter is greater than that due to an isotropic emitter of identical luminance. For a 90 0 slope (step or groove of rectangular section) the point is about 0.4 times the emitter length (i.e. 0.4 x groove width) above the base. Sinusoidal asperities which are present in a high surface density are expected to receive significant redeposited flux only near their bases. By contrast, widely separated asperities would receive flux over almost all or their profiles. In this latter situation the magnitude of the redeposited flux density is found to be relatively insensitive to position on a profile. (orig.)

  13. Quantum theory of scattering of atoms and diatomic molecules by solid surfaces

    International Nuclear Information System (INIS)

    Liu, W.S.

    1973-01-01

    The unitary treatment, based on standard t-matrix theory, of the quantum theory of scattering of atoms by solid surfaces, is extended to the scattering of particles having internal degrees of freedom by perfect harmonic crystalline surfaces. The diagonal matrix element of the interaction potential which enters into the quantum scattering theory is obtained to represent the potential for the specular beam. From the two-potential formula, the scattering intensities for the diffracted beams and the inelastic beams with or without internal transitions of the particles are obtained by solving the equation for the t-matrix elements. (author)

  14. An adaptive finite element method for simulating surface tension with the gradient theory of fluid interfaces

    KAUST Repository

    Kou, Jisheng; Sun, Shuyu

    2014-01-01

    The gradient theory for the surface tension of simple fluids and mixtures is rigorously analyzed based on mathematical theory. The finite element approximation of surface tension is developed and analyzed, and moreover, an adaptive finite element method based on a physical-based estimator is proposed and it can be coupled efficiently with Newton's method as well. The numerical tests are carried out both to verify the proposed theory and to demonstrate the efficiency of the proposed method. © 2013 Elsevier B.V. All rights reserved.

  15. An adaptive finite element method for simulating surface tension with the gradient theory of fluid interfaces

    KAUST Repository

    Kou, Jisheng

    2014-01-01

    The gradient theory for the surface tension of simple fluids and mixtures is rigorously analyzed based on mathematical theory. The finite element approximation of surface tension is developed and analyzed, and moreover, an adaptive finite element method based on a physical-based estimator is proposed and it can be coupled efficiently with Newton\\'s method as well. The numerical tests are carried out both to verify the proposed theory and to demonstrate the efficiency of the proposed method. © 2013 Elsevier B.V. All rights reserved.

  16. Current use was established and Cochrane guidance on selection of social theories for systematic reviews of complex interventions was developed.

    Science.gov (United States)

    Noyes, Jane; Hendry, Maggie; Booth, Andrew; Chandler, Jackie; Lewin, Simon; Glenton, Claire; Garside, Ruth

    2016-07-01

    To identify examples of how social theories are used in systematic reviews of complex interventions to inform production of Cochrane guidance. Secondary analysis of published/unpublished examples of theories of social phenomena for use in reviews of complex interventions identified through scoping searches, engagement with key authors and methodologists supplemented by snowballing and reference searching. Theories were classified (low-level, mid-range, grand). Over 100 theories were identified with evidence of proliferation over the last 5 years. New low-level theories (tools, taxonomies, etc) have been developed for classifying and reporting complex interventions. Numerous mid-range theories are used; one example demonstrated how control theory had changed the review's findings. Review-specific logic models are increasingly used, but these can be challenging to develop. New low-level and mid-range psychological theories of behavior change are evolving. No reviews using grand theory (e.g., feminist theory) were identified. We produced a searchable Wiki, Mendeley Inventory, and Cochrane guidance. Use of low-level theory is common and evolving; incorporation of mid-range theory is still the exception rather than the norm. Methodological work is needed to evaluate the contribution of theory. Choice of theory reflects personal preference; application of theory is a skilled endeavor. Crown Copyright © 2016. Published by Elsevier Inc. All rights reserved.

  17. Methodology for Simulation and Analysis of Complex Adaptive Supply Network Structure and Dynamics Using Information Theory

    Directory of Open Access Journals (Sweden)

    Joshua Rodewald

    2016-10-01

    Full Text Available Supply networks existing today in many industries can behave as complex adaptive systems making them more difficult to analyze and assess. Being able to fully understand both the complex static and dynamic structures of a complex adaptive supply network (CASN are key to being able to make more informed management decisions and prioritize resources and production throughout the network. Previous efforts to model and analyze CASN have been impeded by the complex, dynamic nature of the systems. However, drawing from other complex adaptive systems sciences, information theory provides a model-free methodology removing many of those barriers, especially concerning complex network structure and dynamics. With minimal information about the network nodes, transfer entropy can be used to reverse engineer the network structure while local transfer entropy can be used to analyze the network structure’s dynamics. Both simulated and real-world networks were analyzed using this methodology. Applying the methodology to CASNs allows the practitioner to capitalize on observations from the highly multidisciplinary field of information theory which provides insights into CASN’s self-organization, emergence, stability/instability, and distributed computation. This not only provides managers with a more thorough understanding of a system’s structure and dynamics for management purposes, but also opens up research opportunities into eventual strategies to monitor and manage emergence and adaption within the environment.

  18. Using complexity science and negotiation theory to resolve boundary-crossing water issues

    Science.gov (United States)

    Islam, Shafiqul; Susskind, Lawrence

    2018-07-01

    Many water governance and management issues are complex. The complexity of these issues is related to crossing of multiple boundaries: political, social and jurisdictional, as well as physical, ecological and biogeochemical. Resolution of these issues usually requires interactions of many parties with conflicting values and interests operating across multiple boundaries and scales to make decisions. The interdependence and feedback among interacting variables, processes, actors and institutions are hard to model and difficult to forecast. Thus, decision-making related to complex water problems needs be contingent and adaptive. This paper draws on a number of ideas from complexity science and negotiation theory that may make it easier to cope with the complexities and difficulties of managing boundary crossing water disputes. It begins with the Water Diplomacy Framework that was developed and tested over the past several years. Then, it uses three key ideas from complexity science (interdependence and interconnectedness; uncertainty and feedback; emergence and adaptation) and three from negotiation theory (stakeholder identification and engagement; joint fact finding; and value creation through option generation) to show how application of these ideas can help enhance effectiveness of water management.

  19. Universal properties of type IIB and F-theory flux compactifications at large complex structure

    International Nuclear Information System (INIS)

    Marsh, M.C. David; Sousa, Kepa

    2016-01-01

    We consider flux compactifications of type IIB string theory and F-theory in which the respective superpotentials at large complex structure are dominated by cubic or quartic terms in the complex structure moduli. In this limit, the low-energy effective theory exhibits universal properties that are insensitive to the details of the compactification manifold or the flux configuration. Focussing on the complex structure and axio-dilaton sector, we show that there are no vacua in this region and the spectrum of the Hessian matrix is highly peaked and consists only of three distinct eigenvalues (0, 2m 3/2 2 and 8m 3/2 2 ), independently of the number of moduli. We briefly comment on how the inclusion of Kähler moduli affect these findings. Our results generalise those of Brodie & Marsh http://dx.doi.org/10.1007/JHEP01(2016)037, in which these universal properties were found in a subspace of the large complex structure limit of type IIB compactifications.

  20. Semiclassical multi-phonon theory for atom-surface scattering: Application to the Cu(111) system.

    Science.gov (United States)

    Daon, Shauli; Pollak, Eli

    2015-05-07

    The semiclassical perturbation theory of Hubbard and Miller [J. Chem. Phys. 80, 5827 (1984)] is further developed to include the full multi-phonon transitions in atom-surface scattering. A practically applicable expression is developed for the angular scattering distribution by utilising a discretized bath of oscillators, instead of the continuum limit. At sufficiently low surface temperature good agreement is found between the present multi-phonon theory and the previous one-, and two-phonon theory derived in the continuum limit in our previous study [Daon, Pollak, and Miret-Artés, J. Chem. Phys. 137, 201103 (2012)]. The theory is applied to the measured angular distributions of Ne, Ar, and Kr scattered from a Cu(111) surface. We find that the present multi-phonon theory substantially improves the agreement between experiment and theory, especially at the higher surface temperatures. This provides evidence for the importance of multi-phonon transitions in determining the angular distribution as the surface temperature is increased.

  1. Landau-de Gennes theory of surface-enhanced ordering in smectic films.

    Science.gov (United States)

    Shalaginov, A N; Sullivan, D E

    2001-03-01

    A Landau theory for surface-enhanced ordering in smectic-A free-standing films is described, based on a generalization of de Gennes' model for a "presmectic" fluid confined between two walls. According to the theory, smectic ordering in free-standing films heated above the bulk smectic melting temperature is due to an intrinsic surface contribution rather than an external field. The theory yields a persistent finite-size effect, in that the film melting temperatures do not tend to the bulk transition temperature in the limit of infinite film thickness. It also predicts that a continuous transition from (N+1)- to N-layer films is impossible without an external field. The theory closely fits existing experimental data on layer-thinning transitions in compounds which exhibit a bulk smectic-A to nematic phase transition. Possible origins of the intrinsic surface contribution are discussed.

  2. Extended KN algebras and extended conformal field theories over higher genus Riemann surfaces

    International Nuclear Information System (INIS)

    Ceresole, A.; Huang Chaoshang

    1990-01-01

    A global operator formalism for extended conformal field theories over higher genus Riemann surfaces is introduced and extended KN algebra are obtained by means of the KN bases. The BBSS construction of the spin-3 operator is carried out for Kac-Moody algebra A 2 over a Riemann surface of arbitrary genus. (orig.)

  3. Foundations of complex analysis in non locally convex spaces function theory without convexity condition

    CERN Document Server

    Bayoumi, A

    2003-01-01

    All the existing books in Infinite Dimensional Complex Analysis focus on the problems of locally convex spaces. However, the theory without convexity condition is covered for the first time in this book. This shows that we are really working with a new, important and interesting field. Theory of functions and nonlinear analysis problems are widespread in the mathematical modeling of real world systems in a very broad range of applications. During the past three decades many new results from the author have helped to solve multiextreme problems arising from important situations, non-convex and

  4. Contaminant Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes

    International Nuclear Information System (INIS)

    Satish C. B. Myneni

    2005-01-01

    Siderophores are biological macromolecules (400-2000 Da) released by bacteria in iron limiting situations to sequester Fe from iron oxyhydroxides and silicates in the natural environment. These molecules contain hydroxamate and phenolate functional groups, and exhibit very high affinity for Fe 3+ . While several studies were conducted to understand the behavior of siderophores and their application to the metal sequestration and mineral dissolution, only a few of them have examined the molecular structure of siderophores and their interactions with metals and mineral surfaces in aqueous solutions. Improved understanding of the chemical state of different functional moieties in siderophores can assist in the application of these biological molecules in actinide separation, sequestration and decontamination processes. The focus of our research group is to evaluate the (a) functional group chemistry of selected siderophores and their metal complexes in aqueous solutions, and (b) the nature of siderophore interactions at the mineral-water interfaces. We selected desferrioxamine B (desB), a hydroxamate siderophore, and its small structural analogue, acetohydroxamic acid (aHa), for this investigation. We examined the functional group chemistry of these molecules as a function of pH, and their complexation with aqueous and solid phase Fe(III). For solid phase Fe, we synthesized all naturally occurring Fe(III)-oxyhydroxides (goethite, lepidocrocite, akaganeite, feroxyhite) and hematite. We also synthesized Fe-oxides (goethite and hematite) of different sizes to evaluate the influence of particle size on mineral dissolution kinetics. We used a series of molecular techniques to explore the functional group chemistry of these molecules and their complexes. Infrared spectroscopy is used to specifically identify the variations in oxime group as a function of pH and Fe(III) complexation. Resonance Raman spectroscopy was used to evaluate the nature of hydroxamate binding in the

  5. Complex problems require complex solutions: the utility of social quality theory for addressing the Social Determinants of Health

    Directory of Open Access Journals (Sweden)

    Ward Paul R

    2011-08-01

    Full Text Available Abstract Background In order to improve the health of the most vulnerable groups in society, the WHO Commission on Social Determinants of Health (CSDH called for multi-sectoral action, which requires research and policy on the multiple and inter-linking factors shaping health outcomes. Most conceptual tools available to researchers tend to focus on singular and specific social determinants of health (SDH (e.g. social capital, empowerment, social inclusion. However, a new and innovative conceptual framework, known as social quality theory, facilitates a more complex and complete understanding of the SDH, with its focus on four domains: social cohesion, social inclusion, social empowerment and socioeconomic security, all within the same conceptual framework. This paper provides both an overview of social quality theory in addition to findings from a national survey of social quality in Australia, as a means of demonstrating the operationalisation of the theory. Methods Data were collected using a national random postal survey of 1044 respondents in September, 2009. Multivariate logistic regression analysis was conducted. Results Statistical analysis revealed that people on lower incomes (less than $45000 experience worse social quality across all of the four domains: lower socio-economic security, lower levels of membership of organisations (lower social cohesion, higher levels of discrimination and less political action (lower social inclusion and lower social empowerment. The findings were mixed in terms of age, with people over 65 years experiencing lower socio-economic security, but having higher levels of social cohesion, experiencing lower levels of discrimination (higher social inclusion and engaging in more political action (higher social empowerment. In terms of gender, women had higher social cohesion than men, although also experienced more discrimination (lower social inclusion. Conclusions Applying social quality theory allows

  6. Thickened boundary layer theory for air film drag reduction on a van body surface

    Science.gov (United States)

    Xie, Xiaopeng; Cao, Lifeng; Huang, Heng

    2018-05-01

    To elucidate drag reduction mechanism on a van body surface under air film condition, a thickened boundary layer theory was proposed and a frictional resistance calculation model of the van body surface was established. The frictional resistance on the van body surface was calculated with different parameters of air film thickness. In addition, the frictional resistance of the van body surface under the air film condition was analyzed by computational fluid dynamics (CFD) simulation and different air film states that influenced the friction resistance on the van body surface were discussed. As supported by the CFD simulation results, the thickened boundary layer theory may provide reference for practical application of air film drag reduction on a van body surface.

  7. Inverse modelling of Köhler theory – Part 1: A response surface analysis of CCN spectra with respect to surface-active organic species

    Directory of Open Access Journals (Sweden)

    S. Lowe

    2016-09-01

    Carlo Markov Chain (MCMC approach to constraining parametric uncertainties.A complete treatment of bulk–surface partitioning is shown to predict CCN spectra similar to those calculated using classical Köhler theory with the surface tension of a pure water drop, as found in previous studies. In addition, model sensitivity to perturbations in the partitioning parameters was found to be negligible. As a result, this study supports previously held recommendations that complex surfactant effects might be neglected, and the continued use of classical Köhler theory in global climate models (GCMs is recommended to avoid an additional computational burden. The framework developed is suitable for application to many additional composition-dependent processes that might impact CCN activation potential. However, the focus of this study is to demonstrate the efficacy of the applied sensitivity analysis to identify important parameters in those processes and will be extended to facilitate a global sensitivity analysis and inverse aerosol–CCN closure analysis.

  8. Copper complexation capacity in surface waters of the Venice Lagoon.

    Science.gov (United States)

    Delgadillo-Hinojosa, Francisco; Zirino, Alberto; Nasci, Cristina

    2008-10-01

    Total copper (Cu(T)), copper ion activity (pCu) and the copper complexation capacity (CuCC) were determined in samples of seawater collected in July 2003 from the Venice Lagoon. Cu(T) and CuCC showed considerable spatial variability: Cu(T) ranged from 1.8 to 70.0nM, whereas the CuCC varied from 195 to 573nM. pCu values varied from 11.6 to 12.6 and are consistent with those previously reported in estuarine and coastal areas (10.9-14.1). The range of Cu(T) values compares well with those reported in the past in the lagoon and in the adjacent Adriatic Sea. The highest concentrations of Cu(T) were found in samples collected near the industrial area of Porto Marghera, whereas the lowest were measured near the Chioggia and Malamocco inlets, where an intense tidally-driven renewal of seawater takes place. Although CuCC showed a high degree of spatial variability, the values recorded in the Venice Lagoon are comparable to those reported in other estuarine systems. In addition, CuCC was positively correlated with dissolved organic carbon (DOC), suggesting that organic ligands responsible for Cu complexation are part of the bulk organic matter pool in the lagoon. The CuCC:Cu(T) molar ratio was, on average 55:1, indicating that a large excess of complexation capacity exists in the Venice Lagoon. The high levels of CuCC and the narrow range of pCu indicates the importance of the role played by organic ligands in controlling the free ion Cu concentrations in the lagoon, and as a consequence, regulating its availability and/or toxicity.

  9. Complex Surface Concentration Gradients by Stenciled "Electro Click Chemistry"

    DEFF Research Database (Denmark)

    Hansen, Thomas Steen; Lind, Johan Ulrik; Daugaard, Anders Egede

    2010-01-01

    Complex one- or two-dimensional concentration gradients of alkynated molecules are produced on azidized conducting polymer substrates by stenciled "electro click chemistry". The latter describes the local electrochemical generation of catalytically active Cu(I) required to complete a "click...... reaction" between alkynes and azides at room temperature. A stencil on the counter electrode defines the shape and multiplicity of the gradient(s) on the conducting polymer substrate, while the specific reaction conditions control gradient steepness and the maximum concentration deposited. Biologically...

  10. Nanoparticle array based optical frequency selective surfaces: theory and design.

    Science.gov (United States)

    Saeidi, Chiya; van der Weide, Daniel

    2013-07-01

    We demonstrate a synthesis procedure for designing a bandstop optical frequency selective surface (FSS) composed of nanoparticle (NP) elements. The proposed FSS uses two-dimensional (2-D) periodic arrays of NPs with subwavelength unit-cell dimensions. We derive equivalent circuit for a nanoparticle array (NPA) using the closed-form solution for a 2-D NPA excited by a plane wave in the limit of the dipole approximation, which includes contribution from both individual and collective plasmon modes. Using the extracted equivalent circuit, we demonstrate synthesis of an optical FSS using cascaded NPA layers as coupled resonators, which we validate with both circuit model and full-wave simulation for a third-order Butterworth bandstop prototype.

  11. Density functional theory of simple polymers in a slit pore. III. Surface tension

    International Nuclear Information System (INIS)

    Hooper, Justin B.; McCoy, John D.; Curro, John G.; Swol, Frank van

    2000-01-01

    In a previous study of tangent hard-site chains near a surface, the inhomogeneous density profiles were found through density functional theory. In the current study, the surface tensions of these systems are found from the results of the previous study through a thermodynamic integration. The calculated surface tensions are then compared to those found directly through computer simulation. Both the surface tension and surface excess for polymeric systems are shown to differ qualitatively from those of atomic systems, although certain similarities are seen at high densities. (c) 2000 American Institute of Physics

  12. Mathematical modelling of contact of ruled surfaces: theory and practical application

    Science.gov (United States)

    Panchuk, K. L.; Niteyskiy, A. S.

    2016-04-01

    In the theory of ruled surfaces there are well known researches of contact of ruled surfaces along their common generator line (Klein image is often used [1]). In this paper we propose a study of contact of non developable ruled surfaces via the dual vector calculus. The advantages of this method have been demonstrated by E. Study, W. Blaschke and D. N. Zeiliger in differential geometry studies of ruled surfaces in space R3 over the algebra of dual numbers. A practical use of contact is demonstrated by the example modeling of the working surface of the progressive tool for tillage.

  13. Interfacial separation between elastic solids with randomly rough surfaces: comparison of experiment with theory

    Energy Technology Data Exchange (ETDEWEB)

    Lorenz, B; Persson, B N J [IFF, FZ-Juelich, D-52425 Juelich (Germany)

    2009-01-07

    We study the average separation between an elastic solid and a hard solid, with a nominally flat but randomly rough surface, as a function of the squeezing pressure. We present experimental results for a silicon rubber (PDMS) block with a flat surface squeezed against an asphalt road surface. The theory shows that an effective repulsive pressure acts between the surfaces of the form p{approx}exp(-u/u{sub 0}), where u is the average separation between the surfaces and u{sub 0} a constant of the order of the root-mean-square roughness, in good agreement with the experimental results.

  14. Reflection at a complex potential barrier in the semiclassical theory of scattering

    International Nuclear Information System (INIS)

    Avishai, Y.; Knoll, J.

    1976-01-01

    The reflection of spherical waves at a complex potential barrier is discussed in the semiclassical approximation. We study the complex WKB method and the Uniform Approximation in the special case of weakly absorptive barriers, typical of surface transparent optical potentials used in heavy-ion reactions. It is found that the complex WKB results lead to a very accurate cross-section despite their inaccuracy in the most important phase shifts. Thereby, the amazing stamina of the WKB has been confirmed once more. (orig.) [de

  15. Hypothesis: the chaos and complexity theory may help our understanding of fibromyalgia and similar maladies.

    Science.gov (United States)

    Martinez-Lavin, Manuel; Infante, Oscar; Lerma, Claudia

    2008-02-01

    Modern clinicians are often frustrated by their inability to understand fibromyalgia and similar maladies since these illnesses cannot be explained by the prevailing linear-reductionist medical paradigm. This article proposes that new concepts derived from the Complexity Theory may help understand the pathogenesis of fibromyalgia, chronic fatigue syndrome, and Gulf War syndrome. This hypothesis is based on the recent recognition of chaos fractals and complex systems in human physiology. These nonlinear dynamics concepts offer a different perspective to the notion of homeostasis and disease. They propose that the essence of disease is dysfunction and not structural damage. Studies using novel nonlinear instruments have shown that fibromyalgia and similar maladies may be caused by the degraded performance of our main complex adaptive system. This dysfunction explains the multifaceted manifestations of these entities. To understand and alleviate the suffering associated with these complex illnesses, a paradigm shift from reductionism to holism based on the Complexity Theory is suggested. This shift perceives health as resilient adaptation and some chronic illnesses as rigid dysfunction.

  16. Caring as emancipatory nursing praxis: the theory of relational caring complexity.

    Science.gov (United States)

    Ray, Marilyn A; Turkel, Marian C

    2014-01-01

    In the culture of health care, nurses are challenged to understand their values and beliefs as humanistic within complex technical and economically driven bureaucratic systems. This article outlines the language of social justice and human rights and the advance of a Theory of Relational Caring Complexity, which offers insights into caring as emancipatory nursing praxis. Recommendations provide knowledge of the struggle to balance economics, technology, and caring. As nurses practice from a value-driven, philosophical, and ethical social justice framework, they will find "their voice" and realize the full potential that the power of caring has on patient and organizational outcomes.

  17. The Modeling and Complexity of Dynamical Systems by Means of Computation and Information Theories

    Directory of Open Access Journals (Sweden)

    Robert Logozar

    2011-12-01

    Full Text Available We present the modeling of dynamical systems and finding of their complexity indicators by the use of concepts from computation and information theories, within the framework of J. P. Crutchfield's theory of  ε-machines. A short formal outline of the  ε-machines is given. In this approach, dynamical systems are analyzed directly from the time series that is received from a properly adjusted measuring instrument. The binary strings are parsed through the parse tree, within which morphologically and probabilistically unique subtrees or morphs are recognized as system states. The outline and precise interrelation of the information-theoretic entropies and complexities emanating from the model is given. The paper serves also as a theoretical foundation for the future presentation of the DSA program that implements the  ε-machines modeling up to the stochastic finite automata level.

  18. Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

    Science.gov (United States)

    Phillips, Jordan J; Peralta, Juan E

    2014-08-07

    To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

  19. Contemporary Leadership Theories. Enhancing the Understanding of the Complexity, Subjectivity and Dynamic of Leadership

    DEFF Research Database (Denmark)

    Winkler, Ingo

    This book provides a comprehensive overview of basic theoretical approaches of today's leadership research. These approaches conceive leadership as an interactive and complex process. They stress the significance of the individual perception for developing and forming leadership relations....... Leadership is understood as product of complex social relationships embedded in the logic and dynamic of the social system. The book discusses theoretical approaches from top leadership journals, but also addresses various alternatives that are suitable to challenge mainstream leadership research....... It includes attributional and psychodynamic approaches, charismatic leadership theories, and theoretical approaches that define leader-member relations in terms of exchange relations leadership under symbolic and political perspectives, in the light of role theory and as process of social learning....

  20. New Approach for Nuclear Safety and Regulation - Application of Complexity Theory and System Dynamics

    International Nuclear Information System (INIS)

    Choi, Kwang Sik; Choi, Young Sung; Han, Kyu Hyun; Kim, Do Hyoung

    2007-01-01

    The methodology being used today for assuring nuclear safety is based on analytic approaches. In the 21st century, holistic approaches are increasingly used over traditional analytic method that is based on reductionism. Presently, it leads to interest in complexity theory or system dynamics. In this paper, we review global academic trends, social environments, concept of nuclear safety and regulatory frameworks for nuclear safety. We propose a new safety paradigm and also regulatory approach using holistic approach and system dynamics now in fashion

  1. The contribution of process tracing to theory-based evaluations of complex aid instruments

    DEFF Research Database (Denmark)

    Beach, Derek; Schmitt, Johannes

    2015-01-01

    studies in demanding settings. For the specific task of evaluating the governance effectiveness of budget support interventions, we developed a more fine-grained causal mechanism for a subset of the comprehensive program theory of budget support. Moreover, based on the informal use of Bayesian logic, we...... remedy some of the problems at hand in much case-study research and increase the inferential leverage in complex within-case evaluation studies....

  2. On the phase of Chern-Simons theory with complex gauge group

    Energy Technology Data Exchange (ETDEWEB)

    Gibbs, R.; Mokhtari, S. [Dept. of Phys., Louisiana Tech. Univ., Ruston, LA (United States)

    1995-10-07

    We compute the eta function for Chern-Simons quantum field theory with complex gauge group. The calculation is performed using the Schwinger expansion technique. We discuss, in particular, the role of the metric on the field configuration space, and demonstrate that for a certain class of acceptable metrics the one-loop phase contribution to the effective action can be calculated explicitly. The result is found to be proportional to a gauge invariant part of the action. (author)

  3. Reference Frame Fields based on Quantum Theory Representations of Real and Complex Numbers

    OpenAIRE

    Benioff, Paul

    2007-01-01

    A quantum theory representations of real (R) and complex (C) numbers is given that is based on states of single, finite strings of qukits for any base k > 1. Both unary representations and the possibility that qukits with k a prime number are elementary and the rest composite are discussed. Cauchy sequences of qukit string states are defined from the arithmetic properties. The representations of R and C, as equivalence classes of these sequences, differ from classical kit string state represe...

  4. Non-supersymmetric matrix strings from generalized Yang-Mills theory on arbitrary Riemann surfaces

    International Nuclear Information System (INIS)

    Billo, M.; D'Adda, A.; Provero, P.

    2000-01-01

    We quantize pure 2d Yang-Mills theory on an arbitrary Riemann surface in the gauge where the field strength is diagonal. Twisted sectors originate, as in Matrix string theory, from permutations of the eigenvalues around homotopically non-trivial loops. These sectors, that must be discarded in the usual quantization due to divergences occurring when two eigenvalues coincide, can be consistently kept if one modifies the action by introducing a coupling of the field strength to the space-time curvature. This leads to a generalized Yang-Mills theory whose action reduces to the usual one in the limit of zero curvature. After integrating over the non-diagonal components of the gauge fields, the theory becomes a free string theory (sum over unbranched coverings) with a U(1) gauge theory on the world-sheet. This is shown to be equivalent to a lattice theory with a gauge group which is the semi-direct product of S N and U(1) N . By using well known results on the statistics of coverings, the partition function on arbitrary Riemann surfaces and the kernel functions on surfaces with boundaries are calculated. Extensions to include branch points and non-abelian groups on the world-sheet are briefly commented upon

  5. Strategies and Rubrics for Teaching Complex Systems Theory to Novices (Invited)

    Science.gov (United States)

    Fichter, L. S.

    2010-12-01

    Bifurcation. Self-similarity. Fractal. Sensitive dependent. Agents. Self-organized criticality. Avalanche behavior. Power laws. Strange attractors. Emergence. The language of complexity is fundamentally different from the language of equilibrium. If students do not know these phenomena, and what they tell us about the pulse of dynamic systems, complex systems will be opaque. A complex system is a group of agents. (individual interacting units, like birds in a flock, sand grains in a ripple, or individual friction units along a fault zone), existing far from equilibrium, interacting through positive and negative feedbacks, following simple rules, forming interdependent, dynamic, evolutionary networks. Complex systems produce behaviors that cannot be predicted deductively from knowledge of the behaviors of the individual components themselves; they must be experienced. What complexity theory demonstrates is that, by following simple rules, all the agents end up coordinating their behavior—self organizing—so that what emerges is not chaos, but meaningful patterns. How can we introduce Freshman, non-science, general education students to complex systems theories, in 3 to 5 classes; in a way they really get it, and can use the principles to understand real systems? Complex systems theories are not a series of unconnected or disconnected equations or models; they are developed as narratives that makes sense of how all the pieces and properties are interrelated. The principles of complex systems must be taught as deliberately and systematically as the equilibrium principles normally taught; as, say, the systematic training from pre-algebra and geometry to algebra. We have developed a sequence of logically connected narratives (strategies and rubrics) that introduce complex systems principles using models that can be simulated in a computer, in class, in real time. The learning progression has a series of 12 models (e.g. logistic system, bifurcation diagrams, genetic

  6. What can complexity do for diabetes management? Linking theory to practice.

    Science.gov (United States)

    Cooper, Helen C; Geyer, Robert

    2009-08-01

    Diabetes presents a multifaceted picture with its rapidly rising prevalence associated with changing demographics and increasing levels of obesity in the developed world. Deaths from diabetes are predicted to rise by 25% over the next 10 years. The enormity of this public health challenge has been recognized the world over, but little attention has been paid to the theoretical frameworks underpinning practical management. This paper aims to introduce complexity theory and discuss its practical application to diabetes, focusing on a single 'tool' to provide an example of how theory can be linked to practice. Critics have questioned the all inclusive nature of complexity seeing it as an intangible concept that fails to offer anything new to health care. However, few have appraised its practical application to a chronic disease that is currently managed using an outdated, linear, reduce and resolve model which fails to address the multiple interacting systems inherent within this condition. This article proposes that complexity theory provides an interprofessional perspective for describing and understanding the processes involved, and provides working 'tools' for patients, carers and practitioners that capture the reality of managing this chronic disease in modern life.

  7. Institutional complexity: a bibliometric on recent publication in institutional theory [doi: 10.21529/RECADM.2016009

    Directory of Open Access Journals (Sweden)

    Fernanda Reis da Silva

    2016-08-01

    Full Text Available In this bibliometric study we discuss the institutional complexity in eleven journals in business administration and organization studies. We try to identify the main features of the present Institutional Theory discussion in organization theory. The main research techniques we used were citation, co-citation, factorial bibliometric analysis and multidimensional scaling to identify the most influential studies and the main themes that are interwoven in institutional complexity (institutional logics, conflicts, changes and identity. The sample consisted of 43 articles and more than 3000 references cited. The most cited works were grouped into three factors that represent the emergent topics in institutional complexity. The results show the emergence of a new set of important concepts in the context of the institutional theory, such as institutional logics, conflict, change, identity, strategy. That set of concepts is diverse from that one typical of the institutionalism in organizations, in the 90´s. Complementarily, we identify authors and papers that can be considered central in organizational institutionalism, according to the journals that we take as part of our sample.

  8. Complex-plane strategy for computing rotating polytropic models - efficiency and accuracy of the complex first-order perturbation theory

    International Nuclear Information System (INIS)

    Geroyannis, V.S.

    1988-01-01

    In this paper, a numerical method is developed for determining the structure distortion of a polytropic star which rotates either uniformly or differentially. This method carries out the required numerical integrations in the complex plane. The method is implemented to compute indicative quantities, such as the critical perturbation parameter which represents an upper limit in the rotational behavior of the star. From such indicative results, it is inferred that this method achieves impressive improvement against other relevant methods; most important, it is comparable to some of the most elaborate and accurate techniques on the subject. It is also shown that the use of this method with Chandrasekhar's first-order perturbation theory yields an immediate drastic improvement of the results. Thus, there is no neeed - for most applications concerning rotating polytropic models - to proceed to the further use of the method with higher order techniques, unless the maximum accuracy of the method is required. 31 references

  9. Modeling of surface stress effects on bending behavior of nanowires: Incremental deformation theory

    International Nuclear Information System (INIS)

    Song, F.; Huang, G.L.

    2009-01-01

    The surface stress effects on bending behavior of nanowires have recently attracted a lot of attention. In this letter, the incremental deformation theory is first applied to study the surface stress effects upon the bending behavior of the nanowires. Different from other linear continuum approaches, the local geometrical nonlinearity of the Lagrangian strain is considered, therefore, the contribution of the surface stresses is naturally derived by applying the Hamilton's principle, and influence of the surface stresses along all surfaces of the nanowires is captured. It is first shown that the surface stresses along all surfaces have contribution not only on the effective Young's modulus of the nanowires but also on the loading term in the governing equation. The predictions of the effective Young's modulus and the resonance shift of the nanowires from the current method are compared with those from the experimental measurement and other existing approaches. The difference with other models is discussed. Finally, based on the current theory, the resonant shift predictions by using both the modified Euler-Bernoulli beam and the modified Timoshenko beam theories of the nanowires are investigated and compared. It is noticed that the higher vibration modes are less sensitive to the surface stresses than the lower vibration modes.

  10. Complexity in quantum field theory and physics beyond the standard model

    International Nuclear Information System (INIS)

    Goldfain, Ervin

    2006-01-01

    Complex quantum field theory (abbreviated c-QFT) is introduced in this paper as an alternative framework for the description of physics beyond the energy range of the standard model. The mathematics of c-QFT is based on fractal differential operators that generalize the momentum operators of conventional quantum field theory (QFT). The underlying premise of our approach is that c-QFT contains the right analytical tools for dealing with the asymptotic regime of QFT. Canonical quantization of c-QFT leads to the following findings: (i) the Fock space of c-QFT includes fractional numbers of particles and antiparticles per state (ii) c-QFT represents a generalization of topological field theory and (iii) classical limit of c-QFT is equivalent to field theory in curved space-time. The first finding provides a field-theoretic motivation for the transfinite discretization approach of El-Naschie's ε (∞) theory. The second and third findings suggest the dynamic unification of boson and fermion fields as particles with fractional spin, as well as the close connection between spin and space-time topology beyond the conventional physics of the standard model

  11. Complexity in quantum field theory and physics beyond the standard model

    Energy Technology Data Exchange (ETDEWEB)

    Goldfain, Ervin [OptiSolve Consulting, 4422 Cleveland Road, Syracuse, NY 13215 (United States)

    2006-05-15

    Complex quantum field theory (abbreviated c-QFT) is introduced in this paper as an alternative framework for the description of physics beyond the energy range of the standard model. The mathematics of c-QFT is based on fractal differential operators that generalize the momentum operators of conventional quantum field theory (QFT). The underlying premise of our approach is that c-QFT contains the right analytical tools for dealing with the asymptotic regime of QFT. Canonical quantization of c-QFT leads to the following findings: (i) the Fock space of c-QFT includes fractional numbers of particles and antiparticles per state (ii) c-QFT represents a generalization of topological field theory and (iii) classical limit of c-QFT is equivalent to field theory in curved space-time. The first finding provides a field-theoretic motivation for the transfinite discretization approach of El-Naschie's {epsilon} {sup ({infinity}}{sup )} theory. The second and third findings suggest the dynamic unification of boson and fermion fields as particles with fractional spin, as well as the close connection between spin and space-time topology beyond the conventional physics of the standard model.

  12. Second order classical perturbation theory for atom surface scattering: Analysis of asymmetry in the angular distribution

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yun, E-mail: zhou.yun.x@gmail.com; Pollak, Eli, E-mail: eli.pollak@weizmann.ac.il [Chemical Physics Department, Weizmann Institute of Science, 76100 Rehovot (Israel); Miret-Artés, Salvador, E-mail: s.miret@iff.csic.es [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain)

    2014-01-14

    A second order classical perturbation theory is developed and applied to elastic atom corrugated surface scattering. The resulting theory accounts for experimentally observed asymmetry in the final angular distributions. These include qualitative features, such as reduction of the asymmetry in the intensity of the rainbow peaks with increased incidence energy as well as the asymmetry in the location of the rainbow peaks with respect to the specular scattering angle. The theory is especially applicable to “soft” corrugated potentials. Expressions for the angular distribution are derived for the exponential repulsive and Morse potential models. The theory is implemented numerically to a simplified model of the scattering of an Ar atom from a LiF(100) surface.

  13. Second order classical perturbation theory for atom surface scattering: analysis of asymmetry in the angular distribution.

    Science.gov (United States)

    Zhou, Yun; Pollak, Eli; Miret-Artés, Salvador

    2014-01-14

    A second order classical perturbation theory is developed and applied to elastic atom corrugated surface scattering. The resulting theory accounts for experimentally observed asymmetry in the final angular distributions. These include qualitative features, such as reduction of the asymmetry in the intensity of the rainbow peaks with increased incidence energy as well as the asymmetry in the location of the rainbow peaks with respect to the specular scattering angle. The theory is especially applicable to "soft" corrugated potentials. Expressions for the angular distribution are derived for the exponential repulsive and Morse potential models. The theory is implemented numerically to a simplified model of the scattering of an Ar atom from a LiF(100) surface.

  14. Photoactivatable metal complexes: from theory to applications in biotechnology and medicine.

    Science.gov (United States)

    Smith, Nichola A; Sadler, Peter J

    2013-07-28

    This short review highlights some of the exciting new experimental and theoretical developments in the field of photoactivatable metal complexes and their applications in biotechnology and medicine. The examples chosen are based on some of the presentations at the Royal Society Discussion Meeting in June 2012, many of which are featured in more detail in other articles in this issue. This is a young field. Even the photochemistry of well-known systems such as metal-carbonyl complexes is still being elucidated. Striking are the recent developments in theory and computation (e.g. time-dependent density functional theory) and in ultrafast-pulsed radiation techniques which allow photochemical reactions to be followed and their mechanisms to be revealed on picosecond/nanosecond time scales. Not only do some metal complexes (e.g. those of Ru and Ir) possess favourable emission properties which allow functional imaging of cells and tissues (e.g. DNA interactions), but metal complexes can also provide spatially controlled photorelease of bioactive small molecules (e.g. CO and NO)--a novel strategy for site-directed therapy. This extends to cancer therapy, where metal-based precursors offer the prospect of generating excited-state drugs with new mechanisms of action that complement and augment those of current organic photosensitizers.

  15. Surface and permeability properties of membranes from polyelectrolyte complexes and polyelectrolyte surfactant complexes

    Czech Academy of Sciences Publication Activity Database

    Schwarz, H. H.; Lukáš, Jaromír; Richau, K.

    2003-01-01

    Roč. 218, 1-2 (2003), s. 1-9 ISSN 0376-7388 R&D Projects: GA AV ČR KSK4050111 Keywords : polyelectrolyte complex membranes * pervaporation * dehydration of organics Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.081, year: 2003

  16. Technology of magnetic abrasive finishing in machining of difficult-to-machine alloy complex surface

    Directory of Open Access Journals (Sweden)

    Fujian MA

    2016-10-01

    Full Text Available The technology of magnetic abrasive finishing is one of the important finishing technologies. Combining with low-frequency vibration and ultrasonic vibration, it can attain higher precision, quality and efficiency. The characteristics and the related current research of magnetic abrasive finishing, vibration assisted magnetic abrasive finishing and ultrasonic assisted magnetic abrasive finishing are introduced. According to the characteristics of the difficult-to-machine alloy's complex surface, the important problems for further study are presented to realize the finishing of complex surface with the technology of magnetic abrasive finishing, such as increasing the machining efficiency by enhancing the magnetic flux density of machining gap and compounding of magnetic energy and others, establishing of the control function during machining and the process planning method for magnetic abrasive finishing of complex surface under the space geometry restraint of complex surface on magnetic pole, etc.

  17. Chromate Adsorption on Selected Soil Minerals: Surface Complexation Modeling Coupled with Spectroscopic Investigation.

    Czech Academy of Sciences Publication Activity Database

    Veselská, V.; Fajgar, Radek; Číhalová, S.; Bolanz, R.M.; Göttlicher, J.; Steininger, R.; Siddique, J.A.; Komárek, M.

    2016-01-01

    Roč. 318, NOV 15 (2016), s. 433-442 ISSN 0304-3894 Institutional support: RVO:67985858 Keywords : surface complexation modeling * chromate * soil minerals Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.065, year: 2016

  18. M2-brane surface operators and gauge theory dualities in Toda

    International Nuclear Information System (INIS)

    Gomis, Jaume; Floch, Bruno Le

    2016-01-01

    We give a microscopic two dimensional N=(2,2) gauge theory description of arbitrary M2-branes ending on N _f M5-branes wrapping a punctured Riemann surface. These realize surface operators in four dimensional N=2 field theories. We show that the expectation value of these surface operators on the sphere is captured by a Toda CFT correlation function in the presence of an additional degenerate vertex operator labelled by a representation R of SU(N _f), which also labels M2-branes ending on M5-branes. We prove that symmetries of Toda CFT correlators provide a geometric realization of dualities between two dimensional gauge theories, including N=(2,2) analogues of Seiberg and Kutasov-Schwimmer dualities. As a bonus, we find new explicit conformal blocks, braiding matrices, and fusion rules in Toda CFT.

  19. Coupled-Mode Theory for Complex-Index, Corrugated Multilayer Stacks

    DEFF Research Database (Denmark)

    Lüder, Hannes; Gerken, Martina; Adam, Jost

    , and by choosing a bi-orthogonal basis, obtained by solving the corresponding adjoint problem. With the once found modal solutions of the unperturbed waveguide, we can calculate the coupling coefficients, which describe the mode coupling caused by the introduced periodic corrugation. [1] C. Kluge et al., Opt......We present a coupled-mode theory (CMT) approach for modelling the modal behaviour of multi- layer thinfilm devices with complex material parameters and periodic corrugations. Our method provides fast computation and extended physical insight as compared to standard numerical methods...... to be non-Hermitian, introducing two major consequences. First, the eigenvalues (i. e. the mode neff) have to be found in the complex plane (Fig. 2). Second, the classical mode orthogonality is no longer valid. We address both challenges by a combination of three complex-root solving algorithms...

  20. Time Factor in the Theory of Anthropogenic Risk Prediction in Complex Dynamic Systems

    Science.gov (United States)

    Ostreikovsky, V. A.; Shevchenko, Ye N.; Yurkov, N. K.; Kochegarov, I. I.; Grishko, A. K.

    2018-01-01

    The article overviews the anthropogenic risk models that take into consideration the development of different factors in time that influence the complex system. Three classes of mathematical models have been analyzed for the use in assessing the anthropogenic risk of complex dynamic systems. These models take into consideration time factor in determining the prospect of safety change of critical systems. The originality of the study is in the analysis of five time postulates in the theory of anthropogenic risk and the safety of highly important objects. It has to be stressed that the given postulates are still rarely used in practical assessment of equipment service life of critically important systems. That is why, the results of study presented in the article can be used in safety engineering and analysis of critically important complex technical systems.

  1. Application of simplified Complexity Theory concepts for healthcare social systems to explain the implementation of evidence into practice.

    Science.gov (United States)

    Chandler, Jacqueline; Rycroft-Malone, Jo; Hawkes, Claire; Noyes, Jane

    2016-02-01

    To examine the application of core concepts from Complexity Theory to explain the findings from a process evaluation undertaken in a trial evaluating implementation strategies for recommendations about reducing surgical fasting times. The proliferation of evidence-based guidance requires a greater focus on its implementation. Theory is required to explain the complex processes across the multiple healthcare organizational levels. This social healthcare context involves the interaction between professionals, patients and the organizational systems in care delivery. Complexity Theory may provide an explanatory framework to explain the complexities inherent in implementation in social healthcare contexts. A secondary thematic analysis of qualitative process evaluation data informed by Complexity Theory. Seminal texts applying Complexity Theory to the social context were annotated, key concepts extracted and core Complexity Theory concepts identified. These core concepts were applied as a theoretical lens to provide an explanation of themes from a process evaluation of a trial evaluating the implementation of strategies to reduce surgical fasting times. Sampled substantive texts provided a representative spread of theoretical development and application of Complexity Theory from late 1990's-2013 in social science, healthcare, management and philosophy. Five Complexity Theory core concepts extracted were 'self-organization', 'interaction', 'emergence', 'system history' and 'temporality'. Application of these concepts suggests routine surgical fasting practice is habituated in the social healthcare system and therefore it cannot easily be reversed. A reduction to fasting times requires an incentivised new approach to emerge in the surgical system's priority of completing the operating list. The application of Complexity Theory provides a useful explanation for resistance to change fasting practice. Its utility in implementation research warrants further attention and

  2. Theory of the surface dipole layer and of surface tension in liquids of charged particles

    International Nuclear Information System (INIS)

    Senatore, G.; Tosi, M.P.

    1980-01-01

    The problem of the surface density profiles and of the surface tension of a two-component liquid of charged particles in equilibrium with its vapour is examined. The exact equilibrium conditions for the profiles are given in terms of the inverse response functions of the inhomogeneous fluid, and alternative exact expressions for the surface tension are derived. The use of a density gradient expansion reduces the problem to knowledge of properties of a homogeneous charged fluid on a uniform neutralizing background, in which the total particle density and the charge density are independent variables. Additional simplifications are discussed for special cases for which a perturbative treatment of the surface charge density profile can be developed, and in particular for nearly symmetric ionic liquids and for simple liquid metals. (author)

  3. Identification of Uranyl Surface Complexes an Ferrihydrite: Advanced EXAFS Data Analysis and CD-MUSIC Modeling

    NARCIS (Netherlands)

    Rossberg, A.; Ulrich, K.U.; Weiss, S.; Tsushima, S.; Hiemstra, T.; Scheinost, A.C.

    2009-01-01

    Previous spectroscopic research suggested that uranium(VI) adsorption to iron oxides is dominated by ternary uranyl-carbonato surface complexes across an unexpectedly wide pH range. Formation of such complexes would have a significant impact on the sorption behavior and mobility of uranium in

  4. Surface complexation of selenite on goethite: MO/DFT geometry and charge distribution

    NARCIS (Netherlands)

    Hiemstra, T.; Rietra, R.P.J.J.; Riemsdijk, van W.H.

    2007-01-01

    The adsorption of selenite on goethite (alpha-FeOOH) has been analyzed with the charge distribution (CD) and the multi-site surface complexation (MUSIC) model being combined with an extended Stem (ES) layer model option. The geometry of a set of different types of hydrated iron-selenite complexes

  5. Uranyl adsorption and surface speciation at the imogolite-water interface: Self-consistent spectroscopic and surface complexation models

    Science.gov (United States)

    Arai, Y.; McBeath, M.; Bargar, J.R.; Joye, J.; Davis, J.A.

    2006-01-01

    Macro- and molecular-scale knowledge of uranyl (U(VI)) partitioning reactions with soil/sediment mineral components is important in predicting U(VI) transport processes in the vadose zone and aquifers. In this study, U(VI) reactivity and surface speciation on a poorly crystalline aluminosilicate mineral, synthetic imogolite, were investigated using batch adsorption experiments, X-ray absorption spectroscopy (XAS), and surface complexation modeling. U(VI) uptake on imogolite surfaces was greatest at pH ???7-8 (I = 0.1 M NaNO3 solution, suspension density = 0.4 g/L [U(VI)]i = 0.01-30 ??M, equilibration with air). Uranyl uptake decreased with increasing sodium nitrate concentration in the range from 0.02 to 0.5 M. XAS analyses show that two U(VI) inner-sphere (bidentate mononuclear coordination on outer-wall aluminol groups) and one outer-sphere surface species are present on the imogolite surface, and the distribution of the surface species is pH dependent. At pH 8.8, bis-carbonato inner-sphere and tris-carbonato outer-sphere surface species are present. At pH 7, bis- and non-carbonato inner-sphere surface species co-exist, and the fraction of bis-carbonato species increases slightly with increasing I (0.1-0.5 M). At pH 5.3, U(VI) non-carbonato bidentate mononuclear surface species predominate (69%). A triple layer surface complexation model was developed with surface species that are consistent with the XAS analyses and macroscopic adsorption data. The proton stoichiometry of surface reactions was determined from both the pH dependence of U(VI) adsorption data in pH regions of surface species predominance and from bond-valence calculations. The bis-carbonato species required a distribution of surface charge between the surface and ?? charge planes in order to be consistent with both the spectroscopic and macroscopic adsorption data. This research indicates that U(VI)-carbonato ternary species on poorly crystalline aluminosilicate mineral surfaces may be important in

  6. Theory of aberration fields for general optical systems with freeform surfaces.

    Science.gov (United States)

    Fuerschbach, Kyle; Rolland, Jannick P; Thompson, Kevin P

    2014-11-03

    This paper utilizes the framework of nodal aberration theory to describe the aberration field behavior that emerges in optical systems with freeform optical surfaces, particularly φ-polynomial surfaces, including Zernike polynomial surfaces, that lie anywhere in the optical system. If the freeform surface is located at the stop or pupil, the net aberration contribution of the freeform surface is field constant. As the freeform optical surface is displaced longitudinally away from the stop or pupil of the optical system, the net aberration contribution becomes field dependent. It is demonstrated that there are no new aberration types when describing the aberration fields that arise with the introduction of freeform optical surfaces. Significantly it is shown that the aberration fields that emerge with the inclusion of freeform surfaces in an optical system are exactly those that have been described by nodal aberration theory for tilted and decentered optical systems. The key contribution here lies in establishing the field dependence and nodal behavior of each freeform term that is essential knowledge for effective application to optical system design. With this development, the nodes that are distributed throughout the field of view for each aberration type can be anticipated and targeted during optimization for the correction or control of the aberrations in an optical system with freeform surfaces. This work does not place any symmetry constraints on the optical system, which could be packaged in a fully three dimensional geometry, without fold mirrors.

  7. Fractal zeta functions and fractal drums higher-dimensional theory of complex dimensions

    CERN Document Server

    Lapidus, Michel L; Žubrinić, Darko

    2017-01-01

    This monograph gives a state-of-the-art and accessible treatment of a new general higher-dimensional theory of complex dimensions, valid for arbitrary bounded subsets of Euclidean spaces, as well as for their natural generalization, relative fractal drums. It provides a significant extension of the existing theory of zeta functions for fractal strings to fractal sets and arbitrary bounded sets in Euclidean spaces of any dimension. Two new classes of fractal zeta functions are introduced, namely, the distance and tube zeta functions of bounded sets, and their key properties are investigated. The theory is developed step-by-step at a slow pace, and every step is well motivated by numerous examples, historical remarks and comments, relating the objects under investigation to other concepts. Special emphasis is placed on the study of complex dimensions of bounded sets and their connections with the notions of Minkowski content and Minkowski measurability, as well as on fractal tube formulas. It is shown for the f...

  8. A new theory of development: the generation of complexity in ontogenesis.

    Science.gov (United States)

    Barbieri, Marcello

    2016-03-13

    Today there is a very wide consensus on the idea that embryonic development is the result of a genetic programme and of epigenetic processes. Many models have been proposed in this theoretical framework to account for the various aspects of development, and virtually all of them have one thing in common: they do not acknowledge the presence of organic codes (codes between organic molecules) in ontogenesis. Here it is argued instead that embryonic development is a convergent increase in complexity that necessarily requires organic codes and organic memories, and a few examples of such codes are described. This is the code theory of development, a theory that was originally inspired by an algorithm that is capable of reconstructing structures from incomplete information, an algorithm that here is briefly summarized because it makes it intuitively appealing how a convergent increase in complexity can be achieved. The main thesis of the new theory is that the presence of organic codes in ontogenesis is not only a theoretical necessity but, first and foremost, an idea that can be tested and that has already been found to be in agreement with the evidence. © 2016 The Author(s).

  9. Surface complexation of carbonate on goethite: IR spectroscopy, structure & charge distribution

    NARCIS (Netherlands)

    Hiemstra, T.; Rahnemaie, R.; Riemsdijk, van W.H.

    2004-01-01

    The adsorption of carbonate on goethite has been evaluated, focussing on the relation between the structure of the surface complex and corresponding adsorption characteristics, like pH dependency and proton co-adsorption. The surface structure of adsorbed CO3-2 has been assessed with (1) a

  10. Direct observation of surface reconstruction and termination on a complex metal oxide catalyst by electron microscopy

    KAUST Repository

    Zhu, Yihan

    2012-03-19

    On the surface: The surface reconstruction of an MoVTeO complex metal oxide catalyst was observed directly by various electron microscopic techniques and the results explain the puzzling catalytic behavior. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Time-dependent--S-matrix Hartree-Fock theory of complex reactions

    International Nuclear Information System (INIS)

    Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.

    1980-01-01

    Some limitations of the conventional time-dependent Hartree-Fock method for describing complex reactions are noted, and one particular ubiquitous defect is discussed in detail: the post-breakup spurious cross channel correlations which arise whenever several asymptotic reaction channels must be simultaneously described by a single determinant. A reformulated time-dependent--S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent--S-matrix Hartree-Fock theory represents an unambiguous and physically interpretable asymptotic reaction theory are utilized to prescribe conditions upon the definition of acceptable asymptotic channels. That definition, in turn, defines the physical range of the time-dependent--S-matrix Hartree-Fock theory to encompass the collisions of mathematically well-defined ''time-dependent Hartree-Fock droplets.'' The physical properties of these objects then circumscribe the content of the Hartree-Fock single determinantal description. If their periodic vibrations occur for continuous ranges of energy then the resulting ''classical'' time-dependent Hartree-Fock droplets are seen to be intrinsically dissipative, and the single determinantal description of their collisions reduces to a ''trajectory'' theory which can describe the masses and relative motions of the fragments but can provide no information about specific asymptotic excited states beyond their constants of motion, or the average properties of the limit, if it exists, of their equilibrization process. If, on the other hand, the periodic vibrations of the time-dependent Hartree-Fock droplets are discrete in energy, then the time-dependent--S-matrix Hartree-Fock theory can describe asymptotically the time-average properties of the whole spectrum of such periodic vibrations

  12. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva; Viger-Gravel, Jasmine; Abou-Hamad, Edy; Samantaray, Manoja; Hamzaoui, Bilel; Gurinov, Andrei; Anjum, Dalaver H.; Gajan, David; Lesage, Anne; Bendjeriou-Sedjerari, Anissa; Emsley, Lyndon; Basset, Jean-Marie

    2016-01-01

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  13. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva

    2016-08-15

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  14. Bridging complexity theory and resilience to develop surge capacity in health systems.

    Science.gov (United States)

    Therrien, Marie-Christine; Normandin, Julie-Maude; Denis, Jean-Louis

    2017-03-20

    Purpose Health systems are periodically confronted by crises - think of Severe Acute Respiratory Syndrome, H1N1, and Ebola - during which they are called upon to manage exceptional situations without interrupting essential services to the population. The ability to accomplish this dual mandate is at the heart of resilience strategies, which in healthcare systems involve developing surge capacity to manage a sudden influx of patients. The paper aims to discuss these issues. Design/methodology/approach This paper relates insights from resilience research to the four "S" of surge capacity (staff, stuff, structures and systems) and proposes a framework based on complexity theory to better understand and assess resilience factors that enable the development of surge capacity in complex health systems. Findings Detailed and dynamic complexities manifest in different challenges during a crisis. Resilience factors are classified according to these types of complexity and along their temporal dimensions: proactive factors that improve preparedness to confront both usual and exceptional requirements, and passive factors that enable response to unexpected demands as they arise during a crisis. The framework is completed by further categorizing resilience factors according to their stabilizing or destabilizing impact, drawing on feedback processes described in complexity theory. Favorable order resilience factors create consistency and act as stabilizing forces in systems, while favorable disorder factors such as diversity and complementarity act as destabilizing forces. Originality/value The framework suggests a balanced and innovative process to integrate these factors in a pragmatic approach built around the fours "S" of surge capacity to increase health system resilience.

  15. Normalisation process theory: a framework for developing, evaluating and implementing complex interventions

    LENUS (Irish Health Repository)

    Murray, Elizabeth

    2010-10-20

    Abstract Background The past decade has seen considerable interest in the development and evaluation of complex interventions to improve health. Such interventions can only have a significant impact on health and health care if they are shown to be effective when tested, are capable of being widely implemented and can be normalised into routine practice. To date, there is still a problematic gap between research and implementation. The Normalisation Process Theory (NPT) addresses the factors needed for successful implementation and integration of interventions into routine work (normalisation). Discussion In this paper, we suggest that the NPT can act as a sensitising tool, enabling researchers to think through issues of implementation while designing a complex intervention and its evaluation. The need to ensure trial procedures that are feasible and compatible with clinical practice is not limited to trials of complex interventions, and NPT may improve trial design by highlighting potential problems with recruitment or data collection, as well as ensuring the intervention has good implementation potential. Summary The NPT is a new theory which offers trialists a consistent framework that can be used to describe, assess and enhance implementation potential. We encourage trialists to consider using it in their next trial.

  16. Normalisation process theory: a framework for developing, evaluating and implementing complex interventions

    Directory of Open Access Journals (Sweden)

    Ong Bie

    2010-10-01

    Full Text Available Abstract Background The past decade has seen considerable interest in the development and evaluation of complex interventions to improve health. Such interventions can only have a significant impact on health and health care if they are shown to be effective when tested, are capable of being widely implemented and can be normalised into routine practice. To date, there is still a problematic gap between research and implementation. The Normalisation Process Theory (NPT addresses the factors needed for successful implementation and integration of interventions into routine work (normalisation. Discussion In this paper, we suggest that the NPT can act as a sensitising tool, enabling researchers to think through issues of implementation while designing a complex intervention and its evaluation. The need to ensure trial procedures that are feasible and compatible with clinical practice is not limited to trials of complex interventions, and NPT may improve trial design by highlighting potential problems with recruitment or data collection, as well as ensuring the intervention has good implementation potential. Summary The NPT is a new theory which offers trialists a consistent framework that can be used to describe, assess and enhance implementation potential. We encourage trialists to consider using it in their next trial.

  17. Situated learning theory: adding rate and complexity effects via Kauffman's NK model.

    Science.gov (United States)

    Yuan, Yu; McKelvey, Bill

    2004-01-01

    For many firms, producing information, knowledge, and enhancing learning capability have become the primary basis of competitive advantage. A review of organizational learning theory identifies two approaches: (1) those that treat symbolic information processing as fundamental to learning, and (2) those that view the situated nature of cognition as fundamental. After noting that the former is inadequate because it focuses primarily on behavioral and cognitive aspects of individual learning, this paper argues the importance of studying learning as interactions among people in the context of their environment. It contributes to organizational learning in three ways. First, it argues that situated learning theory is to be preferred over traditional behavioral and cognitive learning theories, because it treats organizations as complex adaptive systems rather than mere information processors. Second, it adds rate and nonlinear learning effects. Third, following model-centered epistemology, it uses an agent-based computational model, in particular a "humanized" version of Kauffman's NK model, to study the situated nature of learning. Using simulation results, we test eight hypotheses extending situated learning theory in new directions. The paper ends with a discussion of possible extensions of the current study to better address key issues in situated learning.

  18. Cork-resin ablative insulation for complex surfaces and method for applying the same

    Science.gov (United States)

    Walker, H. M.; Sharpe, M. H.; Simpson, W. G. (Inventor)

    1980-01-01

    A method of applying cork-resin ablative insulation material to complex curved surfaces is disclosed. The material is prepared by mixing finely divided cork with a B-stage curable thermosetting resin, forming the resulting mixture into a block, B-stage curing the resin-containing block, and slicing the block into sheets. The B-stage cured sheet is shaped to conform to the surface being insulated, and further curing is then performed. Curing of the resins only to B-stage before shaping enables application of sheet material to complex curved surfaces and avoids limitations and disadvantages presented in handling of fully cured sheet material.

  19. Intermolecular symmetry-adapted perturbation theory study of large organic complexes

    International Nuclear Information System (INIS)

    Heßelmann, Andreas; Korona, Tatiana

    2014-01-01

    Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18, 9955 (2012)] were calculated using intermolecular symmetry-adapted perturbation theory combined with a density-functional theory description of the interacting molecules. The individual interaction energy decompositions revealed no particular change in the stabilisation pattern as compared to smaller dimer systems at equilibrium structures. This demonstrates that, to some extent, the qualitative description of the interaction of small dimer systems may be extrapolated to larger systems, a method that is widely used in force-fields in which the total interaction energy is decomposed into atom-atom contributions. A comparison of the binding energies with accurate experimental reference values from Grimme, the latter including thermodynamic corrections from semiempirical calculations, has shown a fairly good agreement to within the error range of the reference binding energies

  20. Application of multicomponent diffusion theory for description of impurities distribution in complex diffusive doping of semiconductors

    International Nuclear Information System (INIS)

    Uskov, V.A.; Kondrachenko, O.E.; Kondrachenko, L.A.

    1977-01-01

    A phenomenological theory of multicomponent diffusion involving interaction between the components is employed to analyze how the interaction between two admixtures affects their simultaneous or consequent diffusion into a semiconductor. The theory uses the equations of multicomponent dissusion under common conditions (constant diffusion coefficients and equilibrium distribution of vacancies). The experiments are described on In and Sb simultaneous diffusion into Ge. The diffusion is performed according to the routine gas phase technology with the use of radioactive isotopes In 114 and Sb 124 . It is shown that the introduction of an additional diffusion coefficient D 12 makes it possible to simply and precisely describe the distribution of interacting admixtures in complex diffusion alloying of semiconductors

  1. A review of the findings and theories on surface size effects on visual attention.

    Science.gov (United States)

    Peschel, Anne O; Orquin, Jacob L

    2013-12-09

    That surface size has an impact on attention has been well-known in advertising research for almost a century; however, theoretical accounts of this effect have been sparse. To address this issue, we review studies on surface size effects on eye movements in this paper. While most studies find that large objects are more likely to be fixated, receive more fixations, and are fixated faster than small objects, a comprehensive explanation of this effect is still lacking. To bridge the theoretical gap, we relate the findings from this review to three theories of surface size effects suggested in the literature: a linear model based on the assumption of random fixations (Lohse, 1997), a theory of surface size as visual saliency (Pieters etal., 2007), and a theory based on competition for attention (CA; Janiszewski, 1998). We furthermore suggest a fourth model - demand for attention - which we derive from the theory of CA by revising the underlying model assumptions. In order to test the models against each other, we reanalyze data from an eye tracking study investigating surface size and saliency effects on attention. The reanalysis revealed little support for the first three theories while the demand for attention model showed a much better alignment with the data. We conclude that surface size effects may best be explained as an increase in object signal strength which depends on object size, number of objects in the visual scene, and object distance to the center of the scene. Our findings suggest that advertisers should take into account how objects in the visual scene interact in order to optimize attention to, for instance, brands and logos.

  2. Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis.

    Energy Technology Data Exchange (ETDEWEB)

    Somorjai, Gabor A.; Li, Yimin

    2009-11-21

    Experimental discoveries followed by theoretical interpretations that pave the way of further advances by experimentalists is a developing pattern in modern surface chemistry and catalysis. The revolution of modern surface science started with the development of surface-sensitive techniques such as LEED, XPS, AES, ISS and SIMS, in which the close collaboration between experimentalists and theorists led to the quantitative determination of surface structure and composition. The experimental discovery of the chemical activity of surface defects and the trends in the reactivity of transitional metals followed by the explanations from the theoretical studies led to the molecular level understanding of active sites in catalysis. The molecular level knowledge, in turn, provided a guide for experiments to search for new generation of catalysts. These and many other examples of successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theorists in the development of modern surface science.

  3. A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3 Surfaces

    Directory of Open Access Journals (Sweden)

    Nelson Y. Dzade

    2014-02-01

    Full Text Available The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic structure. However, unraveling the relationship between the atomic surface structure and other physical and chemical properties of complex metal oxides is challenging due to the mixed ionic and covalent bonding that can occur in these minerals. Nonetheless, with the rapid increase in computer processing speed and memory, computer simulations using different theoretical techniques can now probe the nature of matter at both the atomic and sub-atomic levels and are rapidly becoming an effective and quantitatively accurate method for successfully predicting structures, properties and processes occurring at mineral surfaces. In this study, we have used Density Functional Theory calculations to study the adsorption of benzene on hematite (α-Fe2O3 surfaces. The strong electron correlation effects of the Fe 3d-electrons in α-Fe2O3 were described by a Hubbard-type on-site Coulomb repulsion (the DFT+U approach, which was found to provide an accurate description of the electronic and magnetic properties of hematite. For the adsorption of benzene on the hematite surfaces, we show that the adsorption geometries parallel to the surface are energetically more stable than the vertical ones. The benzene molecule interacts with the hematite surfaces through π-bonding in the parallel adsorption geometries and through weak hydrogen bonds in the vertical geometries. Van der Waals interactions are found to play a significant role in stabilizing the absorbed benzene molecule. Analyses of the electronic structures reveal that upon benzene adsorption, the conduction band edge of the surface atoms is shifted towards the valence bands, thereby considerably reducing the band gap and the magnetic moments of the surface Fe atoms.

  4. Surface effects on mean inner potentials studied using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Pennington, Robert S., E-mail: robert.pennington@uni-ulm.de [Institute for Experimental Physics, Ulm University, Albert-Einstein-Allee 11, 89081 Ulm (Germany); Boothroyd, Chris B.; Dunin-Borkowski, Rafal E. [Ernst Ruska-Centre and Peter Grüneberg Institute, Forschungzentrum Jülich, 52425 Jülich (Germany)

    2015-12-15

    Quantitative materials characterization using electron holography frequently requires knowledge of the mean inner potential, but reported experimental mean inner potential measurements can vary widely. Using density functional theory, we have simulated the mean inner potential for materials with a range of different surface conditions and geometries. We use both “thin-film” and “nanowire” specimen geometries. We consider clean bulk-terminated surfaces with different facets and surface reconstructions using atom positions from both structural optimization and experimental data and we also consider surfaces both with and without adsorbates. We find that the mean inner potential is surface-dependent, with the strongest dependency on surface adsorbates. We discuss the outlook and perspective for future mean inner potential measurements. - Highlights: • Density functional theory (DFT) is used to simulate mean inner potentials (MIP). • Applications for MIP electron holography measurements are considered. • MIPs are found to be surface-dependent, for thin-film and nanowire geometries. • The DFT simulation precision is extensively tested for multiple materials. • Surface adsorbates can create a strong positive or negative effect.

  5. Time-dependent density functional theory study of the luminescence properties of gold phosphine thiolate complexes.

    Science.gov (United States)

    Guidez, Emilie B; Aikens, Christine M

    2015-04-09

    The origin of the emission of the gold phosphine thiolate complex (TPA)AuSCH(CH3)2 (TPA = 1,3,5-triaza-7-phosphaadamantanetriylphosphine) is investigated using time-dependent density functional theory (TDDFT). This system absorbs light at 3.6 eV, which corresponds mostly to a ligand-to-metal transition with some interligand character. The P-Au-S angle decreases upon relaxation in the S1 and T1 states. Our calculations show that these two states are strongly spin-orbit coupled at the ground state geometry. Ligand effects on the optical properties of this complex are also discussed by looking at the simple AuP(CH3)3SCH3 complex. The excitation energies differ by several tenths of an electronvolt. Excited state optimizations show that the excited singlet and triplet of the (TPA)AuSCH(CH3)2 complex are bent. On the other hand, the Au-S bond breaks in the excited state for the simple complex, and TDDFT is no longer an adequate method. The excited state energy landscape of gold phosphine thiolate systems is very complex, with several state crossings. This study also shows that the formation of the [(TPA)AuSCH(CH3)2]2 dimer is favorable in the ground state. The inclusion of dispersion interactions in the calculations affects the optimized geometries of both ground and excited states. Upon excitation, the formation of a Au-Au bond occurs, which results in an increase in energy of the low energy excited states in comparison to the monomer. The experimentally observed emission of the (TPA)AuSCH(CH3)2 complex at 1.86 eV cannot be unambiguously assigned and may originate from several excited states.

  6. Correlation and prediction of ion exchange equilibria on weak-acid resins by means of the surface complex formation model

    International Nuclear Information System (INIS)

    Horst, J.

    1988-11-01

    The present work summarizes investigations of the equilibrium of the exchange of protons, copper, zinc, calcium, magnesium and sodium ions on two weak-acid exchange resins in hydrochloric and carbonic acid bearing solutions at 25 0 C. The description of the state of equilibrium between resin and solution is based on the individual chemical equilibria which have to be adjusted simultaneously. The equilibrium in the liquid phase is described by the mass action law and the condition of electroneutrality using activity coefficients calculated according to the theory of Debye and Hueckel. The exchange equilibria are described by means of a surface complex formation model, which was developed by Davis, James and Leckie for activated aluminia and which has been applied to weak-acid resins. The model concept assumes the resin as a plane surface in which the functional groups are distributed uniformly. (orig./RB) [de

  7. Specific surface area behavior of a dissolving population of particles. Augmenting Mercer Dissolution Theory

    International Nuclear Information System (INIS)

    Scripsick, R.C.; Rothenberg, S.J.

    1986-01-01

    Specific surface area (Sp) measurements were made on two uranium oxide aerosol materials before and after in vitro dissolution studies were performed on the materials. The results of these Sp measurements were evaluated relative to predictions made from extending Mercer dissolution theory to describe the Sp behavior of a dissolving population of particles

  8. Conformal field theory on surfaces with boundaries and nondiagonal modular invariants

    International Nuclear Information System (INIS)

    Bern, Z.; Dunbar, D.C.

    1990-01-01

    This paper shows that the operator content of a conformal field theory defined on surfaces with boundaries and crosscaps is more restricted when the periodic sector is described by nondiagonal modular invariants than in the case of diagonal modular invariants. By tensoring, the restrictions can be alleviated, leading to a rich structure. Such constrictions are useful, for example, in lower- dimensional open superstring models

  9. THEORY OF CONCEPTUAL APPARATUS MANAGEMENT ACCOUNTING AGRICULTURAL ORGANIZATIONS ON THE BASIS OF REGISTRATION AND ANALYTICAL COMPLEX

    Directory of Open Access Journals (Sweden)

    Kobiljon Barview

    2016-02-01

    Full Text Available The article discusses the theory of management accounting unit of the agricultural organizations on the basis of accounting and analytical complex. With the development of modern economic relations of agricultural activity as a traditional sector of the economy, it is exposed to an active state regulation, which is manifested in a particular system of information and analytical support for accounting and control of enterprises in this industry. Agricultural organizations in the conditions of market economy is largely dependent on reliable information and analytical data.

  10. Evolution of pattern complexity in the Cahn-Hilliard theory of phase separation

    International Nuclear Information System (INIS)

    Gameiro, Marcio; Mischaikow, Konstantin; Wanner, Thomas

    2005-01-01

    Phase separation processes in compound materials can produce intriguing and complicated patterns. Yet, characterizing the geometry of these patterns quantitatively can be quite challenging. In this paper we propose the use of computational algebraic topology to obtain such a characterization. Our method is illustrated for the complex microstructures observed during spinodal decomposition and early coarsening in both the deterministic Cahn-Hilliard theory, as well as in the stochastic Cahn-Hilliard-Cook model. While both models produce microstructures that are qualitatively similar to the ones observed experimentally, our topological characterization points to significant differences. One particular aspect of our method is its ability to quantify boundary effects in finite size systems

  11. Self-consistent field theory of polymer-ionic molecule complexation

    OpenAIRE

    Nakamura, Issei; Shi, An-Chang

    2010-01-01

    A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C_(i)^(a)(kΔ)(= 0 or 1), whose average determines the number of adsorbed molecules, nBI. Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for nBI are obtained, depending...

  12. Surface density of spacetime degrees of freedom from equipartition law in theories of gravity

    International Nuclear Information System (INIS)

    Padmanabhan, T.

    2010-01-01

    I show that the principle of equipartition, applied to area elements of a surface ∂V which are in equilibrium at the local Davies-Unruh temperature, allows one to determine the surface number density of the microscopic spacetime degrees of freedom in any diffeomorphism invariant theory of gravity. The entropy associated with these degrees of freedom matches with the Wald entropy for the theory. This result also allows one to attribute an entropy density to the spacetime in a natural manner. The field equations of the theory can then be obtained by extremizing this entropy. Moreover, when the microscopic degrees of freedom are in local thermal equilibrium, the spacetime entropy of a bulk region resides on its boundary.

  13. Predicting geometry of slip surfaces beneath landslides by fuzzy theory. Fuzzy riron wo riyoshita suberimen yosoku

    Energy Technology Data Exchange (ETDEWEB)

    Ono, K [Mie Univ., Mie (Japan). Faculty of Biological and Resources

    1991-12-01

    In case a landslide occurs on a slope, grasping the area of influence (location and shape of the slip surface) is required to take a countermeasure against landslides. This paper describes a method developed by the author for predicting a slip surface by utilizing fuzzy theory. The method predicts a slip surface from observations on ground surface displacement vectors, and the validity of the method has been verified through slip experiments conducted on slopes with a centrifugal model experiment device. The developed method for predicting the location of a slip surface well matches the experiment results, indicating the validity of the method. It has been found that the difference between the predicted and observed locations of a slip surface mainly is due to the error of the prediction in the starting and ending locations of the slip surface. It is also pointed out that, in order to improve the prediction of the shape of a slip surface, the observation density must be increased at the location where the shape of the slip surface strongly varies, since the direction of the slip surface is determined by the direction of the ground surface displacement vectors. 4 refs., 7 figs.

  14. Aerodynamics of a thin airfoil flying over and in proximity to a wavy-wall surface. ; Lifting surface theory

    Energy Technology Data Exchange (ETDEWEB)

    Ando, S [Nagoya University, Nagoya (Japan); Ichikawa, M [Government Industrial Research Institute, Nagoya, Nagoya (Japan)

    1991-05-04

    Aerodynamic characteristics of a thin airfoil flying over and in proximity to a wavy-wall surface such as uneven ground or water surface were analyzed two-dimensionally by lifting surface theory in the simplest fundamental case only. The theoretical equation was simplified assuming that flow is inviscid and incompressible, all disturbances are sufficiently small, the wall surface is sinusoidal and rigid, and the wall moves in the same direction as free stream but with a constant velocity different from that of the stream. The equation was verified in the case where an airfoil with a constant angle-of-attack flies over a flat ground surface, and calculations were made with a set of important parameters such as mean airfoil height from the wall, wave length of the wall surface and the wall velocity. The whole effect of wavy wall proximity was divided into the first and second-order ground effects. The first one was just Kemp{prime}s upwash problem, and the second one was revealed through the present study which becomes significant for lower airfoil heights. 18 refs., 5 figs.

  15. Distribution tactics for success in turbulent versus stable environments: A complexity theory approach

    Directory of Open Access Journals (Sweden)

    Roger Bruce Mason

    2013-11-01

    Full Text Available This article proposes that the external environment influences the choice of distribution tactics. Since businesses and markets are complex adaptive systems, using complexity theory to understand such environments is necessary, but it has not been widely researched. A qualitative case method using in-depth interviews investigated four successful, versus less successful, companies in turbulent versus stable environments. The results tentatively confirmed that the more successful company, in a turbulent market, sees distribution activities as less important than other aspects of the marketing mix, but uses them to stabilise customer relationships and to maintain distribution processes. These findings can benefit marketers by emphasising a new way to consider place activities. How marketers can be assisted, and suggestions for further research, are provided.

  16. Shakespeare and other English Renaissance authors as characterized by Information Theory complexity quantifiers

    Science.gov (United States)

    Rosso, Osvaldo A.; Craig, Hugh; Moscato, Pablo

    2009-03-01

    We introduce novel Information Theory quantifiers in a computational linguistic study that involves a large corpus of English Renaissance literature. The 185 texts studied (136 plays and 49 poems in total), with first editions that range from 1580 to 1640, form a representative set of its period. Our data set includes 30 texts unquestionably attributed to Shakespeare; in addition we also included A Lover’s Complaint, a poem which generally appears in Shakespeare collected editions but whose authorship is currently in dispute. Our statistical complexity quantifiers combine the power of Jensen-Shannon’s divergence with the entropy variations as computed from a probability distribution function of the observed word use frequencies. Our results show, among other things, that for a given entropy poems display higher complexity than plays, that Shakespeare’s work falls into two distinct clusters in entropy, and that his work is remarkable for its homogeneity and for its closeness to overall means.

  17. Game theory and extremal optimization for community detection in complex dynamic networks.

    Science.gov (United States)

    Lung, Rodica Ioana; Chira, Camelia; Andreica, Anca

    2014-01-01

    The detection of evolving communities in dynamic complex networks is a challenging problem that recently received attention from the research community. Dynamics clearly add another complexity dimension to the difficult task of community detection. Methods should be able to detect changes in the network structure and produce a set of community structures corresponding to different timestamps and reflecting the evolution in time of network data. We propose a novel approach based on game theory elements and extremal optimization to address dynamic communities detection. Thus, the problem is formulated as a mathematical game in which nodes take the role of players that seek to choose a community that maximizes their profit viewed as a fitness function. Numerical results obtained for both synthetic and real-world networks illustrate the competitive performance of this game theoretical approach.

  18. Symmetry-adapted perturbation theory interaction energy decomposition for some noble gas complexes

    Science.gov (United States)

    Cukras, Janusz; Sadlej, Joanna

    2008-06-01

    This Letter contains a study of the interaction energy in HArF⋯N 2 and HArF⋯P 2 complexes. Symmetry-adapted perturbation theory (SAPT) has been applied to analyze the electrostatic, induction, dispersion and exchange contributions to the total interaction energy. The interaction energy has also been obtained by supermolecular method at the MP2, MP4, CCSD, CCSD(T) levels. The interaction energy for the studied complexes results from a partial cancelation of large attractive electrostatic, induction, dispersion terms by a strong repulsive exchange contribution. The induction and dispersion effects proved to be crucial in establishing the preference for the colinear HArF⋯N 2 and HArF⋯P 2 structures and shift direction of νHAr stretching vibrations.

  19. The theory of the interaction of atmospheric aerosol with underlying surface

    International Nuclear Information System (INIS)

    Buikov, M.V.

    1993-01-01

    The interaction of wind with underlying surfaces through resuspension makes a great contribution to the total amount of atmospheric aerosols. The dry deposition process results in cleaning of the atmosphere and contamination of near-surface air layers of soil and vegetation. This paper examines the theory leading to an exact solution of the problem of turbulent transportation of pollution taking into account resuspension and dry-deposition. This may be useful for the interpretation of observational data and for the improvement of calculation methods to describe aerosol exchange at surfaces in air. (author)

  20. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....

  1. Deduction of work function of carbon nanotube field emitter by use of curved-surface theory

    International Nuclear Information System (INIS)

    Edgcombe, C J; Jonge, N de

    2007-01-01

    The theory given earlier for field emission from a curved surface has been extended to use the parameter d characterizing the energy distribution. Measurement of the curvature of the Fowler-Nordheim plot together with d for the same emitter enables the work function of the surface to be deduced, together with emitter radius, notional surface field, effective solid angle of emission and supply factor. For this calculation an assumed form of potential distribution was used, but it is desirable to repeat the calculation with a potential obtained from atomic-scale simulation

  2. Synthesis in situ of gold nanoparticles by a dialkynyl Fischer carbene complex anchored to glass surfaces

    International Nuclear Information System (INIS)

    Bertolino, María Candelaria; Granados, Alejandro Manuel

    2016-01-01

    Highlights: • Fischer carbene 1-W reacts via cycloaddition without Cu(I) with azide terminal surface. • This reaction on the surface is regioselective to internal triple bond of 1-W. • 1-W bound to glass surface produce AuNps in situ fixed to the surface. • This ability is independent of how 1-W is bonded to the surface. • This hybrid surface can be valuable as SERS substrate or in heterogeneous catalysis. - Abstract: In this work we present a detailed study of classic reactions such as “click reaction” and nucleophilic substitution reaction but on glass solid surface (slides). We used different reactive center of a dialkynylalcoxy Fischer carbene complex of tungsten(0) to be anchored to modified glass surface with amine, to obtain aminocarbene, and azide terminal groups. These cycloaddition reaction showed regioselectivity to internal triple bond of dialkynyl Fischer carbene complex without Cu(I) as catalyst. Anyway the carbene anchored was able to act as a reducing agent to produce in situ very stable gold nanoparticles fixed on surface. We showed the characterization of modified glasses by contact angle measurements and XPS. Synthesized nanoparticles were characterized by SEM, XPS, EDS and UV–vis. The modified glasses showed an important enhancement Raman-SERS. This simple, fast and robust method to create a polifunctional and hybrid surfaces can be valuable in a wide range of applications such as Raman-SERS substrates and other optical fields.

  3. Synthesis in situ of gold nanoparticles by a dialkynyl Fischer carbene complex anchored to glass surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bertolino, María Candelaria, E-mail: cbertolino@fcq.unc.edu.ar; Granados, Alejandro Manuel, E-mail: ale@fcq.unc.edu.ar

    2016-10-15

    Highlights: • Fischer carbene 1-W reacts via cycloaddition without Cu(I) with azide terminal surface. • This reaction on the surface is regioselective to internal triple bond of 1-W. • 1-W bound to glass surface produce AuNps in situ fixed to the surface. • This ability is independent of how 1-W is bonded to the surface. • This hybrid surface can be valuable as SERS substrate or in heterogeneous catalysis. - Abstract: In this work we present a detailed study of classic reactions such as “click reaction” and nucleophilic substitution reaction but on glass solid surface (slides). We used different reactive center of a dialkynylalcoxy Fischer carbene complex of tungsten(0) to be anchored to modified glass surface with amine, to obtain aminocarbene, and azide terminal groups. These cycloaddition reaction showed regioselectivity to internal triple bond of dialkynyl Fischer carbene complex without Cu(I) as catalyst. Anyway the carbene anchored was able to act as a reducing agent to produce in situ very stable gold nanoparticles fixed on surface. We showed the characterization of modified glasses by contact angle measurements and XPS. Synthesized nanoparticles were characterized by SEM, XPS, EDS and UV–vis. The modified glasses showed an important enhancement Raman-SERS. This simple, fast and robust method to create a polifunctional and hybrid surfaces can be valuable in a wide range of applications such as Raman-SERS substrates and other optical fields.

  4. Scattering Theory on Surface Majorana Fermions by an Impurity in ^{3}He-B.

    Science.gov (United States)

    Tsutsumi, Yasumasa

    2017-04-07

    We have formulated the scattering theory on Majorana fermions emerging in the surface bound state of the superfluid ^{3}He B phase (^{3}He-B) by an impurity. By applying the theory to the electron bubble, which is regarded as the impurity, trapped below a free surface of ^{3}He-B, the observed mobility of the electron bubble [J. Phys. Soc. Jpn. 82, 124607 (2013)JUPSAU0031-901510.7566/JPSJ.82.124607] is quantitatively reproduced. The mobility is suppressed in low temperatures from the expected value in the bulk ^{3}He-B by the contribution from the surface Majorana fermions. By contrast, the mobility does not depend on the trapped depth of the electron bubble in spite of the spatial variation of the wave function of the surface Majorana fermions. Our formulated theory demonstrates the depth-independent mobility by considering intermediate states in the scattering process. Therefore, we conclude that the experiment has succeeded in observing Majorana fermions in the surface bound state.

  5. Syntactic Parameters and a Coding Theory Perspective on Entropy and Complexity of Language Families

    Directory of Open Access Journals (Sweden)

    Matilde Marcolli

    2016-04-01

    Full Text Available We present a simple computational approach to assigning a measure of complexity and information/entropy to families of natural languages, based on syntactic parameters and the theory of error correcting codes. We associate to each language a binary string of syntactic parameters and to a language family a binary code, with code words the binary string associated to each language. We then evaluate the code parameters (rate and relative minimum distance and the position of the parameters with respect to the asymptotic bound of error correcting codes and the Gilbert–Varshamov bound. These bounds are, respectively, related to the Kolmogorov complexity and the Shannon entropy of the code and this gives us a computationally simple way to obtain estimates on the complexity and information, not of individual languages but of language families. This notion of complexity is related, from the linguistic point of view to the degree of variability of syntactic parameter across languages belonging to the same (historical family.

  6. Study of chemical bonding in the interhalogen complexes based on density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Poleshchuk, O. Kh., E-mail: poleshch@tspu.edu.ru [National Research Tomsk Polytechnic University (Russian Federation); Fateev, A. V.; Yarkova, A. G. [Tomsk State Pedagogical University (Russian Federation); Ermakhanov, M. N.; Saidakhmetov, P. A. [M. Auezov South Kazakhstan State University (Kazakhstan)

    2016-12-15

    The density functional theory analysis was used for a number XYL complexes (XY is a dihalogen molecule and L is a Lewis base), formed between molecules I{sub 2}, ICl, IBr and pyridine. The calculated geometrical parameters, IR spectra and nuclear quadrupole interaction constants of iodine are consistent with the data of microwave spectroscopy and nuclear quadrupole resonance. The good correlation between the experimental and calculated binding energies of the inner electrons of iodine, chlorine and nitrogen atoms were found with the calculation using both Gaussian and Slater functions. The comparison of experimental and calculated changes in the electron density on the atoms upon complex formation suggested the choice of scheme for calculating the effective charge on the atoms, which allow us to interpret the experimental spectra. It is shown that the use of both calculated schemes allows us to predict the enthalpy of complex formation in close agreement with the experimental values. The energy analysis shows that in the complexes the electrostatic binding energy dominates that of covalent binding.

  7. Theory of melt polyelectrolyte blends and block copolymers: Phase behavior, surface tension, and microphase periodicity

    Energy Technology Data Exchange (ETDEWEB)

    Sing, Charles E. [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States); Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States); Zwanikken, Jos W.; Olvera de la Cruz, Monica [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States)

    2015-01-21

    Polymer mixtures such as blends or block copolymers are of great interest in energy applications and functional materials, and often, one or more of these species contain charges. The traditional fashion in which such materials are studied uses Self-Consistent Field Theory (SCFT) methods that incorporate electrostatics using Poisson-Boltzmann (PB) theory. We adapt a new and rigorous approach that does not rely on the mean-field assumptions inherent in the PB theory and instead uses Liquid State (LS) integral equation theory to articulate charge correlations that are completely neglected in PB. We use this theory to calculate phase diagrams for both blends and block copolyelectrolytes using SCFT-LS and demonstrate how their phase behavior is highly dependent on chain length, charge fraction, charge size, and the strength of Coulombic interactions. Beyond providing phase behavior of blends and block copolyelectrolytes, we can use this theory to investigate the interfacial properties such as surface tension and block copolyelectrolyte lamellar spacing. Lamellar spacing provides a way to directly compare the SCFT-LS theory to the results of experiments. SCFT-LS will provide conceptual and mathematical clarification of the role of charge correlations in these systems and aid in the design of materials based on charge polymers.

  8. Theory of melt polyelectrolyte blends and block copolymers: Phase behavior, surface tension, and microphase periodicity

    International Nuclear Information System (INIS)

    Sing, Charles E.; Zwanikken, Jos W.; Olvera de la Cruz, Monica

    2015-01-01

    Polymer mixtures such as blends or block copolymers are of great interest in energy applications and functional materials, and often, one or more of these species contain charges. The traditional fashion in which such materials are studied uses Self-Consistent Field Theory (SCFT) methods that incorporate electrostatics using Poisson-Boltzmann (PB) theory. We adapt a new and rigorous approach that does not rely on the mean-field assumptions inherent in the PB theory and instead uses Liquid State (LS) integral equation theory to articulate charge correlations that are completely neglected in PB. We use this theory to calculate phase diagrams for both blends and block copolyelectrolytes using SCFT-LS and demonstrate how their phase behavior is highly dependent on chain length, charge fraction, charge size, and the strength of Coulombic interactions. Beyond providing phase behavior of blends and block copolyelectrolytes, we can use this theory to investigate the interfacial properties such as surface tension and block copolyelectrolyte lamellar spacing. Lamellar spacing provides a way to directly compare the SCFT-LS theory to the results of experiments. SCFT-LS will provide conceptual and mathematical clarification of the role of charge correlations in these systems and aid in the design of materials based on charge polymers

  9. Risk Modeling of Interdependent Complex Systems of Systems: Theory and Practice.

    Science.gov (United States)

    Haimes, Yacov Y

    2018-01-01

    The emergence of the complexity characterizing our systems of systems (SoS) requires a reevaluation of the way we model, assess, manage, communicate, and analyze the risk thereto. Current models for risk analysis of emergent complex SoS are insufficient because too often they rely on the same risk functions and models used for single systems. These models commonly fail to incorporate the complexity derived from the networks of interdependencies and interconnectedness (I-I) characterizing SoS. There is a need to reevaluate currently practiced risk analysis to respond to this reality by examining, and thus comprehending, what makes emergent SoS complex. The key to evaluating the risk to SoS lies in understanding the genesis of characterizing I-I of systems manifested through shared states and other essential entities within and among the systems that constitute SoS. The term "essential entities" includes shared decisions, resources, functions, policies, decisionmakers, stakeholders, organizational setups, and others. This undertaking can be accomplished by building on state-space theory, which is fundamental to systems engineering and process control. This article presents a theoretical and analytical framework for modeling the risk to SoS with two case studies performed with the MITRE Corporation and demonstrates the pivotal contributions made by shared states and other essential entities to modeling and analysis of the risk to complex SoS. A third case study highlights the multifarious representations of SoS, which require harmonizing the risk analysis process currently applied to single systems when applied to complex SoS. © 2017 Society for Risk Analysis.

  10. Three dimensional classical theory of rainbow scattering of atoms from surfaces

    International Nuclear Information System (INIS)

    Pollak, Eli; Miret-Artes, Salvador

    2010-01-01

    Graphical abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously. - Abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously.

  11. Three dimensional classical theory of rainbow scattering of atoms from surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Pollak, Eli, E-mail: eli.pollak@weizmann.ac.il [Chemical Physics Department, Weizmann Institute of Science, 76100 Rehovoth (Israel); Miret-Artes, Salvador [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain)

    2010-10-05

    Graphical abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously. - Abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously.

  12. The Conceptual Mechanism for Viable Organizational Learning Based on Complex System Theory and the Viable System Model

    Science.gov (United States)

    Sung, Dia; You, Yeongmahn; Song, Ji Hoon

    2008-01-01

    The purpose of this research is to explore the possibility of viable learning organizations based on identifying viable organizational learning mechanisms. Two theoretical foundations, complex system theory and viable system theory, have been integrated to provide the rationale for building the sustainable organizational learning mechanism. The…

  13. Structure and reactivity of oxalate surface complexes on lepidocrocite derived from infrared spectroscopy, DFT-calculations, adsorption, dissolution and photochemical experiments

    Science.gov (United States)

    Borowski, Susan C.; Biswakarma, Jagannath; Kang, Kyounglim; Schenkeveld, Walter D. C.; Hering, Janet G.; Kubicki, James D.; Kraemer, Stephan M.; Hug, Stephan J.

    2018-04-01

    Oxalate, together with other ligands, plays an important role in the dissolution of iron(hdyr)oxides and the bio-availability of iron. The formation and properties of oxalate surface complexes on lepidocrocite were studied with a combination of infrared spectroscopy (IR), density functional theory (DFT) calculations, dissolution, and photochemical experiments. IR spectra measured as a function of time, concentration, and pH (50-200 μM oxalate, pH 3-7) showed that several surface complexes are formed at different rates and in different proportions. Measured spectra could be separated into three contributions described by Gaussian line shapes, with frequencies that agreed well with the theoretical frequencies of three different surface complexes: an outer-sphere complex (OS), an inner-sphere monodentate mononuclear complex (MM), and a bidentate mononuclear complex (BM) involving one O atom from each carboxylate group. At pH 6, OS was formed at the highest rate. The contribution of BM increased with decreasing pH. In dissolution experiments, lepidocrocite was dissolved at rates proportional to the surface concentration of BM, rather than to the total adsorbed concentration. Under UV-light (365 nm), BM was photolyzed at a higher rate than MM and OS. Although the comparison of measured spectra with calculated frequencies cannot exclude additional possible structures, the combined results allowed the assignment of three main structures with different reactivities consistent with experiments. The results illustrate the importance of the surface speciation of adsorbed ligands in dissolution and photochemical reactions.

  14. Density Functional Theory Study of Leaching Performance of Different Acids on Pyrochlore (100) Surface

    Science.gov (United States)

    Yang, Xiuli; Fang, Qing; Ouyang, Hui

    2018-06-01

    Pyrochlore leaching using hydrofluoric, sulfuric, and hydrochloric acids has been studied via experimental methods for years, but the interactions between niobium atoms on the pyrochlore surface and different acids have not been investigated. In this work, first-principles calculations based on density functional theory were used to elucidate the leaching performance of these three acids from the viewpoint of geometrical and electronic structures. The calculation results indicate that sulfate, chloride, and fluoride anions influence the geometric structure of pyrochlore (100) to different extents, decreasing in the order: sulfate, fluoride, chloride. Orbitals of O1 and O2 atoms of sulfate hybridized with those of surface niobium atom. Fluorine orbitals hybridized with those of surface niobium atoms. However, no obvious overlap exists between any orbitals of chlorine and surface niobium, revealing that chlorine does not interact chemically with surface niobium atoms.

  15. Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

    DEFF Research Database (Denmark)

    Schmidt, Per Simmendefeldt; Thygesen, Kristian Sommer

    2018-01-01

    (RPA) is found to yield high accuracy for both adsorption and surface energies. In contrast, all the considered density functionals fail to describe both quantities accurately. This establishes the RPA as a universally accurate method for surface science. In the second part, we use the RPA to construct...... be significant. RPA is compared to the more advanced renormalized adiabatic LDA (rALDA) method for a subset of the reactions, and they are found to describe the adsorbate-metal bond as well as adsorbate-adsorbate interactions similarly. The RPA results are compared to a range of standard density functional...... theory methods typically employed for surface reactions representing the various rungs on Jacob's ladder. The deviations are found to be highly functional, surface, and reaction dependent. Our work establishes the RPA and rALDA methods as universally accurate full ab initio methods for surface science...

  16. A density functional theory study of the TMG adsorption on the GaN surface

    Energy Technology Data Exchange (ETDEWEB)

    Ptasinska, Maria; Soltys, Jakub; Piechota, Jacek [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Krukowski, Stanislaw [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Institute of High Pressure Physics, Polish Academy of Sciences, ul. Sokolowska 29/37, 01-142 Warsaw (Poland)

    2011-07-01

    TMG (trimetylogallium) and NH{sub 3} (ammonia) are widely used reactants in the metal organic chemical vapor deposition (MOCVD) technique used in the growth of the GaN thin films. We have recently examined theoretically, with the help of the density functional theory (DFT), TMG adsorption on the GaN(0001) surface in order to study formation of bonds between Ga and N. Dangling bonds on the GaN(0001) surface were saturated with the hydrogen atoms. The slab polarization, which is due to the dangling bonds present on the GaN(0001) surface, and energy of the system in the vicinity of TMG was computed for different distances between the surface atoms and TMG. We also studied TMG diffusion on the GaN surface. As a result, the energy path for diffusion from Top N to Hollow was obtained.

  17. The first naphthosemiquinone complex of K+ with vitamin K3 analog: Experiment and density functional theory

    Science.gov (United States)

    Kathawate, Laxmi; Gejji, Shridhar P.; Yeole, Sachin D.; Verma, Prakash L.; Puranik, Vedavati G.; Salunke-Gawali, Sunita

    2015-05-01

    Synthesis and characterization of potassium complex of 2-hydroxy-3-methyl-1,4-naphthoquinone (phthiocol), the vitamin K3 analog, has been carried out using FT-IR, UV-Vis, 1H and 13C NMR, EPR, cyclic voltammetry and single crystal X-ray diffraction experiments combined with the density functional theory. It has been observed that naphthosemiquinone binds to two K+ ions extending the polymeric chain through bridging oxygens O(2) and O(3). The crystal network possesses hydrogen bonding interactions from coordinated water molecules showing water channels along the c-axis. 13C NMR spectra revealed that the complexation of phthiocol with potassium ion engenders deshielding of C(2) signals, which appear at δ = ∼14.6 ppm whereas those of C(3) exhibit up-field signals near δ ∼ 6.9 ppm. These inferences are supported by the M06-2x based density functional theory. Electrochemical experiments further suggest that reduction of naphthosemiquinone results in only a cathodic peak from catechol. A triplet state arising from interactions between neighboring phthiocol anion lead to a half field signal at g = 4.1 in the polycrystalline X-band EPR spectra at 133 K.

  18. On projective synchronization of hyperchaotic complex nonlinear systems based on passive theory for secure communications

    International Nuclear Information System (INIS)

    Mahmoud, Gamal M; Mahmoud, Emad E; Arafa, Ayman A

    2013-01-01

    In this paper we deal with the projective synchronization (PS) of hyperchaotic complex nonlinear systems and its application in secure communications based on passive theory. The unpredictability of the scaling factor in PS can additionally enhance the security of communications. In this paper, a scheme for secure message transmission is proposed, and we try to transmit more than one large or bounded message from the transmitter to the receiver. The new hyperchaotic complex Lorenz system is employed to encrypt these messages. In the transmitter, the original messages are modulated into its parameter. In the receiver, we assume that the parameter of the receiver system is uncertain. The controllers and corresponding parameter update law are constructed to achieve PS between the transmitter and receiver system with an uncertain parameter, and identify the unknown parameter via passive theory. The original messages can be recovered successfully through some simple operations by the estimated parameter. Numerical results have verified the effectiveness and feasibility of the presented method. (paper)

  19. Adaptive capacity of geographical clusters: Complexity science and network theory approach

    Science.gov (United States)

    Albino, Vito; Carbonara, Nunzia; Giannoccaro, Ilaria

    This paper deals with the adaptive capacity of geographical clusters (GCs), that is a relevant topic in the literature. To address this topic, GC is considered as a complex adaptive system (CAS). Three theoretical propositions concerning the GC adaptive capacity are formulated by using complexity theory. First, we identify three main properties of CAS s that affect the adaptive capacity, namely the interconnectivity, the heterogeneity, and the level of control, and define how the value of these properties influence the adaptive capacity. Then, we associate these properties with specific GC characteristics so obtaining the key conditions of GCs that give them the adaptive capacity so assuring their competitive advantage. To test these theoretical propositions, a case study on two real GCs is carried out. The considered GCs are modeled as networks where firms are nodes and inter-firms relationships are links. Heterogeneity, interconnectivity, and level of control are considered as network properties and thus measured by using the methods of the network theory.

  20. Self-consistent field theory of polymer-ionic molecule complexation.

    Science.gov (United States)

    Nakamura, Issei; Shi, An-Chang

    2010-05-21

    A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained.

  1. Towards a regional ontology of management education in Africa: A complexity leadership theory perspective

    Directory of Open Access Journals (Sweden)

    Nixon M. Ochara

    2017-02-01

    Full Text Available Orientation: The title of this critique, ‘Towards a regional ontology of management education in Africa: A complexity leadership theory perspective’, sought to capture a paradox in the prescriptive nature and universalistic leaning of current leadership theories; yet local realities may call for being cognisant of (possible extant regional ontologies. Motivation for the study: The argumentation and analysis developed in this article were based on a synthesis of ideas from literature to evolve a preliminary regional ontology for reorienting business and management education relevant for Africa. Research design, approach and method: The critique was structured on insights from complexity leadership theory. The outcome was a proposition for an Afrocentric regional ontology for strengthening business and management education anchored on four themes: ethical and moral engagement, entrepreneurial leadership, Ubuntu and local National Systems of Innovation (NSI. These emerging ideas were considered to be tentative and should be considered as a foundation to inform further inquiry into how business and management education in Africa can be better interpreted and legitimised in the behavioural sciences. Practical/managerial implications: From an Afrocentric perspective, conceptualising and maintaining the logic of leadership was considered to be desirable and imperative in evolving a regional ontology of leadership that takes into account local realities. Of course, we recognised that these defining rationalities are not unique to Africa, but that said; a regional perspective that is unique cannot continue to be ignored but should find their place in discourses about leadership in the 21st century. Contribution/value-add: The synthesis and narrative presented in this paper concisely summarises and provides traction on how to advance business and management education in Africa.

  2. Causal relationship between the global foreign exchange market based on complex networks and entropy theory

    International Nuclear Information System (INIS)

    Cao, Guangxi; Zhang, Qi; Li, Qingchen

    2017-01-01

    Highlights: • Mutual information is used as the edge weights of nodes instead of PCC, which overcomes the shortcomings of linear correlation functions. • SGD turns into a new cluster center and gradually becomes a point connecting the Asian and European clusters during and after the US sub-prime crisis. • Liang's entropy theory, which has not been adopted before in the global foreign exchange market, is considered. - Abstract: The foreign exchange (FX) market is a typical complex dynamic system under the background of exchange rate marketization reform and is an important part of the financial market. This study aims to generate an international FX network based on complex network theory. This study employs the mutual information method to judge the nonlinear characteristics of 54 major currencies in international FX markets. Through this method, we find that the FX network possesses a small average path length and a large clustering coefficient under different thresholds and that it exhibits small-world characteristics as a whole. Results show that the relationship between FX rates is close. Volatility can quickly transfer in the whole market, and the FX volatility of influential individual states transfers at a fast pace and a large scale. The period from July 21, 2005 to March 31, 2015 is subdivided into three sub-periods (i.e., before, during, and after the US sub-prime crisis) to analyze the topology evolution of FX markets using the maximum spanning tree approach. Results show that the USD gradually lost its core position, EUR remained a stable center, and the center of the Asian cluster became unstable. Liang's entropy theory is used to analyze the causal relationship between the four large clusters of the world.

  3. Application of Percolation Theory to Complex Interconnected Networks in Advanced Functional Composites

    Science.gov (United States)

    Hing, P.

    2011-11-01

    Percolation theory deals with the behaviour of connected clusters in a system. Originally developed for studying the flow of liquid in a porous body, the percolation theory has been extended to quantum computation and communication, entanglement percolation in quantum networks, cosmology, chaotic situations, properties of disordered solids, pandemics, petroleum industry, finance, control of traffic and so on. In this paper, the application of various models of the percolation theory to predict and explain the properties of a specially developed family of dense sintered and highly refractory Al2O3-W composites for potential application in high intensity discharge light sources such as high pressure sodium lamps and ceramic metal halide lamps are presented and discussed. The low cost, core-shell concept can be extended to develop functional composite materials with unusual dielectric, electrical, magnetic, superconducting, and piezoelectric properties starting from a classical insulator. The core shell concept can also be applied to develop catalysts with high specific surface areas with minimal amount of expensive platinium, palladium or rare earth nano structured materials for light harvesting, replicating natural photosynthesis, in synthetic zeolite composites for the cracking and separation of crude oil. There is also possibility of developing micron and nanosize Faraday cages for quantum devices, nano electronics and spintronics. The possibilities are limitless.

  4. Continuum theory of the mixed-state and surface Joule effects in type-II superconductors

    International Nuclear Information System (INIS)

    Hocquet, T.; Mathieu, P.; Simon, Y.

    1992-01-01

    A phenomenological theory of vortex motion, where the mixed state is regarded as a continuum, has been proposed by two of the authors in a short previous letter. Its outlines are recalled in this paper with further comments and arguments; in particular the basic equations and their implications are discussed at some length. This theory leads to a model of pinning, from which we argue that critical currents I c , in soft type-II samples of standard bulk homogeneity, should be governed essentially by surface defects. I c is interpreted as a physically well-defined part of the total transport current I, which is flowing over a small depth close to the surface. Thus, on the scale of an ordinary sample, this part of the transport current is superficial, the remaining part I-I c being uniformly distributed over the cross section. Coherently, an analysis of the dissipation in such samples predicts that the part VI c of the total Joule effect VI must arise as surface heat sources, while the Joule effect V(I-I c ), usually associated with the steady viscous flow of vortices, is uniformly distributed in the bulk. As a proof, we present a method, using second-sound acoustics, to detect and separate surface and volume heat sources. Experimental results give clear evidence of a surface Joule effect, and support the validity of our model of surface pinning in soft materials

  5. Identification of global oil trade patterns: An empirical research based on complex network theory

    International Nuclear Information System (INIS)

    Ji, Qiang; Zhang, Hai-Ying; Fan, Ying

    2014-01-01

    Highlights: • A global oil trade core network is analyzed using complex network theory. • The global oil export core network displays a scale-free behaviour. • The current global oil trade network can be divided into three trading blocs. • The global oil trade network presents a ‘robust and yet fragile’ characteristic. - Abstract: The Global oil trade pattern becomes increasingly complex, which has become one of the most important factors affecting every country’s energy strategy and economic development. In this paper, a global oil trade core network is constructed to analyze the overall features, regional characteristics and stability of the oil trade using complex network theory. The results indicate that the global oil export core network displays a scale-free behaviour, in which the trade position of nodes presents obvious heterogeneity and the ‘hub nodes’ play a ‘bridge’ role in the formation process of the trade network. The current global oil trade network can be divided into three trading blocs, including the ‘South America-West Africa-North America’ trading bloc, the ‘Middle East–Asian–Pacific region’ trading bloc, and ‘the former Soviet Union–North Africa–Europe’ trading bloc. Geopolitics and diplomatic relations are the two main reasons for this regional oil trade structure. Moreover, the global oil trade network presents a ‘robust but yet fragile’ characteristic, and the impacts of trade interruption always tend to spread throughout the whole network even if the occurrence of export disruptions is localised

  6. Applying complexity theory: A primer for identifying and modeling firm anomalies

    Directory of Open Access Journals (Sweden)

    Arch G. Woodside

    2018-01-01

    Full Text Available This essay elaborates on the usefulness of embracing complexity theory, modeling outcomes rather than directionality, and modeling complex rather than simple outcomes in strategic management. Complexity theory includes the tenet that most antecedent conditions are neither sufficient nor necessary for the occurrence of a specific outcome. Identifying a firm by individual antecedents (i.e., non-innovative versus highly innovative, small versus large size in sales or number of employees, or serving local versus international markets provides shallow information in modeling specific outcomes (e.g., high sales growth or high profitability—even if directional analyses (e.g., regression analysis, including structural equation modeling indicates that the independent (main effects of the individual antecedents relate to outcomes directionally—because firm (case anomalies almost always occur to main effects. Examples: a number of highly innovative firms have low sales while others have high sales and a number of non-innovative firms have low sales while others have high sales. Breaking-away from the current dominant logic of directionality testing—null hypotheses statistic testing (NHST—to embrace somewhat precise outcome testing (SPOT is necessary for extracting highly useful information about the causes of anomalies—associations opposite to expected and “statistically significant” main effects. The study of anomalies extends to identifying the occurrences of four-corner strategy outcomes: firms doing well in favorable circumstances, firms doing badly in favorable circumstances, firms doing well in unfavorable circumstances, and firms doing badly in unfavorable circumstances. Models of four-corner strategy outcomes advances strategic management beyond the current dominant logic of directional modeling of single outcomes.

  7. Summing Feynman graphs by Monte Carlo: Planar φ3-theory and dynamically triangulated random surfaces

    International Nuclear Information System (INIS)

    Boulatov, D.V.

    1988-01-01

    New combinatorial identities are suggested relating the ratio of (n-1)th and nth orders of (planar) perturbation expansion for any quantity to some average over the ensemble of all planar graphs of the nth order. These identities are used for Monte Carlo calculation of critical exponents γ str (string susceptibility) in planar φ 3 -theory and in the dynamically triangulated random surface (DTRS) model near the convergence circle for various dimensions. In the solvable case D=1 the exact critical properties of the theory are reproduced numerically. (orig.)

  8. Advances in complex analysis and operator theory festschrift in honor of Daniel Alpay’s 60th birthday

    CERN Document Server

    Sabadini, Irene; Struppa, Daniele; Vajiac, Mihaela

    2017-01-01

    This book gathers contributions written by Daniel Alpay’s friends and collaborators. Several of the papers were presented at the International Conference on Complex Analysis and Operator Theory held in honor of Professor Alpay’s 60th birthday at Chapman University in November 2016. The main topics covered are complex analysis, operator theory and other areas of mathematics close to Alpay’s primary research interests. The book is recommended for mathematicians from the graduate level on, working in various areas of mathematical analysis, operator theory, infinite dimensional analysis, linear systems, and stochastic processes.

  9. A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory

    International Nuclear Information System (INIS)

    Sugioka, Yuji; Takayanagi, Toshiyuki

    2012-01-01

    Highlights: ► Dissociative electron attachment cross sections for polyatomic molecules are calculated by a simple theoretical approach. ► Temperature effects can be reasonably reproduced with the present model. ► All the degrees-of-freedom are taken into account in the present dynamics approach. -- Abstract: We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H 2 O and CF 3 Cl, for which several previous studies are available from both the experimental and theoretical sides.

  10. A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory

    Energy Technology Data Exchange (ETDEWEB)

    Sugioka, Yuji [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Takayanagi, Toshiyuki, E-mail: tako@mail.saitama-u.ac.jp [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan)

    2012-09-11

    Highlights: Black-Right-Pointing-Pointer Dissociative electron attachment cross sections for polyatomic molecules are calculated by a simple theoretical approach. Black-Right-Pointing-Pointer Temperature effects can be reasonably reproduced with the present model. Black-Right-Pointing-Pointer All the degrees-of-freedom are taken into account in the present dynamics approach. -- Abstract: We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H{sub 2}O and CF{sub 3}Cl, for which several previous studies are available from both the experimental and theoretical sides.

  11. Surface Complexation Modeling in Variable Charge Soils: Charge Characterization by Potentiometric Titration

    Directory of Open Access Journals (Sweden)

    Giuliano Marchi

    2015-10-01

    Full Text Available ABSTRACT Intrinsic equilibrium constants of 17 representative Brazilian Oxisols were estimated from potentiometric titration measuring the adsorption of H+ and OH− on amphoteric surfaces in suspensions of varying ionic strength. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. The former was fitted by calculating total site concentration from curve fitting estimates and pH-extrapolation of the intrinsic equilibrium constants to the PZNPC (hand calculation, considering one and two reactive sites, and by the FITEQL software. The latter was fitted only by FITEQL, with one reactive site. Soil chemical and physical properties were correlated to the intrinsic equilibrium constants. Both surface complexation models satisfactorily fit our experimental data, but for results at low ionic strength, optimization did not converge in FITEQL. Data were incorporated in Visual MINTEQ and they provide a modeling system that can predict protonation-dissociation reactions in the soil surface under changing environmental conditions.

  12. Muscle fatigue and contraction intensity modulates the complexity of surface electromyography.

    Science.gov (United States)

    Cashaback, Joshua G A; Cluff, Tyler; Potvin, Jim R

    2013-02-01

    Nonlinear dynamical techniques offer a powerful approach for the investigation of physiological time series. Multiscale entropy analyses have shown that pathological and aging systems are less complex than healthy systems and this finding has been attributed to degraded physiological control processes. A similar phenomenon may arise during fatiguing muscle contractions where surface electromyography signals undergo temporal and spectral changes that arise from the impaired regulation of muscle force production. Here we examine the affect of fatigue and contraction intensity on the short and long-term complexity of biceps brachii surface electromyography. To investigate, we used an isometric muscle fatigue protocol (parsed into three windows) and three contraction intensities (% of maximal elbow joint moment: 40%, 70% and 100%). We found that fatigue reduced the short-term complexity of biceps brachii activity during the last third of the fatiguing contraction. We also found that the complexity of surface electromyography is dependent on contraction intensity. Our results show that multiscale entropy is sensitive to muscle fatigue and contraction intensity and we argue it is imperative that both factors be considered when evaluating the complexity of surface electromyography signals. Our data contribute to a converging body of evidence showing that multiscale entropy can quantify subtle information content in physiological time series. Copyright © 2012 Elsevier Ltd. All rights reserved.

  13. Toroidal surface complexes of bacteriophage φ12 are responsible for host-cell attachment

    International Nuclear Information System (INIS)

    Leo-Macias, Alejandra; Katz, Garrett; Wei Hui; Alimova, Alexandra; Katz, A.; Rice, William J.; Diaz-Avalos, Ruben; Hu Guobin; Stokes, David L.; Gottlieb, Paul

    2011-01-01

    Cryo-electron tomography and subtomogram averaging are utilized to determine that the bacteriophage φ12, a member of the Cystoviridae family, contains surface complexes that are toroidal in shape, are composed of six globular domains with six-fold symmetry, and have a discrete density connecting them to the virus membrane-envelope surface. The lack of this kind of spike in a reassortant of φ12 demonstrates that the gene for the hexameric spike is located in φ12's medium length genome segment, likely to the P3 open reading frames which are the proteins involved in viral-host cell attachment. Based on this and on protein mass estimates derived from the obtained averaged structure, it is suggested that each of the globular domains is most likely composed of a total of four copies of P3a and/or P3c proteins. Our findings may have implications in the study of the evolution of the cystovirus species in regard to their host specificity. - Research Highlights: → Subtomogram averaging reveals enhanced detail of a φ12 cystovirus surface protein complex. → The surface protein complex has a toroidal shape and six-fold symmetry. → It is encoded by the medium-size genome segment. → The proteins of the surface complex most likely are one copy of P3a and three copies of P3c.

  14. Hermitian versus holomorphic complex and quaternionic generalized supersymmetries of the M-theory. A classification

    International Nuclear Information System (INIS)

    Toppan, Francesco

    2004-06-01

    Relying upon the division-algebra classification of Clifford algebras and spinors, a classification of generalized supersymmetries (or, with a slight abuse of language, 'generalized super translations') is provided. In each given space-time the maximal, saturated, generalized supersymmetry, compatible with the division-algebra constraint that can be consistently imposed on spinors and on superalgebra generators, is furnished. Constraining the superalgebra generators in both the complex and the quaternionic cases gives rise to the two classes of constrained hermitian and holomorphic generalized supersymmetries. In the complex case these two classes of generalized supersymmetries can be regarded as complementary. The quaternionic holomorphic supersymmetry only exists in certain space-time dimensions and can admit at most a single bosonic scalar central charge. The results here presented pave the way for a better understanding of the various M algebra-type of structures which can be introduced in different space-time signatures and in association with different division algebras, as well as their mutual relations. In a previous work, e.g., the introduction of a complex holomorphic generalized supersymmetry was shown to be necessary in order to perform the analytic continuation of the standard M-theory to the 11-dimensional Euclidean space. As an application of the present results, it is shown that the above algebra also admits a 12-dimensional, Euclidean, F-algebra presentation. (author)

  15. Hermitean versus holomorphic complex and quaternionic generalized supersymmetries of the M-theory. A classification

    International Nuclear Information System (INIS)

    Toppan, Francesco

    2004-01-01

    Relying upon the division-algebra classification of Clifford algebras and spinors, a classification of generalized supersymmetries (or, with a slight abuse of language,'generalized supertranslations') is provided. In each given space-time the maximal, saturated, generalized supersymmetry, compatible with the division-algebra constraint that can be consistently imposed on spinors and on superalgebra generators, is furnished. Constraining the superalgebra generators in both the complex and the quaternionic cases gives rise to the two classes of constrained hermitean and holomorphic generalized supersymmetries. In the complex case these two classes of generalized supersymmetries can be regarded as complementary. The quaternionic holomorphic supersymmetry only exists in certain space-time dimensions and can admit at most a single bosonic scalar central charge. The results here presented pave the way for a better understanding of the various M algebra-type of structures which can be introduced in different space-time signatures and in association with different division algebras, as well as their mutual relations. In a previous work, e.g., the introduction of a complex holomorphic generalized supersymmetry was shown to be necessary in order to perform the analytic continuation of the standard M-theory to the 11-dimensional euclidean space. As an application of the present results, it is shown that the above algebra also admits a 12-dimensional, euclidean, F-algebra presentation. (author)

  16. Implications of complex adaptive systems theory for interpreting research about health care organizations.

    Science.gov (United States)

    Jordon, Michelle; Lanham, Holly Jordan; Anderson, Ruth A; McDaniel, Reuben R

    2010-02-01

    Data about health care organizations (HCOs) are not useful until they are interpreted. Such interpretations are influenced by the theoretical lenses used by the researcher. Our purpose was to suggest the usefulness of theories of complex adaptive systems (CASs) in guiding research interpretation. Specifically, we addressed two questions: (1) What are the implications for interpreting research observations in HCOs of the fact that we are observing relationships among diverse agents? (2) What are the implications for interpreting research observations in HCOs of the fact that we are observing relationships among agents that learn? We defined diversity and learning and the implications of the non-linear relationships among agents from a CAS perspective. We then identified some common analytical practices that were problematic and may lead to conceptual and methodological errors. Then we described strategies for interpreting the results of research observations. We suggest that the task of interpreting research observations of HCOs could be improved if researchers take into account that the systems they study are CASs with non-linear relationships among diverse, learning agents. Our analysis points out how interpretation of research results might be shaped by the fact that HCOs are CASs. We described how learning is, in fact, the result of interactions among diverse agents and that learning can, by itself, reduce or increase agent diversity. We encouraged researchers to be persistent in their attempts to reason about complex systems and learn to attend not only to structures, but also to processes and functions of complex systems.

  17. Lexical Complexity Development from Dynamic Systems Theory Perspective: Lexical Density, Diversity, and Sophistication

    Directory of Open Access Journals (Sweden)

    Reza Kalantari

    2017-10-01

    Full Text Available This longitudinal case study explored Iranian EFL learners’ lexical complexity (LC through the lenses of Dynamic Systems Theory (DST. Fifty independent essays written by five intermediate to advanced female EFL learners in a TOEFL iBT preparation course over six months constituted the corpus of this study. Three Coh-Metrix indices (Graesser, McNamara, Louwerse, & Cai, 2004; McNamara & Graesser, 2012, three Lexical Complexity Analyzer indices (Lu, 2010, 2012; Lu & Ai, 2011, and four Vocabprofile indices (Cobb, 2000 were selected to measure different dimensions of LC. Results of repeated measures analysis of variance (RM ANOVA indicated an improvement with regard to only lexical sophistication. Positive and significant relationships were found between time and mean values in Academic Word List and Beyond-2000 as indicators of lexical sophistication. The remaining seven indices of LC, falling short of significance, tended to flatten over the course of this writing program. Correlation analyses among LC indices indicated that lexical density enjoyed positive correlations with lexical sophistication. However, lexical diversity revealed no significant correlations with both lexical density and lexical sophistication. This study suggests that DST perspective specifies a viable foundation for analyzing lexical complexity

  18. A method of reconstructing complex stratigraphic surfaces with multitype fault constraints

    Science.gov (United States)

    Deng, Shi-Wu; Jia, Yu; Yao, Xing-Miao; Liu, Zhi-Ning

    2017-06-01

    The construction of complex stratigraphic surfaces is widely employed in many fields, such as petroleum exploration, geological modeling, and geological structure analysis. It also serves as an important foundation for data visualization and visual analysis in these fields. The existing surface construction methods have several deficiencies and face various difficulties, such as the presence of multitype faults and roughness of resulting surfaces. In this paper, a surface modeling method that uses geometric partial differential equations (PDEs) is introduced for the construction of stratigraphic surfaces. It effectively solves the problem of surface roughness caused by the irregularity of stratigraphic data distribution. To cope with the presence of multitype complex faults, a two-way projection algorithm between threedimensional space and a two-dimensional plane is proposed. Using this algorithm, a unified method based on geometric PDEs is developed for dealing with multitype faults. Moreover, the corresponding geometric PDE is derived, and an algorithm based on an evolutionary solution is developed. The algorithm proposed for constructing spatial surfaces with real data verifies its computational efficiency and its ability to handle irregular data distribution. In particular, it can reconstruct faulty surfaces, especially those with overthrust faults.

  19. Thorium-particulate matter interaction. Thorium complexing capacity of oceanic particulate matter: Theory

    International Nuclear Information System (INIS)

    Hirose, Katsumi; Tanque, Eiichiro

    1994-01-01

    The interaction between thorium and oceanic particulate matter was examined experimentally by using chemical equilibrium techniques. Thorium reacts quantitatively with the organic binding site of Particulate Matter (PM) in 0.1 mol/L HCl solution by complexation, which is equilibrated within 34 h. According to mass balance analysis, thorium forms a 1:1 complex with the organic binding site in PM, whose conditional stability constant is 10 6.6 L/mol. The Th adsorption ability is present even in 6.9 mol/L HCl solution although the amount of Th adsorption decreases with increasing acidity in the solution. Interferences to Th adsorption by Fe(III) suggests that other metals cannot react with PM in more than 0.1 mol/L HCl solutions when concentrations of other metals are the same level of Th. The competitive reaction between Th and Fe(III) occurs in higher Fe concentrations, which means that the organic binding site is nonspecific for Th. A vertical profile of Th complexing capacity of PM in the western North Pacific is characterized; that is, the Th complexing capacity shows a surface maximum and decreases rapidly with depth

  20. The applications of Complexity Theory and Tsallis Non-extensive Statistics at Solar Plasma Dynamics

    Science.gov (United States)

    Pavlos, George

    2015-04-01

    As the solar plasma lives far from equilibrium it is an excellent laboratory for testing complexity theory and non-equilibrium statistical mechanics. In this study, we present the highlights of complexity theory and Tsallis non extensive statistical mechanics as concerns their applications at solar plasma dynamics, especially at sunspot, solar flare and solar wind phenomena. Generally, when a physical system is driven far from equilibrium states some novel characteristics can be observed related to the nonlinear character of dynamics. Generally, the nonlinearity in space plasma dynamics can generate intermittent turbulence with the typical characteristics of the anomalous diffusion process and strange topologies of stochastic space plasma fields (velocity and magnetic fields) caused by the strange dynamics and strange kinetics (Zaslavsky, 2002). In addition, according to Zelenyi and Milovanov (2004) the complex character of the space plasma system includes the existence of non-equilibrium (quasi)-stationary states (NESS) having the topology of a percolating fractal set. The stabilization of a system near the NESS is perceived as a transition into a turbulent state determined by self-organization processes. The long-range correlation effects manifest themselves as a strange non-Gaussian behavior of kinetic processes near the NESS plasma state. The complex character of space plasma can also be described by the non-extensive statistical thermodynamics pioneered by Tsallis, which offers a consistent and effective theoretical framework, based on a generalization of Boltzmann - Gibbs (BG) entropy, to describe far from equilibrium nonlinear complex dynamics (Tsallis, 2009). In a series of recent papers, the hypothesis of Tsallis non-extensive statistics in magnetosphere, sunspot dynamics, solar flares, solar wind and space plasma in general, was tested and verified (Karakatsanis et al., 2013; Pavlos et al., 2014; 2015). Our study includes the analysis of solar plasma time

  1. Surface capillary currents: Rediscovery of fluid-structure interaction by forced evolving boundary theory

    Science.gov (United States)

    Wang, Chunbai; Mitra, Ambar K.

    2016-01-01

    Any boundary surface evolving in viscous fluid is driven with surface capillary currents. By step function defined for the fluid-structure interface, surface currents are found near a flat wall in a logarithmic form. The general flat-plate boundary layer is demonstrated through the interface kinematics. The dynamics analysis elucidates the relationship of the surface currents with the adhering region as well as the no-slip boundary condition. The wall skin friction coefficient, displacement thickness, and the logarithmic velocity-defect law of the smooth flat-plate boundary-layer flow are derived with the advent of the forced evolving boundary method. This fundamental theory has wide applications in applied science and engineering.

  2. Exploring the surface reactivity of 3d metal endofullerenes: a density-functional theory study.

    Science.gov (United States)

    Estrada-Salas, Rubén E; Valladares, Ariel A

    2009-09-24

    Changes in the preferential sites of electrophilic, nucleophilic, and radical attacks on the pristine C60 surface with endohedral doping using 3d transition metal atoms were studied via two useful reactivity indices, namely the Fukui functions and the molecular electrostatic potential. Both of these were calculated at the density functional BPW91 level of theory with the DNP basis set. Our results clearly show changes in the preferential reactivity sites on the fullerene surface when it is doped with Mn, Fe, Co, or Ni atoms, whereas there are no significant changes in the preferential reactivity sites on the C60 surface upon endohedral doping with Cu and Zn atoms. Electron affinities (EA), ionization potentials (IP), and HOMO-LUMO gaps (Eg) were also calculated to complete the study of the endofullerene's surface reactivity. These findings provide insight into endofullerene functionalization, an important issue in their application.

  3. Rubber friction on road surfaces: Experiment and theory for low sliding speeds

    Energy Technology Data Exchange (ETDEWEB)

    Lorenz, B.; Persson, B. N. J. [PGI, FZ Jülich, 52425 Jülich (Germany); Oh, Y. R.; Nam, S. K.; Jeon, S. H. [Hankook Tire Co. LTD., 112 Gajeongbuk-ro, Yuseong-gu, Daejeon 305-725 (Korea, Republic of)

    2015-05-21

    We study rubber friction for tire tread compounds on asphalt road surfaces. The road surface topographies are measured using a stylus instrument and atomic force microscopy, and the surface roughness power spectra are calculated. The rubber viscoelastic modulus mastercurves are obtained from dynamic mechanical analysis measurements and the large-strain effective modulus is obtained from strain sweep data. The rubber friction is measured at different temperatures and sliding velocities, and is compared to the calculated data obtained using the Persson contact mechanics theory. We conclude that in addition to the viscoelastic deformations of the rubber surface by the road asperities, there is an important contribution to the rubber friction from shear processes in the area of contact. The analysis shows that the latter contribution may arise from rubber molecules (or patches of rubber) undergoing bonding-stretching-debonding cycles as discussed in a classic paper by Schallamach.

  4. A coupled mass transfer and surface complexation model for uranium (VI) removal from wastewaters

    International Nuclear Information System (INIS)

    Lenhart, J.; Figueroa, L.A.; Honeyman, B.D.

    1994-01-01

    A remediation technique has been developed for removing uranium (VI) from complex contaminated groundwater using flake chitin as a biosorbent in batch and continuous flow configurations. With this system, U(VI) removal efficiency can be predicted using a model that integrates surface complexation models, mass transport limitations and sorption kinetics. This integration allows the reactor model to predict removal efficiencies for complex groundwaters with variable U(VI) concentrations and other constituents. The system has been validated using laboratory-derived kinetic data in batch and CSTR systems to verify the model predictions of U(VI) uptake from simulated contaminated groundwater

  5. Bending of marble with intrinsic length scales: a gradient theory with surface energy and size effects

    International Nuclear Information System (INIS)

    Vardoulakis, I.; Kourkoulis, S.K.; Exadaktylos, G.

    1998-01-01

    A gradient bending theory is developed based on a strain energy function that includes the classical Bernoulli-Euler term, the shape correction term (microstructural length scale) introduced by Timoshenko, and a term associated with surface energy (micromaterial length scale) accounting for the bending moment gradient effect. It is shown that the last term is capable to interpret the size effect in three-point bending (3PB), namely the decrease of the failure load with decreasing beam length for the same aspect ratio. This theory is used to describe the mechanical behaviour of Dionysos-Pentelikon marble in 3PB. Series of tests with prismatic marble beams of the same aperture but with different lengths were conducted and it was concluded that the present theory predicts well the size effect. (orig.)

  6. Riemann surfaces and algebraic curves a first course in Hurwitz theory

    CERN Document Server

    Cavalieri, Renzo

    2016-01-01

    Hurwitz theory, the study of analytic functions among Riemann surfaces, is a classical field and active research area in algebraic geometry. The subject's interplay between algebra, geometry, topology and analysis is a beautiful example of the interconnectedness of mathematics. This book introduces students to this increasingly important field, covering key topics such as manifolds, monodromy representations and the Hurwitz potential. Designed for undergraduate study, this classroom-tested text includes over 100 exercises to provide motivation for the reader. Also included are short essays by guest writers on how they use Hurwitz theory in their work, which ranges from string theory to non-Archimedean geometry. Whether used in a course or as a self-contained reference for graduate students, this book will provide an exciting glimpse at mathematics beyond the standard university classes.

  7. Colour interceptions, thermal stability and surface morphology of polyester metal complexes

    International Nuclear Information System (INIS)

    Zohdy, M.H.

    2005-01-01

    Chelating copolymers via grafting of acrylic acid (AAc) and acrylamide (AAm/AAc) comonomer mixture onto polyester micro fiber fabrics (PETMF) using gamma-radiation technique were prepared. The prepared graft chains (PETMF-g-AAc) and (PETMF-g-PAAc/PAAm) acted as chelating sites for some selected transition metal ions. The prepared graft copolymers and their metal complexes were characterized using thermogravimetric analysis (TGA), colour parameters and surface morphology measurements. The colour interception and strength measurements showed that the metal complexation is homogeneously distributed. The results showed that the thermal stability of PETMF was improved after graft copolymerization and metal complexes. Moreover, the degree of grafting enhanced the thermal stability values of the grafted and complexed copolymers up to 25% of magnitude, on the other hand the activation energy of the grafted-copolymer with acrylic acid increased up to 80%. The SEM observation gives further supports to the homogenous distribution of grafting and metal complexation

  8. A review of the findings and theories on surface size effects on visual attention

    DEFF Research Database (Denmark)

    Peschel, Anne Odile; Orquin, Jacob Lund

    2013-01-01

    in the literature: a linear model based on the assumption of random fixations (Lohse, 1997), a theory of surface size as visual saliency (Pieters et al., 2007), and a theory based on competition for attention (CA; Janiszewski, 1998). We furthermore suggest a fourth model – demand for attention – which we derive...... the demand for attention model showed a much better alignment with the data. We conclude that surface size effects may best be explained as an increase in object signal strength which depends on object size, number of objects in the visual scene, and object distance to the center of the scene. Our findings...... suggest that advertisers should take into account how objects in the visual scene interact in order to optimize attention to, for instance, brands and logos....

  9. Random Process Theory Approach to Geometric Heterogeneous Surfaces: Effective Fluid-Solid Interaction

    Science.gov (United States)

    Khlyupin, Aleksey; Aslyamov, Timur

    2017-06-01

    Realistic fluid-solid interaction potentials are essential in description of confined fluids especially in the case of geometric heterogeneous surfaces. Correlated random field is considered as a model of random surface with high geometric roughness. We provide the general theory of effective coarse-grained fluid-solid potential by proper averaging of the free energy of fluid molecules which interact with the solid media. This procedure is largely based on the theory of random processes. We apply first passage time probability problem and assume the local Markov properties of random surfaces. General expression of effective fluid-solid potential is obtained. In the case of small surface irregularities analytical approximation for effective potential is proposed. Both amorphous materials with large surface roughness and crystalline solids with several types of fcc lattices are considered. It is shown that the wider the lattice spacing in terms of molecular diameter of the fluid, the more obtained potentials differ from classical ones. A comparison with published Monte-Carlo simulations was discussed. The work provides a promising approach to explore how the random geometric heterogeneity affects on thermodynamic properties of the fluids.

  10. Recent progress in the theory of random surfaces and simplicial quantum gravity

    International Nuclear Information System (INIS)

    Ambjoern, J.

    1995-01-01

    Some of the recent developments in the theory of random surfaces and simplicial quantum gravity is reviewed. For 2d quantum gravity this includes the failure of Regge calculus, our improved understanding of the c>1 regime, some surprises for q-state Potts models with q>4, attempts to use renormalization group techniques, new critical behavior of random surface models with extrinsic curvature and improved algorithms. For simplicial quantum gravity in higher dimensions it includes a discussion of the exponential entropy bound needed for the models to be well defined, the question of ''computational ergodicity'' and the question of how to extract continuum behavior from the lattice simulations. ((orig.))

  11. Asymptotic theory of dissipative trapped electron mode overlapping many rational surfaces

    International Nuclear Information System (INIS)

    Rogister, A.; Hasselberg, G.

    1978-01-01

    The two dimensional eigenvalue equation describing the dissipative trapped electron mode is solved exactly in the limit of the mode overlapping many rational surfaces using the Pogutse model for the magnetic field and the pitch angle collision operator. The trapped electron contribution to the growth rate decreases, with respect to the standard theory, by a factor of order Δ/chi sub(T) << 1 where chi sub(T) is the position of the turning point and Δ the distance between rational surfaces

  12. Normal loads program for aerodynamic lifting surface theory. [evaluation of spanwise and chordwise loading distributions

    Science.gov (United States)

    Medan, R. T.; Ray, K. S.

    1974-01-01

    A description of and users manual are presented for a U.S.A. FORTRAN 4 computer program which evaluates spanwise and chordwise loading distributions, lift coefficient, pitching moment coefficient, and other stability derivatives for thin wings in linearized, steady, subsonic flow. The program is based on a kernel function method lifting surface theory and is applicable to a large class of planforms including asymmetrical ones and ones with mixed straight and curved edges.

  13. Theory of the oxygen-induced restructuring of Cu(110) and Cu(100) surfaces

    DEFF Research Database (Denmark)

    Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet

    1990-01-01

    A model calculation based on the effective-medium theory of the oxygen-induced reconstruction of the (110) and (100) surfaces of Cu is presented. Equilibrium structures are calculated from a minimization of the total energy of the system. Missing-row-type reconstructions are found to be most stable...... in both cases, and an analysis is presented, showing what the driving force is behind these reconstructions....

  14. Complex-energy approach to sum rules within nuclear density functional theory

    Science.gov (United States)

    Hinohara, Nobuo; Kortelainen, Markus; Nazarewicz, Witold; Olsen, Erik

    2015-04-01

    Background: The linear response of the nucleus to an external field contains unique information about the effective interaction, the correlations governing the behavior of the many-body system, and the properties of its excited states. To characterize the response, it is useful to use its energy-weighted moments, or sum rules. By comparing computed sum rules with experimental values, the information content of the response can be utilized in the optimization process of the nuclear Hamiltonian or the nuclear energy density functional (EDF). But the additional information comes at a price: compared to the ground state, computation of excited states is more demanding. Purpose: To establish an efficient framework to compute energy-weighted sum rules of the response that is adaptable to the optimization of the nuclear EDF and large-scale surveys of collective strength, we have developed a new technique within the complex-energy finite-amplitude method (FAM) based on the quasiparticle random-phase approximation (QRPA). Methods: To compute sum rules, we carry out contour integration of the response function in the complex-energy plane. We benchmark our results against the conventional matrix formulation of the QRPA theory, the Thouless theorem for the energy-weighted sum rule, and the dielectric theorem for the inverse-energy-weighted sum rule. Results: We derive the sum-rule expressions from the contour integration of the complex-energy FAM. We demonstrate that calculated sum-rule values agree with those obtained from the matrix formulation of the QRPA. We also discuss the applicability of both the Thouless theorem about the energy-weighted sum rule and the dielectric theorem for the inverse-energy-weighted sum rule to nuclear density functional theory in cases when the EDF is not based on a Hamiltonian. Conclusions: The proposed sum-rule technique based on the complex-energy FAM is a tool of choice when optimizing effective interactions or energy functionals. The method

  15. Investigation on law and economics of listed companies' financing preference based on complex network theory.

    Directory of Open Access Journals (Sweden)

    Jian Yang

    Full Text Available In this paper, complex network theory is used to make time-series analysis of key indicators of governance structure and financing data. We analyze scientific listed companies' governance data from 2010 to 2014 and divide them into groups in accordance with the similarity they share. Then we select sample companies to analyze their financing data and explore the influence of governance structure on financing decision and the financing preference they display. This paper reviews relevant laws and regulations of financing from the perspective of law and economics, then proposes reasonable suggestions to consummate the law for the purpose of regulating listed companies' financing. The research provides a reference for making qualitative analysis on companies' financing.

  16. Design and control of the precise tracking bed based on complex electromechanical design theory

    Science.gov (United States)

    Ren, Changzhi; Liu, Zhao; Wu, Liao; Chen, Ken

    2010-05-01

    The precise tracking technology is wide used in astronomical instruments, satellite tracking and aeronautic test bed. However, the precise ultra low speed tracking drive system is one high integrated electromechanical system, which one complexly electromechanical design method is adopted to improve the efficiency, reliability and quality of the system during the design and manufacture circle. The precise Tracking Bed is one ultra-exact, ultra-low speed, high precision and huge inertial instrument, which some kind of mechanism and environment of the ultra low speed is different from general technology. This paper explores the design process based on complex electromechanical optimizing design theory, one non-PID with a CMAC forward feedback control method is used in the servo system of the precise tracking bed and some simulation results are discussed.

  17. Functionalized granular activated carbon and surface complexation with chromates and bi-chromates in wastewater

    International Nuclear Information System (INIS)

    Singha, Somdutta; Sarkar, Ujjaini; Luharuka, Pallavi

    2013-01-01

    Cr(VI) is present in the aqueous medium as chromate (CrO 4 2− ) and bi-chromate (HCrO 4 − ). Functionalized granular activated carbons (FACs) are used as adsorbents in the treatment of wastewaters containing hexavalent chromium. The FACs are prepared by chemical modifications of granular activated carbons (GACs) using functionalizing agents like HNO 3 , HCl and HF. The Brunauer, Emmett and Teller surface areas of FAC-HCl (693.5 m 2 /g), FAC-HNO 3 (648.8 m 2 /g) and FAC-HF (726.2 m 2 /g) are comparable to the GAC (777.7 m 2 /g). But, the adsorption capacity of each of the FAC-HNO 3 , FAC-HCl and FAC-HF is found to be higher than the GAC. The functional groups play an important role in the adsorption process and pH has practically no role in this specific case. The FACs have hydrophilic protonated external surfaces in particular, along with the functional surface sites capable to make complexes with the CrO 4 2− and HCrO 4 − present. Surface complex formation is maximized in the order FAC-HNO 3 > FAC-HF > FAC-HCl, in proportion to the total surface acidity. This is also confirmed by the well-known pseudo second-order kinetic model. Physi-sorption equilibrium isotherms are parameterized by using standard Freundlich and Langmuir models. Langmuir fits better. The formation of surface complexes with the functional groups and hexavalent chromium is also revealed in the images of field emission scanning electron micrograph; energy dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy analysis after adsorption. The intra-particle diffusion is not the only rate-controlling factor. The Boyd's film diffusion model fits very well with R 2 as high as 98.1% for FAC-HNO 3 . This result demonstrates that the functionalization of the GAC by acid treatments would increase the diffusion rate, predominantly with a boundary layer diffusion effect. - Highlights: ► Physico-chemical adsorption using functionalized activated carbon (FACs) is applied. ► FACs

  18. Stretching of a polymer chain anchored to a surface: the massive field theory approach

    International Nuclear Information System (INIS)

    Usatenko, Zoryana

    2014-01-01

    Taking into account the well-known correspondence between the field theoretical φ 4 O(n)-vector model in the limit n → 0 and the behaviour of long-flexible polymer chains, the investigation of stretching of an ideal and a real polymer chain with excluded volume interactions in a good solvent anchored to repulsive and inert surfaces is performed. The calculations of the average stretching force which arises when the free end of a polymer chain moves away from a repulsive or inert surface are performed up to one-loop order of the massive field theory approach in fixed space dimensions d = 3. The analysis of the obtained results indicates that the average stretching force for a real polymer chain anchored to a repulsive surface demonstrates different behaviour for the cases z-tilde ≪1 and z-tilde ≫1, where z-tilde =z ′ /R z . Besides, the results obtained in the framework of the massive field theory approach are in good agreement with previous theoretical results for an ideal polymer chain and results of a density functional theory approach for the region of small applied forces when deformation of a polymer chain in the direction of the applied force is not bigger than the linear extension of a polymer chain in this direction. The better agreement between these two methods is observed in the case where the number of monomers increases and the polymer chain becomes longer. (paper)

  19. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    International Nuclear Information System (INIS)

    Bonten, Luc T.C.; Groenenberg, Jan E.; Meesenburg, Henning; Vries, Wim de

    2011-01-01

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: → Surface complexation models can be well applied in field studies. → Soil chemistry under a forest site is adequately modelled using generic parameters. → The model is easily extended with extra elements within the existing framework. → Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  20. Surface Wind Regionalization over Complex Terrain: Evaluation and Analysis of a High-Resolution WRF Simulation

    NARCIS (Netherlands)

    Jiménez, P.A.; González-Rouco, J.F.; García-Bustamante, E.; Navarro, J.; Montávez, J.P.; Vilà-Guerau de Arellano, J.; Dudhia, J.; Muñoz-Roldan, A.

    2010-01-01

    This study analyzes the daily-mean surface wind variability over an area characterized by complex topography through comparing observations and a 2-km-spatial-resolution simulation performed with the Weather Research and Forecasting (WRF) model for the period 1992–2005. The evaluation focuses on the

  1. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    Energy Technology Data Exchange (ETDEWEB)

    Bonten, Luc T.C., E-mail: luc.bonten@wur.nl [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Groenenberg, Jan E. [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Meesenburg, Henning [Northwest German Forest Research Station, Abt. Umweltkontrolle, Sachgebiet Intensives Umweltmonitoring, Goettingen (Germany); Vries, Wim de [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands)

    2011-10-15

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: > Surface complexation models can be well applied in field studies. > Soil chemistry under a forest site is adequately modelled using generic parameters. > The model is easily extended with extra elements within the existing framework. > Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  2. Theory and research in audiology education: understanding and representing complexity through informed methodological decisions.

    Science.gov (United States)

    Ng, Stella L

    2013-05-01

    The discipline of audiology has the opportunity to embark on research in education from an informed perspective, learning from professions that began this journey decades ago. The goal of this article is to position our discipline as a new member in the academic field of health professional education (HPE), with much to learn and contribute. In this article, I discuss the need for theory in informing HPE research. I also stress the importance of balancing our research goals by selecting appropriate methodologies for relevant research questions, to ensure that we respect the complexity of social processes inherent in HPE. Examples of relevant research questions are used to illustrate the need to consider alternative methodologies and to rethink the traditional hierarchy of evidence. I also provide an example of the thought processes and decisions that informed the design of an educational research study using a constructivist grounded theory methodology. As audiology enters the scholarly field of HPE, we need to arm ourselves with some of the knowledge and perspective that informs the field. Thus, we need to broaden our conceptions of what we consider to be appropriate styles of academic writing, relevant research questions, and valid evidence. Also, if we are to embark on qualitative inquiry into audiology education (or other audiology topics), we need to ensure that we conduct this research with an adequate understanding of the theories and methodologies informing such approaches. We must strive to conduct high quality, rigorous qualitative research more often than uninformed, generic qualitative research. These goals are imperative to the advancement of the theoretical landscape of audiology education and evolving the place of audiology in the field of HPE. American Academy of Audiology.

  3. Universal dynamics of complex adaptive systems: Gauge theory of things alive

    International Nuclear Information System (INIS)

    Mack, G.

    1994-04-01

    A universal dynamics of objects and their relations - a kind of ''universal chemistry'' - is discussed which satisfies general principles of locality and relativity. Einsteins theory of gravitation and the gauge theory of elementary particles are prototypes, but complex adaptive systems - anything that is alive in the widest sense - fall under the same paradigma. Frustration and gauge symmetry arise naturally in this context. Besides a nondissipative deterministic dynamics, which is thought to operate at a fundamental levle, a Thermo-Dynamics in sense of Prigogine is introduced by adding a diffusion process. It introduces irreversibility and entropy production. It equilibrates the chaotic local model of the time development (only) and is designed to be undetectable under continued observation with given finite measuring accuracy. Compositeness and the development of structure can be described in this framework. The existence of a critical equilibrium state may be postulated which is invariant under the dynamics. But it is usually not reached in a finite time from a given starting configuration, because local dynamics suffers from critical slowing down, especially in the presence of frustration. (orig.)

  4. Surface complexation of neptunium (V) onto whole cells and cell componets of Shewanella alga

    Energy Technology Data Exchange (ETDEWEB)

    Reed, Donald Timothy [Los Alamos National Laboratory; Deo, Randhir P [ASU; Rittmann, Bruce E [ASU; Songkasiri, Warinthorn [UNAFFILIATED

    2008-01-01

    We systematically quantified surface complexation of neptunium(V) onto whole cells of Shewanella alga strain BrY and onto cell wall and extracellular polymeric substances (EPS) of S. alga. We first performed acid and base titrations and used the mathematical model FITEQL with constant-capacitance surface-complexation to determine the concentrations and deprotonation constants of specific surface functional groups. Deprotonation constants most likely corresponded to a carboxyl site associated with amino acids (pK{sub a} {approx} 2.4), a carboxyl group not associated with amino acids (pK{sub a} {approx} 5), a phosphoryl site (pK{sub a} {approx} 7.2), and an amine site (pK{sub a} > 10). We then carried out batch sorption experiments with Np(V) and each of the S. alga components at different pHs. Results show that solution pH influenced the speciation of Np(V) and each of the surface functional groups. We used the speciation sub-model of the biogeochemical model CCBATCH to compute the stability constants for Np(V) complexation to each surface functional group. The stability constants were similar for each functional group on S. alga bacterial whole cells, cell walls, and EPS, and they explain the complicated sorption patterns when they are combined with the aqueous-phase speciation of Np(V). For pH < 8, NpO{sub 2}{sup +} was the dominant form of Np(V), and its log K values for the low-pK{sub a} carboxyl, other carboxyl, and phosphoryl groups were 1.75, 1.75, and 2.5 to 3.1, respectively. For pH greater than 8, the key surface ligand was amine >XNH3+, which complexed with NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-}. The log K for NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-} complexed onto the amine groups was 3.1 to 3.6. All of the log K values are similar to those of Np(V) complexes with aqueous carboxyl and N-containing carboxyl ligands. These results point towards the important role of surface complexation in defining key actinide-microbiological interactions in the subsurface.

  5. Calculation of the surface energy of hcp-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    Fu Baoqin; Liu Wei; Li Zhilin

    2009-01-01

    A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

  6. Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

    Science.gov (United States)

    Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

    2018-01-01

    Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

  7. Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory

    Science.gov (United States)

    Rehner, Philipp; Gross, Joachim

    2018-04-01

    The curvature dependence of interfacial properties has been discussed extensively over the last decades. After Tolman published his work on the effect of droplet size on surface tension, where he introduced the interfacial property now known as Tolman length, several studies were performed with varying results. In recent years, however, some consensus has been reached about the sign and magnitude of the Tolman length of simple model fluids. In this work, we re-examine Tolman's equation and how it relates the Tolman length to the surface tension and we apply non-local classical density functional theory (DFT) based on the perturbed chain statistical associating fluid theory (PC-SAFT) to characterize the curvature dependence of the surface tension of real fluids as well as mixtures. In order to obtain a simple expression for the surface tension, we use a first-order expansion of the Tolman length as a function of droplet radius Rs, as δ(Rs) = δ0 + δ1/Rs, and subsequently expand Tolman's integral equation for the surface tension, whereby a second-order expansion is found to give excellent agreement with the DFT result. The radius-dependence of the surface tension of increasingly non-spherical substances is studied for n-alkanes, up to icosane. The infinite diameter Tolman length is approximately δ0 = -0.38 Å at low temperatures. For more strongly non-spherical substances and for temperatures approaching the critical point, however, the infinite diameter Tolman lengths δ0 turn positive. For mixtures, even if they contain similar molecules, the extrapolated Tolman length behaves strongly non-ideal, implying a qualitative change of the curvature behavior of the surface tension of the mixture.

  8. Exploring a Theory Describing the Physics of Information Systems, Characterizing the Phenomena of Complex Information Systems

    National Research Council Canada - National Science Library

    Harmon, Scott

    2001-01-01

    This project accomplished all of its objectives: document a theory of information physics, conduct a workshop on planing experiments to test this theory, and design experiments that validate this theory...

  9. Oriented coupling of major histocompatibility complex (MHC) to sensor surfaces using light assisted immobilisation technology

    DEFF Research Database (Denmark)

    Snabe, Torben; Røder, Gustav Andreas; Neves-Petersen, Maria Teresa

    2005-01-01

    Controlled and oriented immobilisation of proteins for biosensor purposes is of extreme interest since this provides more efficient sensors with a larger density of active binding sites per area compared to sensors produced by conventional immobilisation. In this paper oriented coupling of a major...... histocompatibility complex (MHC class I) to a sensor surface is presented. The coupling was performed using light assisted immobilisation--a novel immobilisation technology which allows specific opening of particular disulphide bridges in proteins which then is used for covalent bonding to thiol-derivatised surfaces...... via a new disulphide bond. Light assisted immobilisation specifically targets the disulphide bridge in the MHC-I molecule alpha(3)-domain which ensures oriented linking of the complex with the peptide binding site exposed away from the sensor surface. Structural analysis reveals that a similar...

  10. Probing Surface-Adlayer Conjugation on Organic-Modified Si(111) Surfaces with Microscopy, Scattering, Spectroscopy, and Density Functional Theory

    International Nuclear Information System (INIS)

    Kellar, Joshua A.; Lin, Jui-Ching; Kim, Jun-Hyun; Yoder, Nathan L.; Bevan, Kirk H.; Stokes, Grace Y.; Geiger, Franz M.; Nguyen, SonBinh T.; Bedzyk, Michael J.; Hersam, Mark C.

    2009-01-01

    Highly conjugated molecules bound to silicon are promising candidates for organosilicon electronic devices and sensors. In this study, 1-bromo-4-ethynylbenzene was synthesized and reacted with a hydrogen-passivated Si(111) surface via ultraviolet irradiation. Through an array of characterization and modeling tools, the binding configuration and morphology of the reacted molecule were thoroughly analyzed. Atomic force microscopy confirmed an atomically flat surface morphology following reaction, while X-ray photoelectron spectroscopy verified reaction to the surface via the terminal alkyne moiety. In addition, synchrotron X-ray characterization, including X-ray reflectivity, X-ray fluorescence, and X-ray standing wave measurements, enabled sub-angstrom determination of the position of the bromine atom with respect to the silicon lattice. This structural characterization was quantitatively compared with density functional theory (DFT) calculations, thus enabling the π-conjugation of the terminal carbon atoms to be deduced. The X-ray and DFT results were additionally corroborated with the vibrational spectrum of the organic adlayer, which was measured with sum frequency generation. Overall, these results illustrate that the terminal carbon atoms in 1-bromo-4-ethynylbenzene adlayers on Si(111) retain π-conjugation, thus revealing alkyne molecules as promising candidates for organosilicon electronics and sensing.

  11. Quantitative evaluation and modeling of two-dimensional neovascular network complexity: the surface fractal dimension

    International Nuclear Information System (INIS)

    Grizzi, Fabio; Russo, Carlo; Colombo, Piergiuseppe; Franceschini, Barbara; Frezza, Eldo E; Cobos, Everardo; Chiriva-Internati, Maurizio

    2005-01-01

    Modeling the complex development and growth of tumor angiogenesis using mathematics and biological data is a burgeoning area of cancer research. Architectural complexity is the main feature of every anatomical system, including organs, tissues, cells and sub-cellular entities. The vascular system is a complex network whose geometrical characteristics cannot be properly defined using the principles of Euclidean geometry, which is only capable of interpreting regular and smooth objects that are almost impossible to find in Nature. However, fractal geometry is a more powerful means of quantifying the spatial complexity of real objects. This paper introduces the surface fractal dimension (D s ) as a numerical index of the two-dimensional (2-D) geometrical complexity of tumor vascular networks, and their behavior during computer-simulated changes in vessel density and distribution. We show that D s significantly depends on the number of vessels and their pattern of distribution. This demonstrates that the quantitative evaluation of the 2-D geometrical complexity of tumor vascular systems can be useful not only to measure its complex architecture, but also to model its development and growth. Studying the fractal properties of neovascularity induces reflections upon the real significance of the complex form of branched anatomical structures, in an attempt to define more appropriate methods of describing them quantitatively. This knowledge can be used to predict the aggressiveness of malignant tumors and design compounds that can halt the process of angiogenesis and influence tumor growth

  12. Fractal geometry and number theory complex dimensions of fractal strings and zeros of zeta functions

    CERN Document Server

    Lapidus, Michael L

    1999-01-01

    A fractal drum is a bounded open subset of R. m with a fractal boundary. A difficult problem is to describe the relationship between the shape (geo­ metry) of the drum and its sound (its spectrum). In this book, we restrict ourselves to the one-dimensional case of fractal strings, and their higher dimensional analogues, fractal sprays. We develop a theory of complex di­ mensions of a fractal string, and we study how these complex dimensions relate the geometry with the spectrum of the fractal string. We refer the reader to [Berrl-2, Lapl-4, LapPol-3, LapMal-2, HeLapl-2] and the ref­ erences therein for further physical and mathematical motivations of this work. (Also see, in particular, Sections 7. 1, 10. 3 and 10. 4, along with Ap­ pendix B. ) In Chapter 1, we introduce the basic object of our research, fractal strings (see [Lapl-3, LapPol-3, LapMal-2, HeLapl-2]). A 'standard fractal string' is a bounded open subset of the real line. Such a set is a disjoint union of open intervals, the lengths of which ...

  13. A thermodynamic perturbation theory for the surface tension and ion density profile of a liquid metal

    International Nuclear Information System (INIS)

    Evans, R.; Kumaravadivel, R.

    1976-01-01

    A simple scheme for determining the ion density profile and the surface tension of a liquid metal is described. Assuming that the interaction between metallic pseudo-ions is of the form introduced by Evans, an approximate expression for the excess free energy of the system is derived using the thermodynamic perturbation theory of Weeks, Chandler and Anderson. This excess free energy is then minimized with respect to a parameter which specifies the ion density profile, and the surface tension is given directly. From a consideration of the dependence of the interionic forces on the electron density it is predicted that the ions should take up a very steep density profile at the liquid metal surface. This behaviour is contrasted with that to be expected for rare-gas fluids in which the interatomic forces are density-independent. The values of the surface tension calculated for liquid Na, K and Al from a simplified version of the theory are in reasonable agreement with experiment. (author)

  14. [DNA complexes, formed on aqueous phase surfaces: new planar polymeric and composite nanostructures].

    Science.gov (United States)

    Antipina, M N; Gaĭnutdinov, R V; Rakhnianskaia, A A; Sergeev-Cherenkov, A N; Tolstikhina, A L; Iurova, T V; Kislov, V V; Khomutov, G B

    2003-01-01

    The formation of DNA complexes with Langmuir monolayers of the cationic lipid octadecylamine (ODA) and the new amphiphilic polycation poly-4-vinylpyridine with 16% of cetylpyridinium groups (PVP-16) on the surface of an aqueous solution of native DNA of low ionic strength was studied. Topographic images of Langmuir-Blodgett films of DNA/ODA and DNA/PVP-16 complexes applied to micaceous substrates were investigated by the method of atomic force microscopy. It was found that films of the amphiphilic polycation have an ordered planar polycrystalline structure. The morphology of planar DNA complexes with the amphiphilic cation substantially depended on the incubation time and the phase state of the monolayer on the surface of the aqueous DNA solution. Complex structures and individual DNA molecules were observed on the surface of the amphiphilic monolayer. Along with quasi-linear individual bound DNA molecules, characteristic extended net-like structures and quasi-circular toroidal condensed conformations of planar DNA complexes were detected. Mono- and multilayer films of DNA/PVP-16 complexes were used as templates and nanoreactors for the synthesis of inorganic nanostructures via the binding of metal cations from the solution and subsequent generation of the inorganic phase. As a result, ultrathin polymeric composite films with integrated DNA building blocks and quasi-linear arrays of inorganic semiconductor (CdS) and iron oxide nanoparticles and nanowires were obtained. The nanostructures obtained were characterized by scanning probe microscopy and transmission electron microscopy techniques. The methods developed are promising for investigating the mechanisms of structural organization and transformation in DNA and polyelectrolyte complexes at the gas-liquid interface and for the design of new extremely thin highly ordered planar polymeric and composite materials, films, and coatings with controlled ultrastructure for applications in nanoelectronics and

  15. Surface-illuminant ambiguity and color constancy: effects of scene complexity and depth cues.

    Science.gov (United States)

    Kraft, James M; Maloney, Shannon I; Brainard, David H

    2002-01-01

    Two experiments were conducted to study how scene complexity and cues to depth affect human color constancy. Specifically, two levels of scene complexity were compared. The low-complexity scene contained two walls with the same surface reflectance and a test patch which provided no information about the illuminant. In addition to the surfaces visible in the low-complexity scene, the high-complexity scene contained two rectangular solid objects and 24 paper samples with diverse surface reflectances. Observers viewed illuminated objects in an experimental chamber and adjusted the test patch until it appeared achromatic. Achromatic settings made tinder two different illuminants were used to compute an index that quantified the degree of constancy. Two experiments were conducted: one in which observers viewed the stimuli directly, and one in which they viewed the scenes through an optical system that reduced cues to depth. In each experiment, constancy was assessed for two conditions. In the valid-cue condition, many cues provided valid information about the illuminant change. In the invalid-cue condition, some image cues provided invalid information. Four broad conclusions are drawn from the data: (a) constancy is generally better in the valid-cue condition than in the invalid-cue condition: (b) for the stimulus configuration used, increasing image complexity has little effect in the valid-cue condition but leads to increased constancy in the invalid-cue condition; (c) for the stimulus configuration used, reducing cues to depth has little effect for either constancy condition: and (d) there is moderate individual variation in the degree of constancy exhibited, particularly in the degree to which the complexity manipulation affects performance.

  16. Lineshape theory of pigment-protein complexes: How the finite relaxation time of nuclei influences the exciton relaxation-induced lifetime broadening

    Energy Technology Data Exchange (ETDEWEB)

    Dinh, Thanh-Chung; Renger, Thomas, E-mail: thomas.renger@jku.at [Institut für Theoretische Physik, Johannes Kepler University Linz, Altenberger Str. 69, 4040 Linz (Austria)

    2016-07-21

    In pigment-protein complexes, often the excited states are partially delocalized and the exciton-vibrational coupling in the basis of delocalized states contains large diagonal and small off-diagonal elements. This inequality may be used to introduce potential energy surfaces (PESs) of exciton states and to treat the inter-PES coupling in Markov and secular approximations. The resulting lineshape function consists of a Lorentzian peak that is broadened by the finite lifetime of the exciton states caused by the inter-PES coupling and a vibrational sideband that results from the mutual displacement of the excitonic PESs with respect to that of the ground state. So far analytical expressions have been derived that relate the exciton relaxation-induced lifetime broadening to the Redfield [T. Renger and R. A. Marcus, J. Chem. Phys. 116, 9997 (2002)] or modified Redfield [M. Schröder, U. Kleinekathöfer, and M. Schreiber, J. Chem. Phys. 124, 084903 (2006)] rate constants of exciton relaxation, assuming that intra-PES nuclear relaxation is fast compared to inter-PES transfer. Here, we go beyond this approximation and provide an analytical expression, termed Non-equilibrium Modified Redfield (NeMoR) theory, for the lifetime broadening that takes into account the finite nuclear relaxation time. In an application of the theory to molecular dimers, we find that, for a widely used experimental spectral density of the exciton-vibrational coupling of pigment-protein complexes, the NeMoR spectrum at low-temperatures (T < 150 K) is better approximated by Redfield than by modified Redfield theory. At room temperature, the lifetime broadening obtained with Redfield theory underestimates the NeMoR broadening, whereas modified Redfield theory overestimates it by a similar amount. A fortuitous error compensation in Redfield theory is found to explain the good performance of this theory at low temperatures. Since steady state spectra of PPCs are often measured at low temperatures

  17. Unpacking the Complexity of Patient Handoffs Through the Lens of Cognitive Load Theory.

    Science.gov (United States)

    Young, John Q; Ten Cate, Olle; O'Sullivan, Patricia S; Irby, David M

    2016-01-01

    The transfer of a patient from one clinician to another is a high-risk event. Errors are common and lead to patient harm. More effective methods for learning how to give and receive sign-out is an important public health priority. Performing a handoff is a complex task. Trainees must simultaneously apply and integrate clinical, communication, and systems skills into one time-limited and highly constrained activity. The task demands can easily exceed the information-processing capacity of the trainee, resulting in impaired learning and performance. Appreciating the limits of working memory can help identify the challenges that instructional techniques and research must then address. Cognitive load theory (CLT) identifies three types of load that impact working memory: intrinsic (task-essential), extraneous (not essential to task), and germane (learning related). The authors generated a list of factors that affect a trainee's learning and performance of a handoff based on CLT. The list was revised based on feedback from experts in medical education and in handoffs. By consensus, the authors associated each factor with the type of cognitive load it primarily effects. The authors used this analysis to build a conceptual model of handoffs through the lens of CLT. The resulting conceptual model unpacks the complexity of handoffs and identifies testable hypotheses for educational research and instructional design. The model identifies features of a handoff that drive extraneous, intrinsic, and germane load for both the sender and the receiver. The model highlights the importance of reducing extraneous load, matching intrinsic load to the developmental stage of the learner and optimizing germane load. Specific CLT-informed instructional techniques for handoffs are explored. Intrinsic and germane load are especially important to address and include factors such as knowledge of the learner, number of patients, time constraints, clinical uncertainties, overall patient

  18. Using complexity theory to develop a student-directed interprofessional learning activity for 1220 healthcare students.

    Science.gov (United States)

    Jorm, Christine; Nisbet, Gillian; Roberts, Chris; Gordon, Christopher; Gentilcore, Stacey; Chen, Timothy F

    2016-08-08

    More and better interprofessional practice is predicated to be necessary to deliver good care to the patients of the future. However, universities struggle to create authentic learning activities that enable students to experience the dynamic interprofessional interactions common in healthcare and that can accommodate large interprofessional student cohorts. We investigated a large-scale mandatory interprofessional learning (IPL) activity for health professional students designed to promote social learning. A mixed methods research approach determined feasibility, acceptability and the extent to which student IPL outcomes were met. We developed an IPL activity founded in complexity theory to prepare students for future practice by engaging them in a self-directed (self-organised) learning activity with a diverse team, whose assessable products would be emergent creations. Complicated but authentic clinical cases (n = 12) were developed to challenge student teams (n = 5 or 6). Assessment consisted of a written management plan (academically marked) and a five-minute video (peer marked) designed to assess creative collaboration as well as provide evidence of integrated collective knowledge; the cohesive patient-centred management plan. All students (including the disciplines of diagnostic radiology, exercise physiology, medicine, nursing, occupational therapy, pharmacy, physiotherapy and speech pathology), completed all tasks successfully. Of the 26 % of students who completed the evaluation survey, 70 % agreed or strongly agreed that the IPL activity was worthwhile, and 87 % agreed or strongly agreed that their case study was relevant. Thematic analysis found overarching themes of engagement and collaboration-in-action suggesting that the IPL activity enabled students to achieve the intended learning objectives. Students recognised the contribution of others and described negotiation, collaboration and creation of new collective knowledge after working

  19. A hybrid 3D SEM reconstruction method optimized for complex geologic material surfaces.

    Science.gov (United States)

    Yan, Shang; Adegbule, Aderonke; Kibbey, Tohren C G

    2017-08-01

    Reconstruction methods are widely used to extract three-dimensional information from scanning electron microscope (SEM) images. This paper presents a new hybrid reconstruction method that combines stereoscopic reconstruction with shape-from-shading calculations to generate highly-detailed elevation maps from SEM image pairs. The method makes use of an imaged glass sphere to determine the quantitative relationship between observed intensity and angles between the beam and surface normal, and the detector and surface normal. Two specific equations are derived to make use of image intensity information in creating the final elevation map. The equations are used together, one making use of intensities in the two images, the other making use of intensities within a single image. The method is specifically designed for SEM images captured with a single secondary electron detector, and is optimized to capture maximum detail from complex natural surfaces. The method is illustrated with a complex structured abrasive material, and a rough natural sand grain. Results show that the method is capable of capturing details such as angular surface features, varying surface roughness, and surface striations. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Modeling and dynamical topology properties of VANET based on complex networks theory

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hong; Li, Jie, E-mail: prof.li@foxmail.com [School of Civil Engineering and Mechanics, Huazhong University of Science and Technology, Wuhan, 430074 (China)

    2015-01-15

    Vehicular Ad hoc Network (VANET) is a special subset of multi-hop Mobile Ad hoc Networks in which vehicles can not only communicate with each other but also with the fixed equipments along the roads through wireless interfaces. Recently, it has been discovered that essential systems in real world share similar properties. When they are regarded as networks, among which the dynamic topology structure of VANET system is an important issue. Many real world networks are actually growing with preferential attachment like Internet, transportation system and telephone network. Those phenomena have brought great possibility in finding a strategy to calibrate and control the topology parameters which can help find VANET topology change regulation to relieve traffic jam, prevent traffic accident and improve traffic safety. VANET is a typical complex network which has its basic characteristics. In this paper, we focus on the macroscopic Vehicle-to-Infrastructure (V2I) and Vehicle-to-Vehicle (V2V) inter-vehicle communication network with complex network theory. In particular, this paper is the first one to propose a method analyzing the topological structure and performance of VANET and present the communications in VANET from a new perspective. Accordingly, we propose degree distribution, clustering coefficient and the short path length of complex network to implement our strategy by numerical example and simulation. All the results demonstrate that VANET shows small world network features and is characterized by a truncated scale-free degree distribution with power-law degree distribution. The average path length of the network is simulated numerically, which indicates that the network shows small-world property and is rarely affected by the randomness. What’s more, we carry out extensive simulations of information propagation and mathematically prove the power law property when γ > 2. The results of this study provide useful information for VANET optimization from a

  1. Reactive solute transport in streams: A surface complexation approach for trace metal sorption

    Science.gov (United States)

    Runkel, Robert L.; Kimball, Briant A.; McKnight, Diane M.; Bencala, Kenneth E.

    1999-01-01

    A model for trace metals that considers in-stream transport, metal oxide precipitation-dissolution, and pH-dependent sorption is presented. Linkage between a surface complexation submodel and the stream transport equations provides a framework for modeling sorption onto static and/or dynamic surfaces. A static surface (e.g., an iron- oxide-coated streambed) is defined as a surface with a temporally constant solid concentration. Limited contact between solutes in the water column and the static surface is considered using a pseudokinetic approach. A dynamic surface (e.g., freshly precipitated metal oxides) has a temporally variable solid concentration and is in equilibrium with the water column. Transport and deposition of solute mass sorbed to the dynamic surface is represented in the stream transport equations that include precipitate settling. The model is applied to a pH-modification experiment in an acid mine drainage stream. Dissolved copper concentrations were depressed for a 3 hour period in response to the experimentally elevated pH. After passage of the pH front, copper was desorbed, and dissolved concentrations returned to ambient levels. Copper sorption is modeled by considering sorption to aged hydrous ferric oxide (HFO) on the streambed (static surface) and freshly precipitated HFO in the water column (dynamic surface). Comparison of parameter estimates with reported values suggests that naturally formed iron oxides may be more effective in removing trace metals than synthetic oxides used in laboratory studies. The model's ability to simulate pH, metal oxide precipitation-dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between trace metal chemistry and hydrologic transport at the field scale.

  2. Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation

    Directory of Open Access Journals (Sweden)

    Prabowo Wahyu Aji Eko

    2018-01-01

    Full Text Available Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO or decarbonylation (DCO processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT. This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.

  3. Theory of the particle matrix elements for Helium atom scattering in surfaces

    International Nuclear Information System (INIS)

    Khater, A.; Toennies, J.P.

    2000-01-01

    Full text.A brief review is presented for the recent development of the theory of the particle transition matrix elements, basic to the cross section for Helium and inert particle scattering at thermal energies in solid surfaces. the Jackson and Mott matrix elements are presented and discussed for surface scattering processes, habitually classified as elastic and inelastic. Modified transition matrix elements, introduced originally to account for the cut-off effects, are presented in a direct and simple manner. the Debye-Waller factor is introduced and discussed. A recent calculation for the particle transition matrix elements is presented for the specular and inelastic transition matrix elements and the corresponding inelastic scattering cross section is compared in detail to experimental data. the specular and inelastic transition matrix elements are found to be intrinsically similar owing to the intermediate role of a proposed virtual particle squeezed state near the surface

  4. Implementation of the CCGM approximation for surface diffraction using Wigner R-matrix theory

    International Nuclear Information System (INIS)

    Lauderdale, J.G.; McCurdy, C.W.

    1983-01-01

    The CCGM approximation for surface scattering proposed by Cabrera, Celli, Goodman, and Manson [Surf. Sci. 19, 67 (1970)] is implemented for realistic surface interaction potentials using Wigner R-matrix theory. The resulting procedure is highly efficient computationally and is in no way limited to hard wall or purely repulsive potentials. Comparison is made with the results of close-coupling calculations of other workers which include the same diffraction channels in order to fairly evaluate the CCGM approximation which is an approximation to the coupled channels Lippman--Schwinger equation for the T matrix. The shapes of selective adsorption features, whether maxima or minima, in the scattered intensity are well represented in this approach for cases in which the surface corrugation is not too strong

  5. What theory, for whom and in which context? Reflections on the application of theory in the development and evaluation of complex population health interventions.

    Science.gov (United States)

    Moore, Graham F; Evans, Rhiannon E

    2017-12-01

    Recent years have seen a growing emphasis on the value of building and testing middle range theory throughout the development and evaluation of complex population health interventions. We agree that a coherent theoretical basis for intervention development, and use of evaluation to test key causal assumptions and build theory, are crucial. However, in this editorial, we argue that such recommendations have often been operationalised in somewhat simplistic terms with potentially perverse consequences, and that an uncritical assumption that an intervention explicitly based on theory is inherently superior carries significant risks. We first argue that the drive for theory-based approaches may have exacerbated a propensity to select 'off-the-shelf' theories, leading to the selection of inappropriate theories which distract attention from the mechanisms through which a problem is actually sustained. Second, we discuss a tendency toward over-reliance on individual-level theorising. Finally, we discuss the relatively slow progress of population health intervention research in attending to issues of context, and the ecological fit of interventions with the systems whose functioning they attempt to change. We argue that while researchers should consider a broad range of potential theoretical perspectives on a given population health problem, citing a popular off-the-shelf theory as having informed an intervention and its evaluation does not inherently make for better science. Before identifying or developing a theory of change, researchers should develop a clear understanding of how the problem under consideration is created and sustained in context. A broader conceptualisation of theory that reaches across disciplines is vital if theory is to enhance, rather than constrain, the contribution of intervention research. Finally, intervention researchers need to move away from viewing interventions as discrete packages of components which can be described in isolation from

  6. Use of polyamfolit complexes of ethyl-amino-crotonate/acrylic acid with surface-active materials for radionuclide extraction

    International Nuclear Information System (INIS)

    Kabdyrakova, A.M.; Artem'ev, O.I.; Protskij, A.V.; Bimendina, L.A.; Yashkarova, M.G.; Orazzhanova, L.K.

    2005-01-01

    Pentifylline of betaine structure was synthesised on the basis of 3-aminocrotonate and acrylic acid. Polyamfolit composition and its complexes with anionic surface-active material (lauryl sulfate of sodium) were determined. It is revealed that complex formation occurs with [polyamfolit]:[surface active material]=1:1 ratio and is accompanied by significant reduce of system characteristics viscosity. The paper presents results of [polyamfolit]:[surface active material] complex apply experimental investigation for radionuclide directed migration in soil. (author)

  7. Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp

    2017-02-28

    Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4–37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2–7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8–28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

  8. Near Surface Stoichiometry in UO2: A Density Functional Theory Study

    Directory of Open Access Journals (Sweden)

    Jianguo Yu

    2015-01-01

    Full Text Available The mechanisms of oxygen stoichiometry variation in UO2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110 surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT calculations. On the basis of the point-defect model (PDM, a general expression for the near surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.

  9. Empirical assessment of the validity limits of the surface wave full ray theory using realistic 3-D Earth models

    KAUST Repository

    Parisi, Laura; Ferreira, Ana M.G.

    2016-01-01

    The surface wave full ray theory (FRT) is an efficient tool to calculate synthetic waveforms of surface waves. It combines the concept of local modes with exact ray tracing as a function of frequency, providing a more complete description of surface

  10. Mixed DNA/Oligo(ethylene glycol) Functionalized Gold Surface Improve DNA Hybridization in Complex Media

    International Nuclear Information System (INIS)

    Lee, C.; Gamble, L.; Grainger, D.; Castner, D.

    2006-01-01

    Reliable, direct 'sample-to-answer' capture of nucleic acid targets from complex media would greatly improve existing capabilities of DNA microarrays and biosensors. This goal has proven elusive for many current nucleic acid detection technologies attempting to produce assay results directly from complex real-world samples, including food, tissue, and environmental materials. In this study, we have investigated mixed self-assembled thiolated single-strand DNA (ssDNA) monolayers containing a short thiolated oligo(ethylene glycol) (OEG) surface diluent on gold surfaces to improve the specific capture of DNA targets from complex media. Both surface composition and orientation of these mixed DNA monolayers were characterized with x-ray photoelectron spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS). XPS results from sequentially adsorbed ssDNA/OEG monolayers on gold indicate that thiolated OEG diluent molecules first incorporate into the thiolated ssDNA monolayer and, upon longer OEG exposures, competitively displace adsorbed ssDNA molecules from the gold surface. NEXAFS polarization dependence results (followed by monitoring the N 1s→π* transition) indicate that adsorbed thiolated ssDNA nucleotide base-ring structures in the mixed ssDNA monolayers are oriented more parallel to the gold surface compared to DNA bases in pure ssDNA monolayers. This supports ssDNA oligomer reorientation towards a more upright position upon OEG mixed adlayer incorporation. DNA target hybridization on mixed ssDNA probe/OEG monolayers was monitored by surface plasmon resonance (SPR). Improvements in specific target capture for these ssDNA probe surfaces due to incorporation of the OEG diluent were demonstrated using two model biosensing assays, DNA target capture from complete bovine serum and from salmon genomic DNA mixtures. SPR results demonstrate that OEG incorporation into the ssDNA adlayer improves surface resistance to both nonspecific DNA and protein

  11. Design Process Control for Improved Surface Finish of Metal Additive Manufactured Parts of Complex Build Geometry

    Directory of Open Access Journals (Sweden)

    Mikdam Jamal

    2017-12-01

    Full Text Available Metal additive manufacturing (AM is increasingly used to create complex 3D components at near net shape. However, the surface finish (SF of the metal AM part is uneven, with surface roughness being variable over the facets of the design. Standard post-processing methods such as grinding and linishing often meet with major challenges in finishing parts of complex shape. This paper reports on research that demonstrated that mass finishing (MF processes are able to deliver high-quality surface finishes (Ra and Sa on AM-generated parts of a relatively complex geometry (both internal features and external facets under select conditions. Four processes were studied in this work: stream finishing, high-energy (HE centrifuge, drag finishing and disc finishing. Optimisation of the drag finishing process was then studied using a structured design of experiments (DOE. The effects of a range of finishing parameters were evaluated and optimal parameters and conditions were determined. The study established that the proposed method can be successfully applied in drag finishing to optimise the surface roughness in an industrial application and that it is an economical way of obtaining the maximum amount of information in a short period of time with a small number of tests. The study has also provided an important step in helping understand the requirements of MF to deliver AM-generated parts to a target quality finish and cycle time.

  12. Chromate adsorption on selected soil minerals: Surface complexation modeling coupled with spectroscopic investigation

    Energy Technology Data Exchange (ETDEWEB)

    Veselská, Veronika, E-mail: veselskav@fzp.czu.cz [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic); Fajgar, Radek [Department of Analytical and Material Chemistry, Institute of Chemical Process Fundamentals of the CAS, v.v.i., Rozvojová 135/1, CZ-16502, Prague (Czech Republic); Číhalová, Sylva [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic); Bolanz, Ralph M. [Institute of Geosciences, Friedrich-Schiller-University Jena, Carl-Zeiss-Promenade 10, DE-07745, Jena (Germany); Göttlicher, Jörg; Steininger, Ralph [ANKA Synchrotron Radiation Facility, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, DE-76344, Eggenstein-Leopoldshafen (Germany); Siddique, Jamal A.; Komárek, Michael [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic)

    2016-11-15

    Highlights: • Study of Cr(VI) adsorption on soil minerals over a large range of conditions. • Combined surface complexation modeling and spectroscopic techniques. • Diffuse-layer and triple-layer models used to obtain fits to experimental data. • Speciation of Cr(VI) and Cr(III) was assessed. - Abstract: This study investigates the mechanisms of Cr(VI) adsorption on natural clay (illite and kaolinite) and synthetic (birnessite and ferrihydrite) minerals, including its speciation changes, and combining quantitative thermodynamically based mechanistic surface complexation models (SCMs) with spectroscopic measurements. Series of adsorption experiments have been performed at different pH values (3–10), ionic strengths (0.001–0.1 M KNO{sub 3}), sorbate concentrations (10{sup −4}, 10{sup −5}, and 10{sup −6} M Cr(VI)), and sorbate/sorbent ratios (50–500). Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy were used to determine the surface complexes, including surface reactions. Adsorption of Cr(VI) is strongly ionic strength dependent. For ferrihydrite at pH <7, a simple diffuse-layer model provides a reasonable prediction of adsorption. For birnessite, bidentate inner-sphere complexes of chromate and dichromate resulted in a better diffuse-layer model fit. For kaolinite, outer-sphere complexation prevails mainly at lower Cr(VI) loadings. Dissolution of solid phases needs to be considered for better SCMs fits. The coupled SCM and spectroscopic approach is thus useful for investigating individual minerals responsible for Cr(VI) retention in soils, and improving the handling and remediation processes.

  13. Incorporating classic adsorption isotherms into modern surface complexation models: implications for sorption of radionuclides

    International Nuclear Information System (INIS)

    Kulik, D.A.

    2005-01-01

    Full text of publication follows: Computer-aided surface complexation models (SCM) tend to replace the classic adsorption isotherm (AI) analysis in describing mineral-water interface reactions such as radionuclide sorption onto (hydr) oxides and clays. Any site-binding SCM based on the mole balance of surface sites, in fact, reproduces the (competitive) Langmuir isotherm, optionally amended with electrostatic Coulomb's non-ideal term. In most SCM implementations, it is difficult to incorporate real-surface phenomena (site heterogeneity, lateral interactions, surface condensation) described in classic AI approaches other than Langmuir's. Thermodynamic relations between SCMs and AIs that remained obscure in the past have been recently clarified using new definitions of standard and reference states of surface species [1,2]. On this basis, a method for separating the Langmuir AI into ideal (linear) and non-ideal parts [2] was applied to multi-dentate Langmuir, Frumkin, and BET isotherms. The aim of this work was to obtain the surface activity coefficient terms that make the SCM site mole balance constraints obsolete and, in this way, extend thermodynamic SCMs to cover sorption phenomena described by the respective AIs. The multi-dentate Langmuir term accounts for the site saturation with n-dentate surface species, as illustrated on modeling bi-dentate U VI complexes on goethite or SiO 2 surfaces. The Frumkin term corrects for the lateral interactions of the mono-dentate surface species; in particular, it has the same form as the Coulombic term of the constant-capacitance EDL combined with the Langmuir term. The BET term (three parameters) accounts for more than a monolayer adsorption up to the surface condensation; it can potentially describe the surface precipitation of nickel and other cations on hydroxides and clay minerals. All three non-ideal terms (in GEM SCMs implementation [1,2]) by now are used for non-competing surface species only. Upon 'surface dilution

  14. Native Liquid Extraction Surface Analysis Mass Spectrometry: Analysis of Noncovalent Protein Complexes Directly from Dried Substrates

    Science.gov (United States)

    Martin, Nicholas J.; Griffiths, Rian L.; Edwards, Rebecca L.; Cooper, Helen J.

    2015-08-01

    Liquid extraction surface analysis (LESA) mass spectrometry is a promising tool for the analysis of intact proteins from biological substrates. Here, we demonstrate native LESA mass spectrometry of noncovalent protein complexes of myoglobin and hemoglobin from a range of surfaces. Holomyoglobin, in which apomyoglobin is noncovalently bound to the prosthetic heme group, was observed following LESA mass spectrometry of myoglobin dried onto glass and polyvinylidene fluoride surfaces. Tetrameric hemoglobin [(αβ)2 4H] was observed following LESA mass spectrometry of hemoglobin dried onto glass and polyvinylidene fluoride (PVDF) surfaces, and from dried blood spots (DBS) on filter paper. Heme-bound dimers and monomers were also observed. The `contact' LESA approach was particularly suitable for the analysis of hemoglobin tetramers from DBS.

  15. Surface complexation modeling of Cu(II adsorption on mixtures of hydrous ferric oxide and kaolinite

    Directory of Open Access Journals (Sweden)

    Schaller Melinda S

    2008-09-01

    Full Text Available Abstract Background The application of surface complexation models (SCMs to natural sediments and soils is hindered by a lack of consistent models and data for large suites of metals and minerals of interest. Furthermore, the surface complexation approach has mostly been developed and tested for single solid systems. Few studies have extended the SCM approach to systems containing multiple solids. Results Cu adsorption was measured on pure hydrous ferric oxide (HFO, pure kaolinite (from two sources and in systems containing mixtures of HFO and kaolinite over a wide range of pH, ionic strength, sorbate/sorbent ratios and, for the mixed solid systems, using a range of kaolinite/HFO ratios. Cu adsorption data measured for the HFO and kaolinite systems was used to derive diffuse layer surface complexation models (DLMs describing Cu adsorption. Cu adsorption on HFO is reasonably well described using a 1-site or 2-site DLM. Adsorption of Cu on kaolinite could be described using a simple 1-site DLM with formation of a monodentate Cu complex on a variable charge surface site. However, for consistency with models derived for weaker sorbing cations, a 2-site DLM with a variable charge and a permanent charge site was also developed. Conclusion Component additivity predictions of speciation in mixed mineral systems based on DLM parameters derived for the pure mineral systems were in good agreement with measured data. Discrepancies between the model predictions and measured data were similar to those observed for the calibrated pure mineral systems. The results suggest that quantifying specific interactions between HFO and kaolinite in speciation models may not be necessary. However, before the component additivity approach can be applied to natural sediments and soils, the effects of aging must be further studied and methods must be developed to estimate reactive surface areas of solid constituents in natural samples.

  16. Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm.

    Science.gov (United States)

    Zhang, Qing; Beard, Daniel A; Schlick, Tamar

    2003-12-01

    Salt-mediated electrostatics interactions play an essential role in biomolecular structures and dynamics. Because macromolecular systems modeled at atomic resolution contain thousands of solute atoms, the electrostatic computations constitute an expensive part of the force and energy calculations. Implicit solvent models are one way to simplify the model and associated calculations, but they are generally used in combination with standard atomic models for the solute. To approximate electrostatics interactions in models on the polymer level (e.g., supercoiled DNA) that are simulated over long times (e.g., milliseconds) using Brownian dynamics, Beard and Schlick have developed the DiSCO (Discrete Surface Charge Optimization) algorithm. DiSCO represents a macromolecular complex by a few hundred discrete charges on a surface enclosing the system modeled by the Debye-Hückel (screened Coulombic) approximation to the Poisson-Boltzmann equation, and treats the salt solution as continuum solvation. DiSCO can represent the nucleosome core particle (>12,000 atoms), for example, by 353 discrete surface charges distributed on the surfaces of a large disk for the nucleosome core particle and a slender cylinder for the histone tail; the charges are optimized with respect to the Poisson-Boltzmann solution for the electric field, yielding a approximately 5.5% residual. Because regular surfaces enclosing macromolecules are not sufficiently general and may be suboptimal for certain systems, we develop a general method to construct irregular models tailored to the geometry of macromolecules. We also compare charge optimization based on both the electric field and electrostatic potential refinement. Results indicate that irregular surfaces can lead to a more accurate approximation (lower residuals), and the refinement in terms of the electric field is more robust. We also show that surface smoothing for irregular models is important, that the charge optimization (by the TNPACK

  17. Surface Structures Formed by a Copper(II Complex of Alkyl-Derivatized Indigo

    Directory of Open Access Journals (Sweden)

    Akinori Honda

    2016-10-01

    Full Text Available Assembled structures of dyes have great influence on their coloring function. For example, metal ions added in the dyeing process are known to prevent fading of color. Thus, we have investigated the influence of an addition of copper(II ion on the surface structure of alkyl-derivatized indigo. Scanning tunneling microscope (STM analysis revealed that the copper(II complexes of indigo formed orderly lamellar structures on a HOPG substrate. These lamellar structures of the complexes are found to be more stable than those of alkyl-derivatized indigos alone. Furthermore, 2D chirality was observed.

  18. Riemann surfaces of complex classical trajectories and tunnelling splitting in one-dimensional systems

    Science.gov (United States)

    Harada, Hiromitsu; Mouchet, Amaury; Shudo, Akira

    2017-10-01

    The topology of complex classical paths is investigated to discuss quantum tunnelling splittings in one-dimensional systems. Here the Hamiltonian is assumed to be given as polynomial functions, so the fundamental group for the Riemann surface provides complete information on the topology of complex paths, which allows us to enumerate all the possible candidates contributing to the semiclassical sum formula for tunnelling splittings. This naturally leads to action relations among classically disjoined regions, revealing entirely non-local nature in the quantization condition. The importance of the proper treatment of Stokes phenomena is also discussed in Hamiltonians in the normal form.

  19. Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite

    Science.gov (United States)

    Ma, Shu-Cui; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-12-01

    Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.

  20. String theory flux vacua on twisted tori and generalized complex geometry

    International Nuclear Information System (INIS)

    Andriot, David

    2010-01-01

    This thesis is devoted to the study of flux vacua of string theory, with the ten-dimensional space-time split into a four-dimensional maximally symmetric space-time, and a six-dimensional internal manifold M, taken to be a solv-manifold (twisted torus). Such vacua are of particular interest when trying to relate string theory to supersymmetric (SUSY) extensions of the standard model of particles, or to cosmological models. For SUSY solutions of type II supergravities, allowing for fluxes on M helps to solve the moduli problem. Then, a broader class of manifolds than just the Calabi-Yau can be considered for M, and a general characterization is given in terms of Generalized Complex Geometry: M has to be a Generalized Calabi-Yau (GCY). A subclass of solv-manifolds have been proven to be GCY, so we look for solutions with such M. To do so, we use an algorithmic resolution method. Then we focus on specific new solutions: those admitting an intermediate SU(2) structure. A transformation named the twist is then discussed. It relates solutions on torus to solutions on solv-manifolds. Working out constraints on the twist to generate solutions, we can relate known solutions, and find a new one. We also use the twist to relate flux vacua of heterotic string. Finally we consider ten-dimensional de Sitter solutions. Looking for such solutions is difficult, because of several problems among which the breaking of SUSY. We propose an Ansatz for SUSY breaking sources which helps to overcome these difficulties. We give an explicit solution on a solv-manifold, and discuss partially its four-dimensional stability. (author)

  1. Evaluating polymer degradation with complex mixtures using a simplified surface area method.

    Science.gov (United States)

    Steele, Kandace M; Pelham, Todd; Phalen, Robert N

    2017-09-01

    Chemical-resistant gloves, designed to protect workers from chemical hazards, are made from a variety of polymer materials such as plastic, rubber, and synthetic rubber. One material does not provide protection against all chemicals, thus proper polymer selection is critical. Standardized testing, such as chemical degradation tests, are used to aid in the selection process. The current methods of degradation ratings based on changes in weight or tensile properties can be expensive and data often do not exist for complex chemical mixtures. There are hundreds of thousands of chemical products on the market that do not have chemical resistance data for polymer selection. The method described in this study provides an inexpensive alternative to gravimetric analysis. This method uses surface area change to evaluate degradation of a polymer material. Degradation tests for 5 polymer types against 50 complex mixtures were conducted using both gravimetric and surface area methods. The percent change data were compared between the two methods. The resulting regression line was y = 0.48x + 0.019, in units of percent, and the Pearson correlation coefficient was r = 0.9537 (p ≤ 0.05), which indicated a strong correlation between percent weight change and percent surface area change. On average, the percent change for surface area was about half that of the weight change. Using this information, an equivalent rating system was developed for determining the chemical degradation of polymer gloves using surface area.

  2. Tailored optical vector fields for ultrashort-pulse laser induced complex surface plasmon structuring.

    Science.gov (United States)

    Ouyang, J; Perrie, W; Allegre, O J; Heil, T; Jin, Y; Fearon, E; Eckford, D; Edwardson, S P; Dearden, G

    2015-05-18

    Precise tailoring of optical vector beams is demonstrated, shaping their focal electric fields and used to create complex laser micro-patterning on a metal surface. A Spatial Light Modulator (SLM) and a micro-structured S-waveplate were integrated with a picosecond laser system and employed to structure the vector fields into radial and azimuthal polarizations with and without a vortex phase wavefront as well as superposition states. Imprinting Laser Induced Periodic Surface Structures (LIPSS) elucidates the detailed vector fields around the focal region. In addition to clear azimuthal and radial plasmon surface structures, unique, variable logarithmic spiral micro-structures with a pitch Λ ∼1μm, not observed previously, were imprinted on the surface, confirming unambiguously the complex 2D focal electric fields. We show clearly also how the Orbital Angular Momentum(OAM) associated with a helical wavefront induces rotation of vector fields along the optic axis of a focusing lens and confirmed by the observed surface micro-structures.

  3. Spectroscopic identification of binary and ternary surface complexes of Np(V) on gibbsite.

    Science.gov (United States)

    Gückel, Katharina; Rossberg, André; Müller, Katharina; Brendler, Vinzenz; Bernhard, Gert; Foerstendorf, Harald

    2013-12-17

    For the first time, detailed molecular information on the Np(V) sorption species on amorphous Al(OH)3 and crystalline gibbsite was obtained by in situ time-resolved Attenuated Total Reflection Fourier-Transform Infrared (ATR FT-IR) and Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. The results consistently demonstrate the formation of mononuclear inner sphere complexes of the NpO2(+) ion irrespective of the prevailing atmospheric condition. The impact of the presence of atmospheric equivalent added carbonate on the speciation in solution and on the surfaces becomes evident from vibrational data. While the 1:1 aqueous carbonato species (NpO2CO3(-)) was found to become predominant in the circumneutral pH range, it is most likely that this species is sorbed onto the gibbsite surface as a ternary inner sphere surface complex where the NpO2(+) moiety is directly coordinated to the functional groups of the gibbsite's surface. These findings are corroborated by results obtained from EXAFS spectroscopy providing further evidence for a bidentate coordination of the Np(V) ion on amorphous Al(OH)3. The identification of the Np(V) surface species on gibbsite constitutes a basic finding for a comprehensive description of the dissemination of neptunium in groundwater systems.

  4. Modeling the surface tension of complex, reactive organic-inorganic mixtures

    Science.gov (United States)

    Schwier, A. N.; Viglione, G. A.; Li, Z.; McNeill, V. Faye

    2013-11-01

    Atmospheric aerosols can contain thousands of organic compounds which impact aerosol surface tension, affecting aerosol properties such as heterogeneous reactivity, ice nucleation, and cloud droplet formation. We present new experimental data for the surface tension of complex, reactive organic-inorganic aqueous mixtures mimicking tropospheric aerosols. Each solution contained 2-6 organic compounds, including methylglyoxal, glyoxal, formaldehyde, acetaldehyde, oxalic acid, succinic acid, leucine, alanine, glycine, and serine, with and without ammonium sulfate. We test two semi-empirical surface tension models and find that most reactive, complex, aqueous organic mixtures which do not contain salt are well described by a weighted Szyszkowski-Langmuir (S-L) model which was first presented by Henning et al. (2005). Two approaches for modeling the effects of salt were tested: (1) the Tuckermann approach (an extension of the Henning model with an additional explicit salt term), and (2) a new implicit method proposed here which employs experimental surface tension data obtained for each organic species in the presence of salt used with the Henning model. We recommend the use of method (2) for surface tension modeling of aerosol systems because the Henning model (using data obtained from organic-inorganic systems) and Tuckermann approach provide similar modeling results and goodness-of-fit (χ2) values, yet the Henning model is a simpler and more physical approach to modeling the effects of salt, requiring less empirically determined parameters.

  5. Linear theory period ratios for surface helium enhanced double-mode Cepheids

    International Nuclear Information System (INIS)

    Cox, A.N.; Hodson, S.W.; King, D.S.

    1979-01-01

    Linear nonadiabatic theory period ratios for models of double-mode Cepheids with their two periods between 1 and 7 days have been computed, assuming differing amounts and depths of surface helium enhancement. Evolution theory masses and luminosities are found to be consistent with the observed periods. All models give Pi 1 /Pi 0 approx. =0.70 as observed for the 11 known variables, contrary to previous theoretical conclusions. The composition structure that best fits the period ratios has the helium mass fraction in the outer 10 -3 of the stellar mass (T< or =250,000 K) as 0.65, similar to a previous model for the triple-mode pulsator AC And. This enrichment can be established by a Cepheid wind and downward inverted μ gradient instability mixing in the lifetime of these low-mass classical Cepheids

  6. Theory of the surface-induced magnetism in liquid 3He

    International Nuclear Information System (INIS)

    Jichu, Hisao; Kuroda, Yoshihiro

    1982-01-01

    A theory of the surface-induced magnetism of liquid 3 He confined in a restricted geometry is presented. In a general model, three different types of contributions to the effective exchange interactions among spins of the 3 He atoms in a solid layer adsorbed on a substrate are distinguished on the basis of the second order perturbation theory; one is from a direct process and the others are mediated by the spins of the 3 He atoms in the remaining bulk liquid. By using a simplified model, the exchange constants are calculated to find that an RKKY-type indirect exchange interaction appears to be most dominant and to explain the observed ferromagnetic tendency. (author)

  7. Experimental test of proximity effect theories by surface impedance measurements on the Pb-Sn system

    International Nuclear Information System (INIS)

    Hook, J.R.; Battilana, J.A.

    1976-01-01

    The proximity effect in the Pb-Sn system in zero magnetic field has been studied by measuring the surface impedance at 3 GHz of a thin film of tin evaporated on to a bulk lead substrate. The results are compared with the predictions of theories of the proximity effect. It is found that good agreement can be obtained by using a theory due to Hook and Waldram of the spatial variation of the superconducting order parameter Δ inside each metal together with suitable boundary conditions on Δ at the interface between the metals. The required boundary conditions are a generalization to the case of non-zero electron reflection at the interface of the boundary conditions given by Zaitsev for the Ginsburg-Landau equation. (author)

  8. Coupled wave equations theory of surface-enhanced femtosecond stimulated Raman scattering.

    Science.gov (United States)

    McAnally, Michael O; McMahon, Jeffrey M; Van Duyne, Richard P; Schatz, George C

    2016-09-07

    We present a coupled wave semiclassical theory to describe plasmonic enhancement effects in surface-enhanced femtosecond stimulated Raman scattering (SE-FSRS). A key result is that the plasmon enhanced fields which drive the vibrational equation of motion for each normal mode results in dispersive lineshapes in the SE-FSRS spectrum. This result, which reproduces experimental lineshapes, demonstrates that plasmon-enhanced stimulated Raman methods provide unique sensitivity to a plasmonic response. Our derived SE-FSRS theory shows a plasmonic enhancement of |gpu|(2)ImχR(ω)gst (2)/ImχR(ω), where |gpu|(2) is the absolute square of the plasmonic enhancement from the Raman pump, χR(ω) is the Raman susceptibility, and gst is the plasmonic enhancement of the Stokes field in SE-FSRS. We conclude with a discussion on potential future experimental and theoretical directions for the field of plasmonically enhanced coherent Raman scattering.

  9. Modified polarized geometrical attenuation model for bidirectional reflection distribution function based on random surface microfacet theory.

    Science.gov (United States)

    Liu, Hong; Zhu, Jingping; Wang, Kai

    2015-08-24

    The geometrical attenuation model given by Blinn was widely used in the geometrical optics bidirectional reflectance distribution function (BRDF) models. Blinn's geometrical attenuation model based on symmetrical V-groove assumption and ray scalar theory causes obvious inaccuracies in BRDF curves and negatives the effects of polarization. Aiming at these questions, a modified polarized geometrical attenuation model based on random surface microfacet theory is presented by combining of masking and shadowing effects and polarized effect. The p-polarized, s-polarized and unpolarized geometrical attenuation functions are given in their separate expressions and are validated with experimental data of two samples. It shows that the modified polarized geometrical attenuation function reaches better physical rationality, improves the precision of BRDF model, and widens the applications for different polarization.

  10. Combined Molecular Dynamics Simulation-Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions.

    Science.gov (United States)

    Sresht, Vishnu; Lewandowski, Eric P; Blankschtein, Daniel; Jusufi, Arben

    2017-08-22

    A molecular modeling approach is presented with a focus on quantitative predictions of the surface tension of aqueous surfactant solutions. The approach combines classical Molecular Dynamics (MD) simulations with a molecular-thermodynamic theory (MTT) [ Y. J. Nikas, S. Puvvada, D. Blankschtein, Langmuir 1992 , 8 , 2680 ]. The MD component is used to calculate thermodynamic and molecular parameters that are needed in the MTT model to determine the surface tension isotherm. The MD/MTT approach provides the important link between the surfactant bulk concentration, the experimental control parameter, and the surfactant surface concentration, the MD control parameter. We demonstrate the capability of the MD/MTT modeling approach on nonionic alkyl polyethylene glycol surfactants at the air-water interface and observe reasonable agreement of the predicted surface tensions and the experimental surface tension data over a wide range of surfactant concentrations below the critical micelle concentration. Our modeling approach can be extended to ionic surfactants and their mixtures with both ionic and nonionic surfactants at liquid-liquid interfaces.

  11. Complex Network Theory Applied to the Growth of Kuala Lumpur's Public Urban Rail Transit Network.

    Directory of Open Access Journals (Sweden)

    Rui Ding

    Full Text Available Recently, the number of studies involving complex network applications in transportation has increased steadily as scholars from various fields analyze traffic networks. Nonetheless, research on rail network growth is relatively rare. This research examines the evolution of the Public Urban Rail Transit Networks of Kuala Lumpur (PURTNoKL based on complex network theory and covers both the topological structure of the rail system and future trends in network growth. In addition, network performance when facing different attack strategies is also assessed. Three topological network characteristics are considered: connections, clustering and centrality. In PURTNoKL, we found that the total number of nodes and edges exhibit a linear relationship and that the average degree stays within the interval [2.0488, 2.6774] with heavy-tailed distributions. The evolutionary process shows that the cumulative probability distribution (CPD of degree and the average shortest path length show good fit with exponential distribution and normal distribution, respectively. Moreover, PURTNoKL exhibits clear cluster characteristics; most of the nodes have a 2-core value, and the CPDs of the centrality's closeness and betweenness follow a normal distribution function and an exponential distribution, respectively. Finally, we discuss four different types of network growth styles and the line extension process, which reveal that the rail network's growth is likely based on the nodes with the biggest lengths of the shortest path and that network protection should emphasize those nodes with the largest degrees and the highest betweenness values. This research may enhance the networkability of the rail system and better shape the future growth of public rail networks.

  12. Complex Network Theory Applied to the Growth of Kuala Lumpur's Public Urban Rail Transit Network.

    Science.gov (United States)

    Ding, Rui; Ujang, Norsidah; Hamid, Hussain Bin; Wu, Jianjun

    2015-01-01

    Recently, the number of studies involving complex network applications in transportation has increased steadily as scholars from various fields analyze traffic networks. Nonetheless, research on rail network growth is relatively rare. This research examines the evolution of the Public Urban Rail Transit Networks of Kuala Lumpur (PURTNoKL) based on complex network theory and covers both the topological structure of the rail system and future trends in network growth. In addition, network performance when facing different attack strategies is also assessed. Three topological network characteristics are considered: connections, clustering and centrality. In PURTNoKL, we found that the total number of nodes and edges exhibit a linear relationship and that the average degree stays within the interval [2.0488, 2.6774] with heavy-tailed distributions. The evolutionary process shows that the cumulative probability distribution (CPD) of degree and the average shortest path length show good fit with exponential distribution and normal distribution, respectively. Moreover, PURTNoKL exhibits clear cluster characteristics; most of the nodes have a 2-core value, and the CPDs of the centrality's closeness and betweenness follow a normal distribution function and an exponential distribution, respectively. Finally, we discuss four different types of network growth styles and the line extension process, which reveal that the rail network's growth is likely based on the nodes with the biggest lengths of the shortest path and that network protection should emphasize those nodes with the largest degrees and the highest betweenness values. This research may enhance the networkability of the rail system and better shape the future growth of public rail networks.

  13. Theory Meets Experiment: Metal Ion Effects in HCV Genomic RNA Kissing Complex Formation

    Directory of Open Access Journals (Sweden)

    Li-Zhen Sun

    2017-12-01

    Full Text Available The long-range base pairing between the 5BSL3. 2 and 3′X domains in hepatitis C virus (HCV genomic RNA is essential for viral replication. Experimental evidence points to the critical role of metal ions, especially Mg2+ ions, in the formation of the 5BSL3.2:3′X kissing complex. Furthermore, NMR studies suggested an important ion-dependent conformational switch in the kissing process. However, for a long time, mechanistic understanding of the ion effects for the process has been unclear. Recently, computational modeling based on the Vfold RNA folding model and the partial charge-based tightly bound ion (PCTBI model, in combination with the NMR data, revealed novel physical insights into the role of metal ions in the 5BSL3.2-3′X system. The use of the PCTBI model, which accounts for the ion correlation and fluctuation, gives reliable predictions for the ion-dependent electrostatic free energy landscape and ion-induced population shift of the 5BSL3.2:3′X kissing complex. Furthermore, the predicted ion binding sites offer insights about how ion-RNA interactions shift the conformational equilibrium. The integrated theory-experiment study shows that Mg2+ ions may be essential for HCV viral replication. Moreover, the observed Mg2+-dependent conformational equilibrium may be an adaptive property of the HCV genomic RNA such that the equilibrium is optimized to the intracellular Mg2+ concentration in liver cells for efficient viral replication.

  14. The complexity of managing COPD exacerbations: a grounded theory study of European general practice

    Science.gov (United States)

    Risør, Mette Bech; Spigt, Mark; Iversen, R; Godycki-Cwirko, M; Francis, N; Altiner, A; Andreeva, E; Kung, K; Melbye, H

    2013-01-01

    Objectives To understand the concerns and challenges faced by general practitioners (GPs) and respiratory physicians about primary care management of acute exacerbations in patients with chronic obstructive pulmonary disease (COPD). Design 21 focus group discussions (FGDs) were performed in seven countries with a Grounded Theory approach. Each country performed three rounds of FGDs. Setting Primary and secondary care in Norway, Germany, Wales, Poland, Russia, The Netherlands, China (Hong Kong). Participants 142 GPs and respiratory physicians were chosen to include urban and rural GPs as well as hospital-based and out patient-clinic respiratory physicians. Results Management of acute COPD exacerbations is dealt with within a scope of concerns. These concerns range from ‘dealing with comorbidity’ through ‘having difficult patients’ to ‘confronting a hopeless disease’. The first concern displays medical uncertainty regarding diagnosis, medication and hospitalisation. These clinical processes become blurred by comorbidity and the social context of the patient. The second concern shows how patients receive the label ‘difficult’ exactly because they need complex attention, but even more because they are time consuming, do not take responsibility and are non-compliant. The third concern relates to the emotional reactions by the physicians when confronted with ‘a hopeless disease’ due to the fact that most of the patients do not improve and the treatment slows down the process at best. GPs and respiratory physicians balance these concerns with medical knowledge and practical, situational knowledge, trying to encompass the complexity of a medical condition. Conclusions Knowing the patient is essential when dealing with comorbidities as well as with difficult relations in the consultations on exacerbations. This study suggests that it is crucial to improve the collaboration between primary and secondary care, in terms of, for example, shared consultations

  15. Visibility graph analysis on quarterly macroeconomic series of China based on complex network theory

    Science.gov (United States)

    Wang, Na; Li, Dong; Wang, Qiwen

    2012-12-01

    The visibility graph approach and complex network theory provide a new insight into time series analysis. The inheritance of the visibility graph from the original time series was further explored in the paper. We found that degree distributions of visibility graphs extracted from Pseudo Brownian Motion series obtained by the Frequency Domain algorithm exhibit exponential behaviors, in which the exponential exponent is a binomial function of the Hurst index inherited in the time series. Our simulations presented that the quantitative relations between the Hurst indexes and the exponents of degree distribution function are different for different series and the visibility graph inherits some important features of the original time series. Further, we convert some quarterly macroeconomic series including the growth rates of value-added of three industry series and the growth rates of Gross Domestic Product series of China to graphs by the visibility algorithm and explore the topological properties of graphs associated from the four macroeconomic series, namely, the degree distribution and correlations, the clustering coefficient, the average path length, and community structure. Based on complex network analysis we find degree distributions of associated networks from the growth rates of value-added of three industry series are almost exponential and the degree distributions of associated networks from the growth rates of GDP series are scale free. We also discussed the assortativity and disassortativity of the four associated networks as they are related to the evolutionary process of the original macroeconomic series. All the constructed networks have “small-world” features. The community structures of associated networks suggest dynamic changes of the original macroeconomic series. We also detected the relationship among government policy changes, community structures of associated networks and macroeconomic dynamics. We find great influences of government

  16. Modeling and simulation for fewer-axis grinding of complex surface

    Science.gov (United States)

    Li, Zhengjian; Peng, Xiaoqiang; Song, Ci

    2017-10-01

    As the basis of fewer-axis grinding of complex surface, the grinding mathematical model is of great importance. A mathematical model of the grinding wheel was established, and then coordinate and normal vector of the wheel profile could be calculated. Through normal vector matching at the cutter contact point and the coordinate system transformation, the grinding mathematical model was established to work out the coordinate of the cutter location point. Based on the model, interference analysis was simulated to find out the right position and posture of workpiece for grinding. Then positioning errors of the workpiece including the translation positioning error and the rotation positioning error were analyzed respectively, and the main locating datum was obtained. According to the analysis results, the grinding tool path was planned and generated to grind the complex surface, and good form accuracy was obtained. The grinding mathematical model is simple, feasible and can be widely applied.

  17. Non-equilibrium Thermodynamic Dissolution Theory for Multi-Component Solid/Liquid Surfaces Involving Surface Adsorption and Radiolysis Kinetics

    International Nuclear Information System (INIS)

    Stout, R B

    2001-01-01

    A theoretical expression is developed for the dissolution rate response for multi-component radioactive materials that have surface adsorption kinetics and radiolysis kinetics when wetted by a multi-component aqueous solution. An application for this type of dissolution response is the performance evaluation of multi-component spent nuclear fuels (SNFs) for long term interim storage and for geological disposition. Typically, SNF compositions depend on initial composition, uranium oxide and metal alloys being most common, and on reactor burnup which results in a wide range of fission product and actinide concentrations that decay by alpha, beta, and gamma radiation. These compositional/burnup ranges of SNFs, whether placed in interim storage or emplaced in a geologic repository, will potentially be wetted by multi-component aqueous solutions, and these solutions may be further altered by radiolytic aqueous species due to three radiation fields. The solid states of the SNFs are not thermodynamically stable when wetted and will dissolve, with or without radiolysis. The following development of a dissolution theory is based on a non-equilibrium thermodynamic analysis of energy reactions and energy transport across a solid-liquid phase change discontinuity that propagates at a quasi-steady, dissolution velocity. The integral form of the energy balance equation is used for this spatial surface discontinuity analysis. The integral formulation contains internal energy functional of classical thermodynamics for both the SNFs' solid state and surface adsorption species, and the adjacent liquid state, which includes radiolytic chemical species. The steady-state concentrations of radiolytic chemical species are expressed by an approximate analysis of the decay radiation transport equation. For purposes of illustration a modified Temkin adsorption isotherm was assumed for the surface adsorption kinetics on an arbitrary, finite area of the solid-liquid dissolution interface. For

  18. Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

    Energy Technology Data Exchange (ETDEWEB)

    Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Reactive Transport; Stockmann, Madlen [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

    2017-06-01

    In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO{sub 4} by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

  19. Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

    International Nuclear Information System (INIS)

    Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna; Stockmann, Madlen

    2017-01-01

    In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO_4 by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

  20. On the theory of inelastic scattering of slow electrons by surface excitations: 2. Thin film formalism

    International Nuclear Information System (INIS)

    Nkoma, J.S.

    1982-08-01

    A quantum-mechanical theory for the inelastic scattering of slow electrons (ISSE) by surface excitations in a thin film is developed. The scattered wave function inside the thin film is obtained by solving the inhomogeneous Schroedinger equation, and it is found to contain terms which show that the back scattered intensity is smaller than the forward scattered intensity. A scattering cross-section for forward scattering is derived and is found to be dependent on transmission factors, wavevectors and fluctuations of the scattering potential. (author)

  1. Surfactant Sputtering: Theory of a new method of surface nanostructuring by ion beams

    International Nuclear Information System (INIS)

    Kree, R.; Yasseri, T.; Hartmann, A.K.

    2009-01-01

    We present a new Monte Carlo model and a new continuum theory of surface pattern formation due to 'surfactant sputtering', i.e. erosion by ion beam sputtering including a submonolayer coverage of additional, co-sputtered surfactant atoms. This setup, which has been realized in recent experiments in a controlled way leads to a number of interesting possibilities to modify pattern forming processing conditions. We will present three simple scenarios, which illustrate some potential applications of the method. In all three cases, simple Bradley-Harper type ripples appear in the absence of surfactant, whereas new, interesting structures emerge during surfactant sputtering.

  2. Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

    International Nuclear Information System (INIS)

    Gao Shuanghong; Ren Zhaoyu; Wan Lijuan; Zheng Jiming; Guo Ping; Zhou Yixuan

    2011-01-01

    The density functional theory (DFT) investigation shows that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. Lithium and boron atoms acted as charge contributors and recipients, which attracted to each other. Further investigations show that, the potential barrier for lithium diffusion on boron-doped graphene is higher than that of intrinsic graphene. The potential barrier is up to 0.22 eV when six boron atoms doped (B 6 C 26 ), which is the lowest potential barrier in all the doped graphene. The potential barrier is dramatically affected by the surface structure of graphene.

  3. Wavelet theory and belt finishing process, influence of wavelet shape on the surface roughness parameter values

    International Nuclear Information System (INIS)

    Khawaja, Z; Mazeran, P-E; Bigerelle, M; Guillemot, G; Mansori, M El

    2011-01-01

    This article presents a multi-scale theory based on wavelet decomposition to characterize the evolution of roughness in relation with a finishing process or an observed surface property. To verify this approach in production conditions, analyses were developed for the finishing process of the hardened steel by abrasive belts. These conditions are described by seven parameters considered in the Tagushi experimental design. The main objective of this work is to identify the most relevant roughness parameter and characteristic length allowing to assess the influence of finishing process, and to test the relevance of the measurement scale. Results show that wavelet approach allows finding this scale.

  4. Theory and Monte-Carlo simulation of adsorbates on corrugated surfaces

    DEFF Research Database (Denmark)

    Vives, E.; Lindgård, P.-A.

    1993-01-01

    -phase between the commensurate and incommensurate phase stabilized by defects. Special attention has been given to the study of the epitaxial rotation angles of the different phases. Available experimental data is in agreement with the simulations and with a general theory for the epitaxial rotation which takes......Phase transitions in systems of adsorbed molecules on corrugated surfaces are studied by means of Monte Carlo simulation. Particularly, we have studied the phase diagram of D2 on graphite as a function of coverage and temperature. We have demonstrated the existence of an intermediate gamma...

  5. Atomic force microscopy-based repeated machining theory for nanochannels on silicon oxide surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Z.Q., E-mail: wangzhiqian@sia.cn [State Key Laboratory of Robotics, Shenyang Institute of Automation, CAS, Shenyang 110016 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China); Jiao, N.D. [State Key Laboratory of Robotics, Shenyang Institute of Automation, CAS, Shenyang 110016 (China); Tung, S. [Department of Mechanical Engineering, University of Arkansas, Fayetteville, AR 72701 (United States); Dong, Z.L. [State Key Laboratory of Robotics, Shenyang Institute of Automation, CAS, Shenyang 110016 (China)

    2011-02-01

    The atomic force microscopy (AFM)-based repeated nanomachining of nanochannels on silicon oxide surfaces is investigated both theoretically and experimentally. The relationships of the initial nanochannel depth vs. final nanochannel depth at a normal force are systematically studied. Using the derived theory and simulation results, the final nanochannel depth can be predicted easily. Meanwhile, if a nanochannel with an expected depth needs to be machined, a right normal force can be selected simply and easily in order to decrease the wear of the AFM tip. The theoretical analysis and simulation results can be effectively used for AFM-based fabrication of nanochannels.

  6. Self-assembled monolayer structures of hexadecylamine on Cu surfaces: density-functional theory.

    Science.gov (United States)

    Liu, Shih-Hsien; Balankura, Tonnam; Fichthorn, Kristen A

    2016-12-07

    We used dispersion-corrected density-functional theory to probe possible structures for adsorbed layers of hexadecylamine (HDA) on Cu(100) and Cu(111). HDA forms self-assembled layers on these surfaces, analogous to alkanethiols on various metal surfaces, and it binds by donating electrons in the amine group to the Cu surface atoms, consistent with experiment. van der Waals interactions between the alkyl tails of HDA molecules are stronger than the interaction between the amine group and the Cu surfaces. Strong HDA-tail interactions lead to coverage-dependent tilting of the HDA layers, such that the tilt angle is larger for lower coverages. At full monolayer coverage, the energetically preferred binding configuration for HDA on Cu(100) is a (5 × 3) pattern - although we cannot rule out incommensurate structures - while the pattern is preferred on Cu(111). A major motivation for this study is to understand the experimentally observed capability of HDA as a capping agent for producing {100}-faceted Cu nanocrystals. Consistent with experiment, we find that HDA binds more strongly to Cu(100) than to Cu(111). This strong binding stems from the capability of HDA to form more densely packed layers on Cu(100), which leads to stronger HDA-tail interactions, as well as the stronger binding of the amine group to Cu(100). We estimate the surface energies of HDA-covered Cu(100) and Cu(111) surfaces and find that these surfaces are nearly isoenergetic. By drawing analogies to previous theoretical work, it seems likely that HDA-covered Cu nanocrystals could have kinetic shapes that primarily express {100} facets, as is seen experimentally.

  7. Theory of the reaction dynamics of small molecules on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, Bret [Univ. of Massachusetts, Amherst, MA (United States)

    2016-09-09

    The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H2, H2O and CH4 on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimental data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).

  8. Surface complexation modeling of uranyl adsorption on corrensite from the Waste Isolation Pilot Plant Site

    Energy Technology Data Exchange (ETDEWEB)

    Park, Sang-Won; Leckie, J.O. [Stanford Univ., CA (United States); Siegel, M.D. [Sandia National Labs., Albuquerque, NM (United States)

    1995-09-01

    Corrensite is the dominant clay mineral in the Culebra Dolomite at the Waste Isolation Pilot Plant. The surface characteristics of corrensite, a mixed chlorite/smectite clay mineral, have been studied. Zeta potential measurements and titration experiments suggest that the corrensite surface contains a mixture of permanent charge sites on the basal plane and SiOH and AlOH sites with a net pH-dependent charge at the edge of the clay platelets. Triple-layer model parameters were determined by the double extrapolation technique for use in chemical speciation calculations of adsorption reactions using the computer program HYDRAQL. Batch adsorption studies showed that corrensite is an effective adsorbent for uranyl. The pH-dependent adsorption behavior indicates that adsorption occurs at the edge sites. Adsorption studies were also conducted in the presence of competing cations and complexing ligands. The cations did not affect uranyl adsorption in the range studied. This observation lends support to the hypothesis that uranyl adsorption occurs at the edge sites. Uranyl adsorption was significantly hindered by carbonate. It is proposed that the formation of carbonate uranyl complexes inhibits uranyl adsorption and that only the carbonate-free species adsorb to the corrensite surface. The presence of the organic complexing agents EDTA and oxine also inhibits uranyl sorption.

  9. Surface complexation modeling of uranyl adsorption on corrensite from the Waste Isolation Pilot Plant Site

    International Nuclear Information System (INIS)

    Park, Sang-Won; Leckie, J.O.; Siegel, M.D.

    1995-09-01

    Corrensite is the dominant clay mineral in the Culebra Dolomite at the Waste Isolation Pilot Plant. The surface characteristics of corrensite, a mixed chlorite/smectite clay mineral, have been studied. Zeta potential measurements and titration experiments suggest that the corrensite surface contains a mixture of permanent charge sites on the basal plane and SiOH and AlOH sites with a net pH-dependent charge at the edge of the clay platelets. Triple-layer model parameters were determined by the double extrapolation technique for use in chemical speciation calculations of adsorption reactions using the computer program HYDRAQL. Batch adsorption studies showed that corrensite is an effective adsorbent for uranyl. The pH-dependent adsorption behavior indicates that adsorption occurs at the edge sites. Adsorption studies were also conducted in the presence of competing cations and complexing ligands. The cations did not affect uranyl adsorption in the range studied. This observation lends support to the hypothesis that uranyl adsorption occurs at the edge sites. Uranyl adsorption was significantly hindered by carbonate. It is proposed that the formation of carbonate uranyl complexes inhibits uranyl adsorption and that only the carbonate-free species adsorb to the corrensite surface. The presence of the organic complexing agents EDTA and oxine also inhibits uranyl sorption

  10. Theory and application of a three-dimensional code SHAPS to complex piping systems

    International Nuclear Information System (INIS)

    Wang, C.Y.

    1983-01-01

    This paper describes the theory and application of a three-dimensional computer code SHAPS to the complex piping systems. The code utilizes a two-dimensional implicit Eulerian method for the hydrodynamic analysis together with a three-dimensional elastic-plastic finite-element program for the structural calculation. A three-dimensional pipe element with eight degrees of freedom is employed to account for the hoop, flexural, axial, and the torsional mode of the piping system. In the SHAPS analysis the hydrodynamic equations are modified to include the global piping motion. Coupling between fluid and structure is achieved by enforcing the free-slip boundary conditions. Also, the response of the piping network generated by the seismic excitation can be included. A thermal transient capability is also provided in SHAPS. To illustrate the methodology, many sample problems dealing with the hydrodynamic, structural, and thermal analyses of reactor-piping systems are given. Validation of the SHAPS code with experimental data is also presented

  11. Oxygen atom transfer reactions from Mimoun complexes to sulfides and sulfoxides. A bonding evolution theory analysis.

    Science.gov (United States)

    González-Navarrete, Patricio; Sensato, Fabricio R; Andrés, Juan; Longo, Elson

    2014-08-07

    In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool to analyze the evolution of chemical events along a reaction pathway. The progress of the reaction has been monitored by structural stability domains from ELF topology while the changes between them are controlled by turning points derived from CT which reveal that the reaction mechanism can be separated in several steps: first, a rupture of the peroxo O1-O2 bond, then a rearrangement of lone pairs of the sulfur atom occurs and subsequently the formation of S-O1 bond. The OAT process involving the oxidation of sulfides and sulfoxides is found to be an asynchronous process where O1-O2 bond breaking and S-O1 bond formation processes do not occur simultaneously. Nucleophilic/electrophilic characters of both dimethyl sulfide and dimethyl sulfoxide, respectively, are sufficiently described by our results, which hold the key to unprecedented insight into the mapping of electrons that compose the bonds while the bonds change.

  12. Integrating transition theory and bioecological theory: a theoretical perspective for nurses supporting the transition to adulthood for young people with medical complexity.

    Science.gov (United States)

    Joly, Elizabeth

    2016-06-01

    To present a discussion of a theoretical perspective developed through integrating Meleis' Transition Theory and Bronfenbrenner's Bioecological Theory of Human Development to inform nursing and advanced nursing practice supporting the transition to adulthood for young people with medical complexity. Theoretical perspectives to inform nursing practice in supporting successful transition are limited, yet nurses frequently encounter young people with medical complexity during the transition to adulthood. Discussion paper. A literature search of CINAHL and Medline was conducted in 2014 and included articles from 2003-2014; informal discussions with families; the author's experiences in a transition program. The integrated theoretical perspective described in this paper can inform nurses and advanced practice nurses on contextual influences, program and intervention development across spheres of influence and outcomes for the transition to adulthood for young people with medical complexity. Young people and their families require effective reciprocal interactions with individuals and services across sectors to successfully transition to adulthood and become situated in the adult world. Intervention must also extend beyond the young person to include providers, services and health and social policy. Nurses can take a leadership role in supporting the transition to adulthood for young people with medical complexity through direct care, case management, education and research. It is integral that nurses holistically consider developmental processes, complexity and contextual conditions that promote positive outcomes during and beyond the transition to adulthood. © 2016 John Wiley & Sons Ltd.

  13. Enhancing the magnetic anisotropy of maghemite nanoparticles via the surface coordination of molecular complexes

    Science.gov (United States)

    Prado, Yoann; Daffé, Niéli; Michel, Aude; Georgelin, Thomas; Yaacoub, Nader; Grenèche, Jean-Marc; Choueikani, Fadi; Otero, Edwige; Ohresser, Philippe; Arrio, Marie-Anne; Cartier-dit-Moulin, Christophe; Sainctavit, Philippe; Fleury, Benoit; Dupuis, Vincent; Lisnard, Laurent; Fresnais, Jérôme

    2015-01-01

    Superparamagnetic nanoparticles are promising objects for data storage or medical applications. In the smallest—and more attractive—systems, the properties are governed by the magnetic anisotropy. Here we report a molecule-based synthetic strategy to enhance this anisotropy in sub-10-nm nanoparticles. It consists of the fabrication of composite materials where anisotropic molecular complexes are coordinated to the surface of the nanoparticles. Reacting 5 nm γ-Fe2O3 nanoparticles with the [CoII(TPMA)Cl2] complex (TPMA: tris(2-pyridylmethyl)amine) leads to the desired composite materials and the characterization of the functionalized nanoparticles evidences the successful coordination—without nanoparticle aggregation and without complex dissociation—of the molecular complexes to the nanoparticles surface. Magnetic measurements indicate the significant enhancement of the anisotropy in the final objects. Indeed, the functionalized nanoparticles show a threefold increase of the blocking temperature and a coercive field increased by one order of magnitude. PMID:26634987

  14. Sum frequency generation vibrational spectroscopy (SFG-VS) for complex molecular surfaces and interfaces: Spectral lineshape measurement and analysis plus some controversial issues

    Science.gov (United States)

    Wang, Hong-Fei

    2016-12-01

    Sum-frequency generation vibrational spectroscopy (SFG-VS) was first developed in the 1980s and it has been proven a uniquely sensitive and surface/interface selective spectroscopic probe for characterization of the structure, conformation and dynamics of molecular surfaces and interfaces. In recent years, there have been many progresses in the development of methodology and instrumentation in the SFG-VS toolbox that have significantly broadened the application to complex molecular surfaces and interfaces. In this review, after presenting a unified view on the theory and methodology focusing on the SFG-VS spectral lineshape, as well as the new opportunities in SFG-VS applications with such developments, some of the controversial issues that have been puzzling the community are discussed. The aim of this review is to present to the researchers and students interested in molecular surfaces and interfacial sciences up-to-date perspectives complementary to the existing textbooks and reviews on SFG-VS.

  15. Theory of Raman scattering by surface polaritons in a four media system

    International Nuclear Information System (INIS)

    Nkoma, J.S.

    1988-08-01

    The method of linear response theory is used to determine the response functions for surface polaritons in a four media system (or bounded bilayer). The dispersion relation is found when the pole of the derived response function vanishes. The expressions for the scattered intensity for both back and forward scattering are derived. The scattered intensity depends on a polarization which is the result of the coupling of the incident light to the vibrational coordinates and electric fields associated with electric-dipole-active lattice vibrations in the bilayer. Expressions for the Raman cross-section by surface polaritons in the four media system are derived for both back and forward scattering. Numerical results are presented by using parameters for a sapphire substrate-(GaP-GaAs) bilayer-vacuum system. (author). 28 refs, 5 figs

  16. Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance

    Energy Technology Data Exchange (ETDEWEB)

    Jain, Amber; Subotnik, Joseph E., E-mail: subotnik@sas.upenn.edu [Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104 (United States)

    2015-10-07

    We investigate a simple approach to compute a non-adiabatic thermal rate constant using the fewest switches surface hopping (FSSH) dynamics. We study the effects of both decoherence (using our augmented-FSSH (A-FSSH) algorithm) and forbidden hops over a large range of parameters, including high and low friction regimes, and weak and strong electronic coupling regimes. Furthermore, when possible, we benchmark our results against exact hierarchy equations of motion results, where we usually find a maximum error of roughly a factor of two (at reasonably large temperatures). In agreement with Hammes-Schiffer and Tully, we find that a merger of transition state theory and surface hopping can be both accurate and efficient when performed correctly. We further show that detailed balance is followed approximately by A-FSSH dynamics.

  17. Surface Complexation Modeling of Fluoride Adsorption by Soil and the Role of Dissolved Aluminum on Adsorption

    Science.gov (United States)

    Padhi, S.; Tokunaga, T.

    2017-12-01

    Adsorption of fluoride (F) on soil can control the mobility of F and subsequent contamination of groundwater. Hence, accurate evaluation of adsorption equilibrium is a prerequisite for understanding transport and fate of F in the subsurface. While there have been studies for the adsorption behavior of F with respect to single mineral constituents based on surface complexation models (SCM), F adsorption to natural soil in the presence of complexing agents needs much investigation. We evaluated the adsorption processes of F on a natural granitic soil from Tsukuba, Japan, as a function of initial F concentration, ionic strength, and initial pH. A SCM was developed to model F adsorption behavior. Four possible surface complexation reactions were postulated with and without including dissolved aluminum (Al) and Al-F complex sorption. Decrease in F adsorption with the increase in initial pH was observed in between the initial pH range of 4 to 9, and a decrease in the rate of the reduction of adsorbed F with respect to the increase in the initial pH was observed in the initial pH range of 5 to 7. Ionic strength variation in the range of 0 to 100mM had insignificant effect on F removal. Changes in solution pH were observed by comparing the solution before and after F adsorption experiments. At acidic pH, the solution pH increased, whereas at alkaline pH, the solution pH decreased after equilibrium. The SCM including dissolved Al and the adsorption of Al-F complex can simulate the experimental results quite successfully. Also, including dissolved Al and the adsorption of Al-F complex to the model explained the change in solution pH after F adsorption.

  18. Restoration of an object from its complex cross sections and surface smoothing of the object

    International Nuclear Information System (INIS)

    Agui, Takeshi; Arai, Kiyoshi; Nakajima, Masayuki

    1990-01-01

    In clinical medicine, restoring the surface of a three-dimensional object from its set of parallel cross sections obtained by CT or MRI is useful in diagnoses. A method of connecting a pair of contours on neighboring cross sections to each other by triangular patches is generally used for this restoration. This method, however, has the complexity of triangulation algorithm, and requires the numerous quantity of calculations when surface smoothing is executed. In our new method, the positions of sampling points are expressed in cylindrical coordinates. Sampling points including auxiliary points are extracted and connected using simple algorithm. Surface smoothing is executed by moving sampling points. This method extends the application scope of restoring objects by triangulation. (author)

  19. Vibrational transitions in hydrogen bonded bimolecular complexes – A local mode perturbation theory approach to transition frequencies and intensities

    DEFF Research Database (Denmark)

    Mackeprang, Kasper; Kjærgaard, Henrik Grum

    2017-01-01

    The local mode perturbation theory (LMPT) model was developed to improve the description of hydrogen bonded XH-stretching transitions, where X is typically O or N. We present a modified version of the LMPT model to extend its application from hydrated bimolecular complexes to hydrogen bonded...

  20. Functionalized granular activated carbon and surface complexation with chromates and bi-chromates in wastewater

    Energy Technology Data Exchange (ETDEWEB)

    Singha, Somdutta; Sarkar, Ujjaini, E-mail: usarkar@chemical.jdvu.ac.in; Luharuka, Pallavi

    2013-03-01

    Cr(VI) is present in the aqueous medium as chromate (CrO{sub 4}{sup 2−}) and bi-chromate (HCrO{sub 4}{sup −}). Functionalized granular activated carbons (FACs) are used as adsorbents in the treatment of wastewaters containing hexavalent chromium. The FACs are prepared by chemical modifications of granular activated carbons (GACs) using functionalizing agents like HNO{sub 3}, HCl and HF. The Brunauer, Emmett and Teller surface areas of FAC-HCl (693.5 m{sup 2}/g), FAC-HNO{sub 3} (648.8 m{sup 2}/g) and FAC-HF (726.2 m{sup 2}/g) are comparable to the GAC (777.7 m{sup 2}/g). But, the adsorption capacity of each of the FAC-HNO{sub 3}, FAC-HCl and FAC-HF is found to be higher than the GAC. The functional groups play an important role in the adsorption process and pH has practically no role in this specific case. The FACs have hydrophilic protonated external surfaces in particular, along with the functional surface sites capable to make complexes with the CrO{sub 4}{sup 2−} and HCrO{sub 4}{sup −} present. Surface complex formation is maximized in the order FAC-HNO{sub 3} > FAC-HF > FAC-HCl, in proportion to the total surface acidity. This is also confirmed by the well-known pseudo second-order kinetic model. Physi-sorption equilibrium isotherms are parameterized by using standard Freundlich and Langmuir models. Langmuir fits better. The formation of surface complexes with the functional groups and hexavalent chromium is also revealed in the images of field emission scanning electron micrograph; energy dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy analysis after adsorption. The intra-particle diffusion is not the only rate-controlling factor. The Boyd's film diffusion model fits very well with R{sup 2} as high as 98.1% for FAC-HNO{sub 3}. This result demonstrates that the functionalization of the GAC by acid treatments would increase the diffusion rate, predominantly with a boundary layer diffusion effect. - Highlights: ► Physico