New infinite-dimensional hidden symmetries for heterotic string theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao Yajun

The symmetry structures of two-dimensional heterotic string theory are studied further. A (2d+n)x(2d+n) matrix complex H-potential is constructed and the field equations are extended into a complex matrix formulation. A pair of Hauser-Ernst-type linear systems are established. Based on these linear systems, explicit formulations of new hidden symmetry transformations for the considered theory are given and then these symmetry transformations are verified to constitute infinite-dimensional Lie algebras: the semidirect product of the Kac-Moody o(d,d+n-circumflex) and Virasoro algebras (without center charges). These results demonstrate that the heterotic string theory under consideration possesses more and richer symmetry structures than previously expected.

Studying complex interventions: reflections from the FEMHealth project on evaluating fee exemption policies in West Africa and Morocco.

PubMed

Marchal, Bruno; Van Belle, Sara; De Brouwere, Vincent; Witter, Sophie

2013-11-08

The importance of complexity in health care policy-making and interventions, as well as research and evaluation is now widely acknowledged, but conceptual confusion reigns and few applications of complexity concepts in research design have been published. Taking user fee exemption policies as an entry point, we explore the methodological consequences of 'complexity' for health policy research and evaluation. We first discuss the difference between simple, complicated and complex and introduce key concepts of complex adaptive systems theory. We then apply these to fee exemption policies. We describe how the FEMHealth research project attempts to address the challenges of complexity in its evaluation of fee exemption policies for maternal care. We present how the development of a programme theory for fee exemption policies was used to structure the overall design. This allowed for structured discussions on the hypotheses held by the researchers and helped to structure, integrate and monitor the sub-studies. We then show how the choice of data collection methods and tools for each sub-study was informed by the overall design. Applying key concepts from complexity theory proved useful in broadening our view on fee exemption policies and in developing the overall research design. However, we encountered a number of challenges, including maintaining adaptiveness of the design during the evaluation, and ensuring cohesion in the disciplinary diversity of the research teams. Whether the programme theory can fulfil its claimed potential to help making sense of the findings is yet to be tested. Experience from other studies allows for some moderate optimism. However, the biggest challenge complexity throws at health system researchers may be to deal with the unknown unknowns and the consequence that complex issues can only be understood in retrospect. From a complexity theory point of view, only plausible explanations can be developed, not predictive theories. Yet here, theory-driven approaches may help.

Liquid-gas phase transitions and C K symmetry in quantum field theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nishimura, Hiromichi; Ogilvie, Michael C.; Pangeni, Kamal

A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory is derived. The effective field theory has a sign problem at finite density. Although finite density explicitly breaks charge conjugation C , there remains a symmetry under C K , where K is complex conjugation. Here, we consider four models: relativistic fermions, nonrelativistic fermions, static fermions and classical particles. The interactions are via an attractive potential due to scalar field exchange and a repulsive potential due to massive vector exchange.more » The field-theoretic representation of the partition function is closely related to the equivalence of the sine-Gordon field theory with a classical gas. The thermodynamic behavior is extracted from C K -symmetric complex saddle points of the effective field theory at tree level. In the cases of nonrelativistic fermions and classical particles, we find complex saddle point solutions but no first-order transitions, and neither model has a ground state at tree level. The relativistic and static fermions show a liquid-gas transition at tree level in the effective field theory. The liquid-gas transition, when it occurs, manifests as a first-order line at low temperature and high density, terminated by a critical end point. The mass matrix controlling the behavior of correlation functions is obtained from fluctuations around the saddle points. Due to the C K symmetry of the models, the eigenvalues of the mass matrix are not always real but can be complex. This then leads to the existence of disorder lines, which mark the boundaries where the eigenvalues go from purely real to complex. The regions where the mass matrix eigenvalues are complex are associated with the critical line. In the case of static fermions, a powerful duality between particles and holes allows for the analytic determination of both the critical line and the disorder lines. Depending on the values of the parameters, either zero, one, or two disorder lines are found. Our numerical results for relativistic fermions give a very similar picture.« less

Liquid-gas phase transitions and C K symmetry in quantum field theories

DOE PAGES

Nishimura, Hiromichi; Ogilvie, Michael C.; Pangeni, Kamal

2017-04-04

A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory is derived. The effective field theory has a sign problem at finite density. Although finite density explicitly breaks charge conjugation C , there remains a symmetry under C K , where K is complex conjugation. Here, we consider four models: relativistic fermions, nonrelativistic fermions, static fermions and classical particles. The interactions are via an attractive potential due to scalar field exchange and a repulsive potential due to massive vector exchange.more » The field-theoretic representation of the partition function is closely related to the equivalence of the sine-Gordon field theory with a classical gas. The thermodynamic behavior is extracted from C K -symmetric complex saddle points of the effective field theory at tree level. In the cases of nonrelativistic fermions and classical particles, we find complex saddle point solutions but no first-order transitions, and neither model has a ground state at tree level. The relativistic and static fermions show a liquid-gas transition at tree level in the effective field theory. The liquid-gas transition, when it occurs, manifests as a first-order line at low temperature and high density, terminated by a critical end point. The mass matrix controlling the behavior of correlation functions is obtained from fluctuations around the saddle points. Due to the C K symmetry of the models, the eigenvalues of the mass matrix are not always real but can be complex. This then leads to the existence of disorder lines, which mark the boundaries where the eigenvalues go from purely real to complex. The regions where the mass matrix eigenvalues are complex are associated with the critical line. In the case of static fermions, a powerful duality between particles and holes allows for the analytic determination of both the critical line and the disorder lines. Depending on the values of the parameters, either zero, one, or two disorder lines are found. Our numerical results for relativistic fermions give a very similar picture.« less

Complexity Thinking and Methodology: The Potential of "Complex Case Study" for Educational Research

ERIC Educational Resources Information Center

Hetherington, Lindsay

2013-01-01

Complexity theories have in common perspectives that challenge linear methodologies and views of causality. In educational research, relatively little has been written explicitly exploring their implications for educational research methodology in general and case study in particular. In this paper, I offer a rationale for case study as a research…

A parametric model for the changes in the complex valued conductivity of a lung during tidal breathing

NASA Astrophysics Data System (ADS)

Nordebo, Sven; Dalarsson, Mariana; Khodadad, Davood; Müller, Beat; Waldmann, Andreas D.; Becher, Tobias; Frerichs, Inez; Sophocleous, Louiza; Sjöberg, Daniel; Seifnaraghi, Nima; Bayford, Richard

2018-05-01

Classical homogenization theory based on the Hashin–Shtrikman coated ellipsoids is used to model the changes in the complex valued conductivity (or admittivity) of a lung during tidal breathing. Here, the lung is modeled as a two-phase composite material where the alveolar air-filling corresponds to the inclusion phase. The theory predicts a linear relationship between the real and the imaginary parts of the change in the complex valued conductivity of a lung during tidal breathing, and where the loss cotangent of the change is approximately the same as of the effective background conductivity and hence easy to estimate. The theory is illustrated with numerical examples based on realistic parameter values and frequency ranges used with electrical impedance tomography (EIT). The theory may be potentially useful for imaging and clinical evaluations in connection with lung EIT for respiratory management and control.

Therapeutic Jurisprudence in Health Research: Enlisting Legal Theory as a Methodological Guide in an Interdisciplinary Case Study of Mental Health and Criminal Law.

PubMed

Ferrazzi, Priscilla; Krupa, Terry

2015-09-01

Studies that seek to understand and improve health care systems benefit from qualitative methods that employ theory to add depth, complexity, and context to analysis. Theories used in health research typically emerge from social science, but these can be inadequate for studying complex health systems. Mental health rehabilitation programs for criminal courts are complicated by their integration within the criminal justice system and by their dual health-and-justice objectives. In a qualitative multiple case study exploring the potential for these mental health court programs in Arctic communities, we assess whether a legal theory, known as therapeutic jurisprudence, functions as a useful methodological theory. Therapeutic jurisprudence, recruited across discipline boundaries, succeeds in guiding our qualitative inquiry at the complex intersection of mental health care and criminal law by providing a framework foundation for directing the study's research questions and the related propositions that focus our analysis. © The Author(s) 2014.

Fluid dynamic instabilities: theory and application to pattern forming in complex media

PubMed Central

Brun, P.-T.

2017-01-01

In this review article, we exemplify the use of stability analysis tools to rationalize pattern formation in complex media. Specifically, we focus on fluid flows, and show how the destabilization of their interface sets the blueprint of the patterns they eventually form. We review the potential use and limitations of the theoretical methods at the end, in terms of their applications to practical settings, e.g. as guidelines to design and fabricate structures while harnessing instabilities. This article is part of the themed issue ‘Patterning through instabilities in complex media: theory and applications’. PMID:28373378

Theoretical studies for the rates and kinetic isotope effects of the excited-state double proton transfer in the 1:1 7-azaindole:H2O complex using variational transition state theory including multidimensional tunneling.

PubMed

Duong, My Phu Thi; Kim, Yongho

2010-03-18

Variational transition state theory calculations including multidimensional tunneling (VTST/MT) for excited-state tautomerization in the 1:1 7-azaindole:H(2)O complex were performed. Electronic structures and energies for reactant, product, transition state, and potential energy curves along the reaction coordinate were computed at the CASSCF(10,9)/6-31G(d,p) level of theory. The potential energies were corrected by second-order multireference perturbation theory to take the dynamic electron correlation into consideration. The final potential energy curves along the reaction coordinate were generated at the MRPT2//CASSCF(10,9)/6-31G(d,p) level. Two protons in the excited-state tautomerization are transferred concertedly, albeit asynchronously. The position of the variational transition state is very different from the conventional transition state, and is highly dependent on isotopic substitution. Rate constants were calculated using VTST/MT, and were on the order of 10(-6) s(-1) at room temperature. The HH/DD kinetic isotope effects are consistent with experimental observations; consideration of both tunneling and variational effects was essential to predict the experimental values correctly.

Managing the integration and harmonization of national airspace for unmanned and manned systems

NASA Astrophysics Data System (ADS)

Mumm, Hans

This dissertation examines the leadership challenge created by the requirement to integrate unmanned aerial vehicles (UAVs) into the national airspace system (NAS). The lack of UAV-related federal rules and regulations is a primary factor prolonging this integration. This effort focuses primarily on the leadership portion of the solution and not the technological requirements. The research explores an adaptation of the complexity theory that offers a potential leadership framework for the government, industry, and academia to use for achieving the full integration of UAVs into the NAS. Due to the large number of stakeholders and the multitude of interrelated issues, a complexity-theory-leadership methodology was created and examined as a potential way to help the FAA accelerate their rule-making efforts. This dissertation focuses on United States UAV issues. The United States is one of the leaders in the unmanned systems arena, to include the first significant use of recoverable autonomous weaponized systems in combat. Issues such as airspace, airworthiness, social issues, privacy issues, regulations, and the lack of policies, procedures, or governance are universal for all countries that are active in this technology area. This qualitative dissertation makes use of the grounded theory methodology as it combines a literature review and research along with interviews with subject matter experts, and information gained from attending UAV related gatherings/discussions. The investigation uncovered significant FAA process impediments as well as some possible break through concepts that could work well with the complexity-theory-leadership methodology. Keywords: Complexity theory, leadership, change management, UAV, unmanned aerial vehicle, National Airspace, NAS, FAA, Federal Aviation Administration.

Relational Frame Theory and Industrial/Organizational Psychology

ERIC Educational Resources Information Center

Stewart, Ian; Barnes-Holmes, Dermot; Barnes-Holmes, Yvonne; Bond, Frank W.; Hayes, Steven C.

2006-01-01

The current paper argues that a Relational Frame Theory account of complex human behavior including an analysis of relational frames, relational networks, rules and the concept of self can provide a potentially powerful new perspective on phenomena in the applied science of industrial/organizational (I/O) psychology. In this article, we first…

A multi-species exchange model for fully fluctuating polymer field theory simulations.

PubMed

Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

2014-11-07

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

Inhabiting the sexual landscape: toward an interpretive theory of the development of sexual orientation and identity.

PubMed

Gordon, Liahna E; Silva, Tony J

2015-01-01

Building on Paula Rust's (1996) concept of a sexual landscape, we propose an interpretive theory of the development of both sexual orientation and sexual identity. We seek to reconcile human agency with active and shifting influences in social context and to recognize the inherent complexity of environmental factors while acknowledging the role that biological potential plays. We ground our model in the insights of three compatible and related theoretical perspectives: social constructionism, symbolic interactionism, and scripting theory. Within this framework, we explain how sexual orientation and sexual identities develop and potentially change.

Theory of slightly fluctuating ratchets

NASA Astrophysics Data System (ADS)

Rozenbaum, V. M.; Shapochkina, I. V.; Lin, S. H.; Trakhtenberg, L. I.

2017-04-01

We consider a Brownian particle moving in a slightly fluctuating potential. Using the perturbation theory on small potential fluctuations, we derive a general analytical expression for the average particle velocity valid for both flashing and rocking ratchets with arbitrary, stochastic or deterministic, time dependence of potential energy fluctuations. The result is determined by the Green's function for diffusion in the time-independent part of the potential and by the features of correlations in the fluctuating part of the potential. The generality of the result allows describing complex ratchet systems with competing characteristic times; these systems are exemplified by the model of a Brownian photomotor with relaxation processes of finite duration.

Complex adaptive systems and game theory: An unlikely union

USGS Publications Warehouse

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.

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

PubMed

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.

Multicritical points of the O(N) scalar theory in 2 < d < 4 for large N

NASA Astrophysics Data System (ADS)

Katsis, A.; Tetradis, N.

2018-05-01

We solve analytically the renormalization-group equation for the potential of the O (N)-symmetric scalar theory in the large-N limit and in dimensions 2 < d < 4, in order to look for nonperturbative fixed points that were found numerically in a recent study. We find new real solutions with singularities in the higher derivatives of the potential at its minimum, and complex solutions with branch cuts along the negative real axis.

Multiscale tomography of buried magnetic structures: its use in the localization and characterization of archaeological structures

NASA Astrophysics Data System (ADS)

Saracco, Ginette; Moreau, Frédérique; Mathé, Pierre-Etienne; Hermitte, Daniel; Michel, Jean-Marie

2007-10-01

We have previously developed a method for characterizing and localizing `homogeneous' buried sources, from the measure of potential anomalies at a fixed height above ground (magnetic, electric and gravity). This method is based on potential theory and uses the properties of the Poisson kernel (real by definition) and the continuous wavelet theory. Here, we relax the assumption on sources and introduce a method that we call the `multiscale tomography'. Our approach is based on the harmonic extension of the observed magnetic field to produce a complex source by use of a complex Poisson kernel solution of the Laplace equation for complex potential field. A phase and modulus are defined. We show that the phase provides additional information on the total magnetic inclination and the structure of sources, while the modulus allows us to characterize its spatial location, depth and `effective degree'. This method is compared to the `complex dipolar tomography', extension of the Patella method that we previously developed. We applied both methods and a classical electrical resistivity tomography to detect and localize buried archaeological structures like antique ovens from magnetic measurements on the Fox-Amphoux site (France). The estimates are then compared with the results of excavations.

Simple Emergent Power Spectra from Complex Inflationary Physics

NASA Astrophysics Data System (ADS)

Dias, Mafalda; Frazer, Jonathan; Marsh, M. C. David

2016-09-01

We construct ensembles of random scalar potentials for Nf-interacting scalar fields using nonequilibrium random matrix theory, and use these to study the generation of observables during small-field inflation. For Nf=O (few ), these heavily featured scalar potentials give rise to power spectra that are highly nonlinear, at odds with observations. For Nf≫1 , the superhorizon evolution of the perturbations is generically substantial, yet the power spectra simplify considerably and become more predictive, with most realizations being well approximated by a linear power spectrum. This provides proof of principle that complex inflationary physics can give rise to simple emergent power spectra. We explain how these results can be understood in terms of large Nf universality of random matrix theory.

Simple Emergent Power Spectra from Complex Inflationary Physics.

PubMed

Dias, Mafalda; Frazer, Jonathan; Marsh, M C David

2016-09-30

We construct ensembles of random scalar potentials for N_{f}-interacting scalar fields using nonequilibrium random matrix theory, and use these to study the generation of observables during small-field inflation. For N_{f}=O(few), these heavily featured scalar potentials give rise to power spectra that are highly nonlinear, at odds with observations. For N_{f}≫1, the superhorizon evolution of the perturbations is generically substantial, yet the power spectra simplify considerably and become more predictive, with most realizations being well approximated by a linear power spectrum. This provides proof of principle that complex inflationary physics can give rise to simple emergent power spectra. We explain how these results can be understood in terms of large N_{f} universality of random matrix theory.

Aging and the complexity of cardiovascular dynamics

NASA Technical Reports Server (NTRS)

Kaplan, D. T.; Furman, M. I.; Pincus, S. M.; Ryan, S. M.; Lipsitz, L. A.; Goldberger, A. L.

1991-01-01

Biomedical signals often vary in a complex and irregular manner. Analysis of variability in such signals generally does not address directly their complexity, and so may miss potentially useful information. We analyze the complexity of heart rate and beat-to-beat blood pressure using two methods motivated by nonlinear dynamics (chaos theory). A comparison of a group of healthy elderly subjects with healthy young adults indicates that the complexity of cardiovascular dynamics is reduced with aging. This suggests that complexity of variability may be a useful physiological marker.

A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion.

PubMed

Cukras, Janusz; Kauczor, Joanna; Norman, Patrick; Rizzo, Antonio; Rikken, Geert L J A; Coriani, Sonia

2016-05-21

A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartree-Fock and time-dependent density functional theory. Magneto-chiral dichroism and magneto-chiral birefringence spectra in the (resonant) frequency region below the first ionization threshold of R-methyloxirane and l-alanine are presented and compared with the corresponding results obtained for both the electronic circular dichroism and the magnetic circular dichroism. The additional information content yielded by the magneto-chiral phenomena, as well as their potential experimental detectability for the selected species, is discussed.

DFT and TD-DFT computation of charge transfer complex between o-phenylenediamine and 3,5-dinitrosalicylic acid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Afroz, Ziya; Zulkarnain,; Ahmad, Afaq, E-mail: afaqahmad3@gmail.com

2016-05-23

DFT and TD-DFT studies of o-phenylenediamine (PDA), 3,5-dinitrosalicylic acid (DNSA) and their charge transfer complex have been carried out at B3LYP/6-311G(d,p) level of theory. Molecular geometry and various other molecular properties like natural atomic charges, ionization potential, electron affinity, band gap, natural bond orbital (NBO) and frontier molecular analysis have been presented at same level of theory. Frontier molecular orbital and natural bond orbital analysis show the charge delocalization from PDA to DNSA.

Scalets, wavelets and (complex) turning point quantization

NASA Astrophysics Data System (ADS)

Handy, C. R.; Brooks, H. A.

2001-05-01

Despite the many successes of wavelet analysis in image and signal processing, the incorporation of continuous wavelet transform theory within quantum mechanics has lacked a compelling, first principles, motivating analytical framework, until now. For arbitrary one-dimensional rational fraction Hamiltonians, we develop a simple, unified formalism, which clearly underscores the complementary, and mutually interdependent, role played by moment quantization theory (i.e. via scalets, as defined herein) and wavelets. This analysis involves no approximation of the Hamiltonian within the (equivalent) wavelet space, and emphasizes the importance of (complex) multiple turning point contributions in the quantization process. We apply the method to three illustrative examples. These include the (double-well) quartic anharmonic oscillator potential problem, V(x) = Z2x2 + gx4, the quartic potential, V(x) = x4, and the very interesting and significant non-Hermitian potential V(x) = -(ix)3, recently studied by Bender and Boettcher.

Selection theory of free dendritic growth in a potential flow.

PubMed

von Kurnatowski, Martin; Grillenbeck, Thomas; Kassner, Klaus

2013-04-01

The Kruskal-Segur approach to selection theory in diffusion-limited or Laplacian growth is extended via combination with the Zauderer decomposition scheme. This way nonlinear bulk equations become tractable. To demonstrate the method, we apply it to two-dimensional crystal growth in a potential flow. We omit the simplifying approximations used in a preliminary calculation for the same system [Fischaleck, Kassner, Europhys. Lett. 81, 54004 (2008)], thus exhibiting the capability of the method to extend mathematical rigor to more complex problems than hitherto accessible.

Influence of electric field on interwell tunneling rate in quasi two dimensional organic quantum wells

NASA Astrophysics Data System (ADS)

Donovan, K. J.; Elliott, J. E.; Jeong, I. S.; Scott, K.; Wilson, E. G.

2000-11-01

The tunneling rate of photocreated charge carriers between layers in Langmuir-Blodgett multilayer structures is measured indirectly using the novel technique of bimolecular recombination quenching. The tunneling rate is demonstrated to be dependent upon the applied electrostatic potential difference between the layers. This dependence is explored in light of the Marcus theory of charge transfer. That theory was developed to describe redox reactions where the driving force is supplied by a chemical potential difference between two chemically different parts of a more complex system. In the current work the electrostatic potential replaces the chemical potential as the driving potential. The field dependence of the exciton dissociation probability is also determined.

Universal calculational recipe for solvent-mediated potential: based on a combination of integral equation theory and density functional theory

NASA Astrophysics Data System (ADS)

Zhou, Shiqi

2004-07-01

A universal formalism, which enables calculation of solvent-mediated potential (SMP) between two equal or non-equal solute particles with any shape immersed in solvent reservior consisting of atomic particle and/or polymer chain or their mixture, is proposed by importing a density functional theory externally into OZ equation systems. Only if size asymmetry of the solvent bath components is moderate, the present formalism can calculate the SMP in any complex fluids at the present development stage of statistical mechanics, and therefore avoids all of limitations of previous approaches for SMP. Preliminary calculation indicates the reliability of the present formalism.

Network Theory: A Primer and Questions for Air Transportation Systems Applications

NASA Technical Reports Server (NTRS)

Holmes, Bruce J.

2004-01-01

A new understanding (with potential applications to air transportation systems) has emerged in the past five years in the scientific field of networks. This development emerges in large part because we now have a new laboratory for developing theories about complex networks: The Internet. The premise of this new understanding is that most complex networks of interest, both of nature and of human contrivance, exhibit a fundamentally different behavior than thought for over two hundred years under classical graph theory. Classical theory held that networks exhibited random behavior, characterized by normal, (e.g., Gaussian or Poisson) degree distributions of the connectivity between nodes by links. The new understanding turns this idea on its head: networks of interest exhibit scale-free (or small world) degree distributions of connectivity, characterized by power law distributions. The implications of scale-free behavior for air transportation systems include the potential that some behaviors of complex system architectures might be analyzed through relatively simple approximations of local elements of the system. For air transportation applications, this presentation proposes a framework for constructing topologies (architectures) that represent the relationships between mobility, flight operations, aircraft requirements, and airspace capacity, and the related externalities in airspace procedures and architectures. The proposed architectures or topologies may serve as a framework for posing comparative and combinative analyses of performance, cost, security, environmental, and related metrics.

Density functional theory study of defects in unalloyed δ-Pu

DOE PAGES

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

2017-03-19

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Density functional theory study of defects in unalloyed δ-Pu

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Theory testing in prehistoric North America: fruits of one of the world's great archeological natural laboratories.

PubMed

Bingham, Paul M; Souza, Joanne

2013-01-01

This paper has several interconnected goals. First and most generally, we will review the project represented by the papers in this dedicated issue and the SAA Symposium (2012) on Social Complexity and the Bow. This project centers on the ever-stronger and broader theory testing now becoming feasible in archeology and anthropology, in this case exploiting the unique natural laboratory represented by what we refer to as the North American Neolithic transitions. Second, we will strive to synopsize the papers in this issue as opportunities to falsify two general theories of the cause of increases in social complexity associated with the North American Neolithic: warfare and social coercion theories.(1) We argue that, though much work remains to be done, the current evidence supports one of the central predictions of both these theories, that the local arrival of elite bow technology was a central driver of local transitions to increased social complexity. This conclusion, if ultimately verified, has profound implications for the possibility of general theories of history. Third, we will argue that several important details of this evidence falsify warfare theory and support (fail to falsify) social coercion theory (the authors' favored perspective). Moreover, several potential falsifications of social coercion theory are amenable to alternative interpretations, leading to new falsifiable predictions. Finally, we discuss how interactions with our colleagues in this project produced new insights into several details of the predictions of social coercion theory, improving our interpretative capacity. Copyright © 2013 Wiley Periodicals, Inc.

Symbolic Competence in Multilingual Interactions in a University Setting: A Complexity Analysis

ERIC Educational Resources Information Center

Gu, Michelle

2017-01-01

This paper, drawing on the notion of symbolic competence and insights from complexity theory, investigates the multilingual practices of university students in group discussions. The data analysis reveals that the protagonists' language uses index the various ways in which their rehearsal of potential identities, language ideologies, histories,…

Quantitative Research Methods in Chaos and Complexity: From Probability to Post Hoc Regression Analyses

ERIC Educational Resources Information Center

Gilstrap, Donald L.

2013-01-01

In addition to qualitative methods presented in chaos and complexity theories in educational research, this article addresses quantitative methods that may show potential for future research studies. Although much in the social and behavioral sciences literature has focused on computer simulations, this article explores current chaos and…

Intelligence and Complexity of the Averaged Evoked Potential: An Attentional Theory.

ERIC Educational Resources Information Center

Bates, Tim; And Others

1995-01-01

A study measuring average evoked potentials in 21 college students finds that intelligence test scores correlate significantly with the difference between string length in attended and nonattended conditions, a finding that suggests that previous inconsistencies in reporting string length-intelligence correlations may have resulted from confound…

Higher dimensional curved domain walls on Kähler surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akbar, Fiki T., E-mail: ftakbar@fi.itb.ac.id; Gunara, Bobby E., E-mail: bobby@fi.itb.ac.id; Radjabaycolle, Flinn C.

In this paper we study some aspects of curved BPS-like domain walls in higher dimensional gravity theory coupled to scalars where the scalars span a complex Kähler surface with scalar potential turned on. Assuming that a fake superpotential has a special form which depends on Kähler potential and a holomorphic function, we prove that BPS-like equations have a local unique solution. Then, we analyze the vacuum structure of the theory including their stability using dynamical system and their existence in ultraviolet-infrared regions using renormalization group flow.

Progress on Complex Langevin simulations of a finite density matrix model for QCD

NASA Astrophysics Data System (ADS)

Bloch, Jacques; Glesaaen, Jonas; Verbaarschot, Jacobus; Zafeiropoulos, Savvas

2018-03-01

We study the Stephanov model, which is an RMT model for QCD at finite density, using the Complex Langevin algorithm. Naive implementation of the algorithm shows convergence towards the phase quenched or quenched theory rather than to intended theory with dynamical quarks. A detailed analysis of this issue and a potential resolution of the failure of this algorithm are discussed. We study the effect of gauge cooling on the Dirac eigenvalue distribution and time evolution of the norm for various cooling norms, which were specifically designed to remove the pathologies of the complex Langevin evolution. The cooling is further supplemented with a shifted representation for the random matrices. Unfortunately, none of these modifications generate a substantial improvement on the complex Langevin evolution and the final results still do not agree with the analytical predictions.

A theoretical study on the electronic structures and equilibrium constants evaluation of Deferasirox iron complexes.

PubMed

Salehi, Samie; Saljooghi, Amir Shokooh; Izadyar, Mohammad

2016-10-01

Elemental iron is essential for cellular growth and homeostasis but it is potentially toxic to the cells and tissues. Excess iron can contribute in tumor initiation and tumor growth. Obviously, in iron overload issues using an iron chelator in order to reduce iron concentration seems to be vital. This study presents the density functional theory calculations of the electronic structure and equilibrium constant for iron-deferasirox (Fe-DFX) complexes in the gas phase, water and DMSO. A comprehensive study was performed to investigate the Deferasirox-iron complexes in chelation therapy. Calculation was performed in CAMB3LYP/6-31G(d,p) to get the optimized structures for iron complexes in high and low spin states. Natural bond orbital and quantum theory of atoms in molecules analyses was carried out with B3LYP/6-311G(d,p) to understand the nature of complex bond character and electronic transition in complexes. Electrostatic potential effects on the complexes were evaluated using the CHelpG calculations. The results indicated that higher affinity for Fe(III) is not strictly a function of bond length but also the degree of Fe-X (X=O,N) covalent bonding. Based on the quantum reactivity parameters which have been investigated here, it is possible reasonable design of the new chelators to improve the chelator abilities. Copyright © 2016 Elsevier Ltd. All rights reserved.

Unconventional Superconductivity in Luttinger Semimetals: Theory of Complex Tensor Order and the Emergence of the Uniaxial Nematic State

NASA Astrophysics Data System (ADS)

Boettcher, Igor; Herbut, Igor F.

2018-02-01

We investigate unconventional superconductivity in three-dimensional electronic systems with the chemical potential close to a quadratic band touching point in the band dispersion. Short-range interactions can lead to d -wave superconductivity, described by a complex tensor order parameter. We elucidate the general structure of the corresponding Ginzburg-Landau free energy and apply these concepts to the case of an isotropic band touching point. For a vanishing chemical potential, the ground state of the system is given by the superconductor analogue of the uniaxial nematic state, which features line nodes in the excitation spectrum of quasiparticles. In contrast to the theory of real tensor order in liquid crystals, however, the ground state is selected here by the sextic terms in the free energy. At a finite chemical potential, the nematic state has an additional instability at weak coupling and low temperatures. In particular, the one-loop coefficients in the free energy indicate that at weak coupling genuinely complex orders, which break time-reversal symmetry, are energetically favored. We relate our analysis to recent measurements in the half-Heusler compound YPtBi and discuss the role of cubic crystal symmetry.

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

PubMed

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.

Research directions in large scale systems and decentralized control

NASA Technical Reports Server (NTRS)

Tenney, R. R.

1980-01-01

Control theory provides a well established framework for dealing with automatic decision problems and a set of techniques for automatic decision making which exploit special structure, but it does not deal well with complexity. The potential exists for combining control theoretic and knowledge based concepts into a unified approach. The elements of control theory are diagrammed, including modern control and large scale systems.

Unexpected Results are Usually Wrong, but Often Interesting

NASA Astrophysics Data System (ADS)

Huber, M.

2014-12-01

In climate modeling, an unexpected result is usually wrong, arising from some sort of mistake. Despite the fact that we all bemoan uncertainty in climate, the field is underlain by a robust, successful body of theory and any properly conducted modeling experiment is posed and conducted within that context. Consequently, if results from a complex climate model disagree with theory or from expectations from simpler models, much skepticism is in order. But, this exposes the fundamental tension of using complex, sophisticated models. If simple models and theory were perfect there would be no reason for complex models--the entire point of sophisticated models is to see if unexpected phenomena arise as emergent properties of the system. In this talk, I will step through some paleoclimate examples, drawn from my own work, of unexpected results that emerge from complex climate models arising from mistakes of two kinds. The first kind of mistake, is what I call a 'smart mistake'; it is an intentional incorporation of assumptions, boundary conditions, or physics that is in violation of theoretical or observational constraints. The second mistake, a 'dumb mistake', is just that, an unintentional violation. Analysis of such mistaken simulations provides some potentially novel and certainly interesting insights into what is possible and right in paleoclimate modeling by forcing the reexamination of well-held assumptions and theories.

Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

NASA Astrophysics Data System (ADS)

Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

2018-04-01

In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

What theory, for whom and in which context? Reflections on the application of theory in the development and evaluation of complex population health interventions.

PubMed

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 their contexts, and better understand the systems into which change is being introduced.

Plurilingualism as a Catalyst for Creativity in Superdiverse Societies: A Systemic Analysis.

PubMed

Piccardo, Enrica

2017-01-01

Post-industrial societies are characterized by a high degree of mobility which manifests itself through waves of migration and affects all knowledge domains and all aspects of both individual and collective lives. This situation presents challenges under the pressure of a powerfully uniformizing globalization. However, the exponential increase of diversity linked to intensified mobility is also conducive to social transformations since, when the numerous languages and cultures of the migrants encounter the languages and cultures of the host countries, they act as catalyzers of change. This article considers such social transformation in the light of the concept of plurilingualism as distinct from multilingualism, explaining the advantages of the former over the latter in such contexts, and analyzes possible synergies between plurilingualism and creativity through the lens of complexity theories and the theory of affordances, with the related concepts of 'affordance spaces' and landscape of affordances. After a brief introduction of the main tenets of complexity theories and affordances, the article builds on three complementary models of creativity, using complexity theories as a framework and discusses the specific characteristics and potential of plurilingualism by explaining how it can transform diversity from an obstacle into an opportunity, a possibility for action. The triadic relationship between creativity, plurilingualism, and complexity is considered. As a result, the article suggests that plurilingualism can create conditions conducive to creativity thanks to its multiple and flexible nature that values all forms of cross-fertilization and the uniqueness of the resulting individual trajectories. Without claiming any causal relationship between plurilingualism and creativity, the paper explains the reasons why it is crucial to nurture and foster plurilingualism in order to provide favorable conditions for creativity and change. The article explains the characteristics and implications of plurilanguaging, and the potential for individuals to embrace a holistic, complex view of languages and cultures and to experience empowerment in the process of perceiving and exploring linguistic and cultural diversity, hybridity and interconnections, thus discovering and liberating their full creative repertoire.

Plurilingualism as a Catalyst for Creativity in Superdiverse Societies: A Systemic Analysis

PubMed Central

Piccardo, Enrica

2017-01-01

Post-industrial societies are characterized by a high degree of mobility which manifests itself through waves of migration and affects all knowledge domains and all aspects of both individual and collective lives. This situation presents challenges under the pressure of a powerfully uniformizing globalization. However, the exponential increase of diversity linked to intensified mobility is also conducive to social transformations since, when the numerous languages and cultures of the migrants encounter the languages and cultures of the host countries, they act as catalyzers of change. This article considers such social transformation in the light of the concept of plurilingualism as distinct from multilingualism, explaining the advantages of the former over the latter in such contexts, and analyzes possible synergies between plurilingualism and creativity through the lens of complexity theories and the theory of affordances, with the related concepts of ‘affordance spaces’ and landscape of affordances. After a brief introduction of the main tenets of complexity theories and affordances, the article builds on three complementary models of creativity, using complexity theories as a framework and discusses the specific characteristics and potential of plurilingualism by explaining how it can transform diversity from an obstacle into an opportunity, a possibility for action. The triadic relationship between creativity, plurilingualism, and complexity is considered. As a result, the article suggests that plurilingualism can create conditions conducive to creativity thanks to its multiple and flexible nature that values all forms of cross-fertilization and the uniqueness of the resulting individual trajectories. Without claiming any causal relationship between plurilingualism and creativity, the paper explains the reasons why it is crucial to nurture and foster plurilingualism in order to provide favorable conditions for creativity and change. The article explains the characteristics and implications of plurilanguaging, and the potential for individuals to embrace a holistic, complex view of languages and cultures and to experience empowerment in the process of perceiving and exploring linguistic and cultural diversity, hybridity and interconnections, thus discovering and liberating their full creative repertoire. PMID:29312046

Phase structure of completely asymptotically free SU(Nc) models with quarks and scalar quarks

NASA Astrophysics Data System (ADS)

Hansen, F. F.; Janowski, T.; Langæble, K.; Mann, R. B.; Sannino, F.; Steele, T. G.; Wang, Z. W.

2018-03-01

We determine the phase diagram of completely asymptotically free SU (Nc) gauge theories featuring Ns complex scalars and Nf Dirac quarks transforming according to the fundamental representation of the gauge group. The analysis is performed at the maximum known order in perturbation theory. We unveil a very rich dynamics and associated phase structure. Intriguingly, we discover that the completely asymptotically free conditions guarantee that the infrared dynamics displays long-distance conformality, and in a regime when perturbation theory is applicable. We conclude our analysis by determining the quantum corrected potential of the model and summarizing the possible patterns of radiative symmetry breaking. These models are of potential phenomenological interest as either elementary or composite ultraviolet finite extensions of the standard model.

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE PAGES

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William; ...

2017-06-21

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Improving the first hyperpolarizability of anthracene through interaction with HX molecules (Xdbnd F, Cl, Br): A theoretical study

NASA Astrophysics Data System (ADS)

Abdolmaleki, Ahmad; Dadsetani, Mehrdad; Zabardasti, Abedin

2018-05-01

The variations in nonlinear optical activity (NLO) of anthracene (C14H10) was investigated via intermolecular interactions between C14H10 and HX molecules (Xdbnd F, Cl and Br) using B3LYP-D3 method at 6-311++G(d,p) basis set. The stabilization of those complexes was investigated via vibrational analysis, quantum theory of atoms in molecules, molecular electrostatic potential, natural bond orbitals and symmetry-adapted perturbation theory (SAPT) analysis. Furthermore, the optical spectra and the first hyperpolarizabilities of C14H10⋯HX complexes were computed. The adsorption of hydrogen halide through C14H10⋯HX complex formation, didn't change much the linear optical activities of C14H10 molecule, but the magnitude of the first hyperpolarizability of the C14H10⋯HX complexes to be as much as that of urea.

Progress on Complex Langevin simulations of a finite density matrix model for QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bloch, Jacques; Glesaan, Jonas; Verbaarschot, Jacobus

We study the Stephanov model, which is an RMT model for QCD at finite density, using the Complex Langevin algorithm. Naive implementation of the algorithm shows convergence towards the phase quenched or quenched theory rather than to intended theory with dynamical quarks. A detailed analysis of this issue and a potential resolution of the failure of this algorithm are discussed. We study the effect of gauge cooling on the Dirac eigenvalue distribution and time evolution of the norm for various cooling norms, which were specifically designed to remove the pathologies of the complex Langevin evolution. The cooling is further supplementedmore » with a shifted representation for the random matrices. Unfortunately, none of these modifications generate a substantial improvement on the complex Langevin evolution and the final results still do not agree with the analytical predictions.« less

Fully unsteady subsonic and supersonic potential aerodynamics for complex aircraft configurations for flutter applications

NASA Technical Reports Server (NTRS)

Tseng, K.; Morino, L.

1975-01-01

A general theory for study, oscillatory or fully unsteady potential compressible aerodynamics around complex configurations is presented. Using the finite-element method to discretize the space problem, one obtains a set of differential-delay equations in time relating the potential to its normal derivative which is expressed in terms of the generalized coordinates of the structure. For oscillatory flow, the motion consists of sinusoidal oscillations around a steady, subsonic or supersonic flow. For fully unsteady flow, the motion is assumed to consist of constant subsonic or supersonic speed for time t or = 0 and of small perturbations around the steady state for time t 0.

Massively parallel GPU-accelerated minimization of classical density functional theory

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Roth, Roland

2017-08-01

In this paper, we discuss the ability to numerically minimize the grand potential of hard disks in two-dimensional and of hard spheres in three-dimensional space within the framework of classical density functional and fundamental measure theory on modern graphics cards. Our main finding is that a massively parallel minimization leads to an enormous performance gain in comparison to standard sequential minimization schemes. Furthermore, the results indicate that in complex multi-dimensional situations, a heavy parallel minimization of the grand potential seems to be mandatory in order to reach a reasonable balance between accuracy and computational cost.

Electron-induced scattering dynamics of Boron, Aluminium and Gallium trihalides in the intermediate energy domain

NASA Astrophysics Data System (ADS)

Verma, Pankaj; Alam, Mohammad Jane; Ahmad, Shabbir; Antony, Bobby

2018-05-01

This article is focused on the calculation of electron-induced ionisation and total scattering cross sections by Boron, Aluminium and Gallium trihalide molecules in the intermediate energy domain. The computational formalism, spherical complex optical potential has been employed for the study of these two scattering cross sections. The ionisation cross section has been derived from the inelastic cross section using a semi-empirical method called complex scattering potential-ionisation contribution (CSP-ic) method. We have also calculated the ionisation cross section using the BEB theory with Hartree-Fock and density functional theory (DFT- ωB97XD) orbitals so that a comparison can be made with the cross sections predicted by CSP-ic method. For this theoretical study, we have also calculated polarisability and bond length of some targets which were not found in literature using DFT/B3LYP in Gaussian 09 software.

DFT/TDDFT investigation on the photophysical properties of a series of phosphorescent cyclometalated complexes based on the benchmark complex FIrpic

NASA Astrophysics Data System (ADS)

Han, Deming; Gong, Ping; Lv, Shuhui; Zhao, Lihui; Zhao, Henan

2018-05-01

The photophysical properties of four Ir(III) complexes have been investigated by means of the density functional theory/time-dependent density functional theory (DFT/TDDFT). The effect of the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption and phosphorescent properties has been studied. The theoretical calculation shows that the lowest-lying singlet absorptions for complexes 1-4 are located at 387, 385, 418 and 386 nm, respectively. For 1-4, the phosphorescence at 465, 485, 494 and 478 nm is mainly attributed to the LUMO → HOMO and LUMO → HOMO-1 transition configurations characteristics. In addition, ionisation potential (IP), electron affinities (EAs) and reorganisation energy have been investigated to evaluate the charge transfer and balance properties between hole and electron. The balance of the reorganisation energies for complex 3 is better than others. The difference between hole transport and electron transport for complex 3 is the smallest among these complexes, which is beneficial to achieve the hole and electron transfer balance in emitting layer.

Charged Compact Boson Stars in a Theory of Massless Scalar Field

NASA Astrophysics Data System (ADS)

Kumar, Sanjeev

2018-05-01

In this work we present some new results obtained in a study of the phase diagram of charged compact boson stars in a theory involving a complex scalar field with a conical potential coupled to a U(1) gauge field and gravity. We obtain new bifurcation points in this model. We present a detailed discussion of the various regions of the phase diagram with respect to the bifurcation points. The theory is seen to contain rich physics in a particular domain of the phase diagram.

DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

NASA Astrophysics Data System (ADS)

El Mahdy, A. M.; Halim, Shimaa Abdel; Taha, H. O.

2018-05-01

Density functional theory (DFT) and time-dependent DFT calculations have been employed to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin -fullerene complexes in order to investigate the geometries, electronic structures, the density of states, non-linear optical properties (NLO), IR-vis spectra, molecular electrostatic potential contours, and electrophilicity. To calculate the excited states of the tetraphenyl porphyrin analogs, time-dependent density functional theory (TD-DFT) are used. Their UV-vis spectra were also obtained and a comparison with available experimental and theoretical results is included. The results reveal that the metal and the tertiary butyl groups of the dyes are electron donors, and the tetraphenylporphyrin rings are electron acceptors. The HOMOs of the dyes fall within the (TiO2)60 and Ti38O76 band gaps and support the issue of typical interfacial electron transfer reaction. The resulting potential drop of Mn-TPP-C60 increased by ca. 3.50% under the effect of the tertiary butyl groups. The increase in the potential drop indicates that the tertiary butyl complexes could be a better choice for the strong operation of the molecular rectifiers. The introduction of metal atom and tertiary butyl groups to the tetraphenyl porphyrin moiety leads to a stronger response to the external electric field and induces higher photo-to-current conversion efficiency. This also shifts the absorption in the dyes and makes them potential candidates for harvesting light in the entire visible and near IR region for photovoltaic applications.

Post-prior equivalence for transfer reactions with complex potentials

NASA Astrophysics Data System (ADS)

Lei, Jin; Moro, Antonio M.

2018-01-01

In this paper, we address the problem of the post-prior equivalence in the calculation of inclusive breakup and transfer cross sections. For that, we employ the model proposed by Ichimura et al. [Phys. Rev. C 32, 431 (1985), 10.1103/PhysRevC.32.431], conveniently generalized to include the part of the cross section corresponding the transfer to bound states. We pay particular attention to the case in which the unobserved particle is left in a bound state of the residual nucleus, in which case the theory prescribes the use of a complex potential, responsible for the spreading width of the populated single-particle states. We see that the introduction of this complex potential gives rise to an additional term in the prior cross-section formula, not present in the usual case of real binding potentials. The equivalence is numerically tested for the 58Ni(d ,p X ) reaction.

Interfacing theories of program with theories of evaluation for advancing evaluation practice: Reductionism, systems thinking, and pragmatic synthesis.

PubMed

Chen, Huey T

2016-12-01

Theories of program and theories of evaluation form the foundation of program evaluation theories. Theories of program reflect assumptions on how to conceptualize an intervention program for evaluation purposes, while theories of evaluation reflect assumptions on how to design useful evaluation. These two types of theories are related, but often discussed separately. This paper attempts to use three theoretical perspectives (reductionism, systems thinking, and pragmatic synthesis) to interface them and discuss the implications for evaluation practice. Reductionism proposes that an intervention program can be broken into crucial components for rigorous analyses; systems thinking view an intervention program as dynamic and complex, requiring a holistic examination. In spite of their contributions, reductionism and systems thinking represent the extreme ends of a theoretical spectrum; many real-world programs, however, may fall in the middle. Pragmatic synthesis is being developed to serve these moderate- complexity programs. These three theoretical perspectives have their own strengths and challenges. Knowledge on these three perspectives and their evaluation implications can provide a better guide for designing fruitful evaluations, improving the quality of evaluation practice, informing potential areas for developing cutting-edge evaluation approaches, and contributing to advancing program evaluation toward a mature applied science. Copyright © 2016 Elsevier Ltd. All rights reserved.

Bow shock formation in a complex plasma.

PubMed

Saitou, Y; Nakamura, Y; Kamimura, T; Ishihara, O

2012-02-10

A bow shock is observed in a two-dimensional supersonic flow of charged microparticles in a complex plasma. A thin conducting needle is used to make a potential barrier as an obstacle for the particle flow in the complex plasma. The flow is generated and the flow velocity is controlled by changing a tilt angle of the device under the gravitational force. A void, microparticle-free region, is formed around the potential barrier surrounding the obstacle. The flow is bent around the leading edge of the void and forms an arcuate structure when the flow is supersonic. The structure is characterized by the bow shock as confirmed by a polytropic hydrodynamic theory as well as numerical simulation.

Application of network methods for understanding evolutionary dynamics in discrete habitats.

PubMed

Greenbaum, Gili; Fefferman, Nina H

2017-06-01

In populations occupying discrete habitat patches, gene flow between habitat patches may form an intricate population structure. In such structures, the evolutionary dynamics resulting from interaction of gene-flow patterns with other evolutionary forces may be exceedingly complex. Several models describing gene flow between discrete habitat patches have been presented in the population-genetics literature; however, these models have usually addressed relatively simple settings of habitable patches and have stopped short of providing general methodologies for addressing nontrivial gene-flow patterns. In the last decades, network theory - a branch of discrete mathematics concerned with complex interactions between discrete elements - has been applied to address several problems in population genetics by modelling gene flow between habitat patches using networks. Here, we present the idea and concepts of modelling complex gene flows in discrete habitats using networks. Our goal is to raise awareness to existing network theory applications in molecular ecology studies, as well as to outline the current and potential contribution of network methods to the understanding of evolutionary dynamics in discrete habitats. We review the main branches of network theory that have been, or that we believe potentially could be, applied to population genetics and molecular ecology research. We address applications to theoretical modelling and to empirical population-genetic studies, and we highlight future directions for extending the integration of network science with molecular ecology. © 2017 John Wiley & Sons Ltd.

Real-time Feynman path integral with Picard–Lefschetz theory and its applications to quantum tunneling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tanizaki, Yuya, E-mail: yuya.tanizaki@riken.jp; Theoretical Research Division, Nishina Center, RIKEN, Wako 351-0198; Koike, Takayuki, E-mail: tkoike@ms.u-tokyo.ac.jp

Picard–Lefschetz theory is applied to path integrals of quantum mechanics, in order to compute real-time dynamics directly. After discussing basic properties of real-time path integrals on Lefschetz thimbles, we demonstrate its computational method in a concrete way by solving three simple examples of quantum mechanics. It is applied to quantum mechanics of a double-well potential, and quantum tunneling is discussed. We identify all of the complex saddle points of the classical action, and their properties are discussed in detail. However a big theoretical difficulty turns out to appear in rewriting the original path integral into a sum of path integralsmore » on Lefschetz thimbles. We discuss generality of that problem and mention its importance. Real-time tunneling processes are shown to be described by those complex saddle points, and thus semi-classical description of real-time quantum tunneling becomes possible on solid ground if we could solve that problem. - Highlights: • Real-time path integral is studied based on Picard–Lefschetz theory. • Lucid demonstration is given through simple examples of quantum mechanics. • This technique is applied to quantum mechanics of the double-well potential. • Difficulty for practical applications is revealed, and we discuss its generality. • Quantum tunneling is shown to be closely related to complex classical solutions.« less

Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study.

PubMed

Yourdkhani, Sirous; Korona, Tatiana; Hadipour, Nasser L

2015-12-15

Intermolecular ternary complexes composed of: (1) the centrally placed trifluoroacetonitrile or its higher analogs with central carbon exchanged by silicon or germanium (M = C, Si, Ge), (2) the benzonitrile molecule or its para derivatives on one side, and (3) the boron trifluoride of trichloride molecule (X = F, Cl) on the opposite side as well as the corresponding intermolecular tetrel- and triel-bonded binary complexes, were investigated by symmetry-adapted perturbation theory (SAPT) and the supermolecular Møller-Plesset method (MP2) at the complete basis set limit for optimized geometries. A character of interactions was studied by quantum theory of atoms-in-molecules (QTAIM). A comparison of interaction energies and QTAIM bond descriptors for dimers and trimers reveals that tetrel and triel bonds increase in their strength if present together in the trimer. For the triel-bonded complex, this growth leads to a change of the bond character from closed-shell to partly covalent for Si or Ge tetrel atoms, so the resulting bonding scheme corresponds to a preliminary stage of the SN2 reaction. Limitations of the Lewis theory of acids and bases were shown by its failure in predicting the stability order of the triel complexes. The necessity of including interaction energy terms beyond the electrostatic component for an elucidation of the nature of σ- and π-holes was presented by a SAPT energy decomposition and by a study of differences in monomer electrostatic potentials obtained either from isolated monomer densities, or from densities resulting from a perturbation with the effective field of another monomer. © 2015 Wiley Periodicals, Inc.

Theory after experiment on sensing mechanism of a newly developed sensor molecule: Converging or diverging?

NASA Astrophysics Data System (ADS)

Paul, Suvendu; Karar, Monaj; Das, Biswajit; Mallick, Arabinda; Majumdar, Tapas

2017-12-01

Fluoride ion sensing mechanism of 3,3‧-bis(indolyl)-4-chlorophenylmethane has been analyzed with density functional and time-dependent density functional theories. Extensive theoretical calculations on molecular geometry & energy, charge distribution, orbital energies & electronic distribution, minima on potential energy surface confirmed strong hydrogen bonded sensor-anion complex with incomplete proton transfer in S0. In S1, strong hydrogen bonding extended towards complete ESDPT. The distinct and single minima on the PES of the sensor-anion complex for both ground and first singlet excited states confirmed the concerted proton transfer mechanism. Present study well reproduced the experimental spectroscopic data and provided ESDPT as probable fluoride sensing mechanism.

Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!

PubMed

Varadwaj, Arpita; Varadwaj, Pradeep R; Yamashita, Koichi

2018-03-15

Coulomb's law states that like charges repel, and unlike charges attract. However, it has recently been theoretically revealed that two similarly charged conducting spheres will almost always attract each other when both are in close proximity. Using multiscale first principles calculations, we illustrate practical examples of several intermolecular complexes that are formed by the consequences of attraction between positive atomic sites of similar or dissimilar electrostatic surface potential on interacting molecules. The results of the quantum theory of atoms in molecules and symmetry adapted perturbation theory support the attraction between the positive sites, characterizing the F•••X (X = F, Cl, Br) intermolecular interactions in a series of 20 binary complexes as closed-shell type, although the molecular electrostatic surface potential approach does not (a failure!). Dispersion that has an r -6 dependence, where r is the equilibrium distance of separation, is found to be the sole driving force pushing the two positive sites to attract. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n](m); An = U, Pu, Np; L = H2O, Cl-, CO3(2-), CH3CO2(-), OH-) in aqueous solution, studied by density functional theory methods.

PubMed

Austin, Jonathan P; Sundararajan, Mahesh; Vincent, Mark A; Hillier, Ian H

2009-08-14

The geometric and electronic structures of the aqua, chloro, acetato, hydroxo and carbonato complexes of U, Np and Pu in both their (VI) and (V) oxidation states, and in an aqueous environment, have been studied using density functional theory methods. We have obtained micro-solvated structures derived from molecular dynamics simulations and included the bulk solvent using a continuum model. We find that two different hydrogen bonding patterns involving the axial actinyl oxygen atoms are sometimes possible, and may give rise to different An-O bond lengths and vibrational frequencies. These alternative structures are reflected in the experimental An-O bond lengths of the aqua and carbonato complexes. The variation of the redox potential of the uranyl complexes with the different ligands has been studied using both BP86 and B3LYP functionals. The relative values for the four uranium complexes having anionic ligands are in surprisingly good agreement with experiment, although the absolute values are in error by approximately 1 eV. The absolute error for the aqua species is much less, leading to an incorrect order of the redox potentials of the aqua and chloro species.

Reconciling the good patient persona with problematic and non-problematic humour: a grounded theory.

PubMed

McCreaddie, May; Wiggins, Sally

2009-08-01

Humour is a complex phenomenon, incorporating cognitive, emotional, behavioural, physiological and social aspects. Research to date has concentrated on reviewing (rehearsed) humour and 'healthy' individuals via correlation studies using personality-trait based measurements, principally on psychology students in laboratory conditions. Nurses are key participants in modern healthcare interactions however, little is known about their (spontaneous) humour use. A middle-range theory that accounted for humour use in CNS-patient interactions was the aim of the study. The study reviewed the antecedents of humour exploring the use of humour in relation to (motivational) humour theories. Twenty Clinical Nurse Specialist-patient interactions and their respective peer groups in a country of the United Kingdom. An evolved constructivist grounded theory approach investigated a complex and dynamic phenomenon in situated contexts. Naturally occurring interactions provided the basis of the data corpus with follow-up interviews, focus groups, observation and field notes. A constant comparative approach to data collection and analysis was applied until theoretical sufficiency incorporating an innovative interpretative and illustrative framework. This paper reports the grounded theory and is principally based upon 20 CNS-patient interactions and follow-up data. The negative case analysis and peer group interactions will be reported in separate publications. The theory purports that patients' use humour to reconcile a good patient persona. The core category of the good patient persona, two of its constituent elements (compliance, sycophancy), conditions under which it emerges and how this relates to the use of humour are outlined and discussed. In seeking to establish and maintain a meaningful and therapeutic interaction with the CNS, patients enact a good patient persona to varying degrees depending upon the situated context. The good patient persona needs to be maintained within the interaction and is therefore reconciled with potentially problematic or non-problematic humour use. Humour is therefore used to deferentially package concerns (potentially problematic humour) or affiliate (potentially non-problematic humour). This paper reviews the good patient persona (compliance, sycophancy), potentially problematic humour (self-disparaging, gallows) and briefly, non-problematic humour (incongruity). The middle-range theory differentiates potentially problematic humour from non-problematic humour and notes that how humour is identified and addressed is central to whether patients concerns are resolved or not. The study provides a robust review of humour in healthcare interactions with important implications for practice. Further, this study develops and extends humour research and contributes to an evolved application of constructivist grounded theory.

Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments.

PubMed

Gwaltney, Steven R; Rosokha, Sergiy V; Head-Gordon, Martin; Kochi, Jay K

2003-03-19

The highly disparate rates of aromatic nitrosation and nitration, despite the very similar (electrophilic) properties of the active species: NO(+) and NO(2)(+) in Chart 1, are quantitatively reconciled. First, the thorough mappings of the potential-energy surfaces by high level (ab initio) molecular-orbital methodologies involving extensive coupled-cluster CCSD(T)/6-31G optimizations establish the intervention of two reactive intermediates in nitration (Figure 8) but only one in nitrosation (Figure 7). Second, the same distinctive topologies involving double and single potential-energy minima (Figures 6 and 5) also emerge from the semiquantitative application of the Marcus-Hush theory to the transient spectral data. Such a striking convergence from quite different theoretical approaches indicates that the molecular-orbital and Marcus-Hush (potential-energy) surfaces are conceptually interchangeable. In the resultant charge-transfer mechanism, the bimolecular interactions of arene donors with both NO(+) and NO(2)(+) spontaneously lead (barrierless) to pi-complexes in which electron transfer is concurrent with complexation. Such a pi-complex in nitration is rapidly converted to the sigma-complex, whereas this Wheland adduct in nitrosation merely represents a high energy (transition-state) structure. Marcus-Hush analysis thus demonstrates how the strongly differentiated (arene) reactivities toward NO(+) and NO(2)(+) can actually be exploited in the quantitative development of a single coherent (electron-transfer) mechanism for both aromatic nitrosation and nitration.

A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC-

NASA Technical Reports Server (NTRS)

Lee, Timothy J.

1989-01-01

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Solving the Problem of Linear Viscoelasticity for Piecewise-Homogeneous Anisotropic Plates

NASA Astrophysics Data System (ADS)

Kaloerov, S. A.; Koshkin, A. A.

2017-11-01

An approximate method for solving the problem of linear viscoelasticity for thin anisotropic plates subject to transverse bending is proposed. The method of small parameter is used to reduce the problem to a sequence of boundary problems of applied theory of bending of plates solved using complex potentials. The general form of complex potentials in approximations and the boundary conditions for determining them are obtained. Problems for a plate with elliptic elastic inclusions are solved as an example. The numerical results for a plate with one, two elliptical (circular), and linear inclusions are analyzed.

Addressing dysfunctional relations among healthcare teams: improving team cooperation through applied organizational theories.

PubMed

Horwitz, Sujin K; Horwitz, Irwin B; Barshes, Neal R

2011-01-01

Previous research has demonstrated that communication failure and interpersonal conflicts are significant impediments among health-care teams to assess complex information and engage in the meaningful collaboration necessary for optimizing patient care. Despite the prolific research on the role of effective teamwork in accomplishing complex tasks, such findings have been traditionally applied to business organizations and not medical contexts. This chapter, therefore, reviews and applies four theories from the fields of organizational behavior (OB) and organization development (OD) as potential means for improving team interaction in health-care contexts. This study is unique in its approach as it addresses the long-standing problems that exist in team communication and cooperation in health-care teams by applying well-established theories from the organizational literature. The utilization and application of the theoretical constructs discussed in this work offer valuable means by which the efficacy of team work can be greatly improved in health-care organizations.

Theoretical study of optical activity of 1:1 hydrogen bond complexes of water with S-warfarin

NASA Astrophysics Data System (ADS)

Dadsetani, Mehrdad; Abdolmaleki, Ahmad; Zabardasti, Abedin

2016-11-01

The molecular interaction between S-warfarin (SW) and a single water molecule was investigated using the B3LYP method at 6-311 ++G(d,p) basis set. The vibrational spectra of the optimized complexes have been investigated for stabilization checking. Quantum theories of atoms in molecules, natural bond orbitals, molecular electrostatic potentials and energy decomposition analysis methods have been applied to analyze the intermolecular interactions. The intermolecular charge transfer in the most stable complex is in the opposite direction from those in the other complexes. The optical spectra and the hyperpolarizabilities of SW-water hydrogen bond complexes have been computed.

Phase behaviour and structure of stable complexes of oppositely charged polyelectrolytes

NASA Astrophysics Data System (ADS)

Mengarelli, V.; Auvray, L.; Zeghal, M.

2009-03-01

We study the formation and structure of stable electrostatic complexes between oppositely charged polyelectrolytes, a long polymethacrylic acid and a shorter polyethylenimine, at low pH, where the polyacid is weakly charged. We explore the phase diagram as a function of the charge and concentration ratio of the constituents. In agreement with theory, turbidity and ζ potential measurements show two distinct regimes of weak and strong complexation, which appear successively as the pH is increased and are separated by a well-defined limit. Weak complexes observed by neutron scattering and contrast matching have an open, non-compact structure, while strong complexes are condensed.

Vocation in theology-based nursing theories.

PubMed

Lundmark, Mikael

2007-11-01

By using the concepts of intrinsicality/extrinsicality as analytic tools, the theology-based nursing theories of Ann Bradshaw and Katie Eriksson are analyzed regarding their explicit and/or implicit understanding of vocation as a motivational factor for nursing. The results show that both theories view intrinsic values as guarantees against reducing nursing practice to mechanistic applications of techniques and as being a way of reinforcing a high ethical standard. The theories explicitly (Bradshaw) or implicitly (Eriksson) advocate a vocational understanding of nursing as being essential for nursing theories. Eriksson's theory has a potential for conceptualizing an understanding of extrinsic and intrinsic motivational factors for nursing but one weakness in the theory could be the risk of slipping over to moral judgments where intrinsic factors are valued as being superior to extrinsic. Bradshaw's theory is more complex and explicit in understanding the concept of vocation and is theologically more plausible, although also more confessional.

Surface-enhanced Raman scattering and DFT investigation of Eriochrome Black T metal chelating compound

NASA Astrophysics Data System (ADS)

Szabó, László; Herman, Krisztian; Leopold, Nicolae; Buzumurgă, Claudia; Chiş, Vasile

2011-06-01

The surface-enhanced Raman scattering (SERS) spectra of Eriochrome Black T (EBT) and its Cu(II), Fe(III), Mn(II) and Pb(II) complexes were recorded using a hydroxylamine reduced silver colloid. Molecular geometry optimization, molecular electrostatic potential (MEP) distribution and vibrational frequencies calculation were performed at B3LYP/6-31G(d) level of theory for the EBT molecule and its Cu(EBT), Fe(EBT) and Mn(EBT) metal complexes. Differentiation between EBT complexes of Cu(II), Fe(III), Mn(II) and Pb(II) is shown by the SERS spectral features of each complex.

On residual stresses and homeostasis: an elastic theory of functional adaptation in living matter.

PubMed

Ciarletta, P; Destrade, M; Gower, A L

2016-04-26

Living matter can functionally adapt to external physical factors by developing internal tensions, easily revealed by cutting experiments. Nonetheless, residual stresses intrinsically have a complex spatial distribution, and destructive techniques cannot be used to identify a natural stress-free configuration. This work proposes a novel elastic theory of pre-stressed materials. Imposing physical compatibility and symmetry arguments, we define a new class of free energies explicitly depending on the internal stresses. This theory is finally applied to the study of arterial remodelling, proving its potential for the non-destructive determination of the residual tensions within biological materials.

Towards physical principles of biological evolution

NASA Astrophysics Data System (ADS)

Katsnelson, Mikhail I.; Wolf, Yuri I.; Koonin, Eugene V.

2018-03-01

Biological systems reach organizational complexity that far exceeds the complexity of any known inanimate objects. Biological entities undoubtedly obey the laws of quantum physics and statistical mechanics. However, is modern physics sufficient to adequately describe, model and explain the evolution of biological complexity? Detailed parallels have been drawn between statistical thermodynamics and the population-genetic theory of biological evolution. Based on these parallels, we outline new perspectives on biological innovation and major transitions in evolution, and introduce a biological equivalent of thermodynamic potential that reflects the innovation propensity of an evolving population. Deep analogies have been suggested to also exist between the properties of biological entities and processes, and those of frustrated states in physics, such as glasses. Such systems are characterized by frustration whereby local state with minimal free energy conflict with the global minimum, resulting in ‘emergent phenomena’. We extend such analogies by examining frustration-type phenomena, such as conflicts between different levels of selection, in biological evolution. These frustration effects appear to drive the evolution of biological complexity. We further address evolution in multidimensional fitness landscapes from the point of view of percolation theory and suggest that percolation at level above the critical threshold dictates the tree-like evolution of complex organisms. Taken together, these multiple connections between fundamental processes in physics and biology imply that construction of a meaningful physical theory of biological evolution might not be a futile effort. However, it is unrealistic to expect that such a theory can be created in one scoop; if it ever comes to being, this can only happen through integration of multiple physical models of evolutionary processes. Furthermore, the existing framework of theoretical physics is unlikely to suffice for adequate modeling of the biological level of complexity, and new developments within physics itself are likely to be required.

Kinetic Isotope Effects as a Probe for the Protonolysis Mechanism of Alkylmetal Complexes: VTST/MT Calculations Based on DFT Potential Energy Surfaces.

PubMed

Mai, Binh Khanh; Kim, Yongho

2016-10-03

Protonolysis by platinum or palladium complexes has been extensively studied because it is the microscopic reverse of the C-H bond activation reaction. The protonolysis of (COD)Pt II Me 2 , which exhibits abnormally large kinetic isotope effects (KIEs), is proposed to occur via a concerted pathway (S E 2 mechanism) with large tunneling. However, further investigation of KIEs for the protonolysis of ZnMe 2 and others led to a conclusion that there is no noticeable correlation between the mechanism and magnitude of KIE. In this study, we demonstrated that variational transition state theory including multidimensional tunneling (VTST/MT) could accurately predict KIEs and Arrhenius parameters of the protonolysis of alkylmetal complexes based on the potential energy surfaces generated by density functional theory. The predicted KIEs, E a D - E a H values, and A H /A D ratios for the protonolysis of (COD)Pt II Me 2 and Zn II Me 2 by TFA agreed very well with experimental values. The protonolysis of ZnMe 2 with the concerted pathway has a very flat potential energy surface, which produces a very small tunneling effect and therefore a small KIE. The predicted KIE for the stepwise protonolysis (S E (ox) mechanism) of (COD)Pt II Me 2 was much smaller than that of the concerted pathway, but greater than the KIE of the concerted protonolysis of ZnMe 2 . A large KIE, which entails a significant tunneling effect, could be used as an experimental probe of the concerted pathway. However, a normal or small KIE should not be used as an indicator of the stepwise mechanism, and the interplay between experiments and reliable theory including tunneling would be essential to uncover the mechanism correctly.

Theoretical studies of charge transfer and proton transfer complex formation between 3,5-dinitrobenzic acid and 1,2-dimethylimidazole

NASA Astrophysics Data System (ADS)

Afroz, Ziya; Faizan, Mohd.; Alam, Mohammad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-05-01

Natural atomic charge analysis and molecular electrostatic potential (MEP) surface analysis of hydrogen bonded charge transfer (HBCT) and proton transfer (PT) complex of 3,5-dinitrobenzoic acid (DNBA) and 1,2-dimethylimidazole (DMI) have been investigated by theoretical modelling using widely employed DFT/B3LYP/6-311G(d,p) level of theory. Along with this analysis, Hirshfeld surface study of the intermolecular interactions and associated 2D finger plot for reported PT complex between DNBA and DMI have been explored.

Evidence-based selection of theories for designing behaviour change interventions: using methods based on theoretical construct domains to understand clinicians' blood transfusion behaviour.

PubMed

Francis, Jill J; Stockton, Charlotte; Eccles, Martin P; Johnston, Marie; Cuthbertson, Brian H; Grimshaw, Jeremy M; Hyde, Chris; Tinmouth, Alan; Stanworth, Simon J

2009-11-01

Many theories of behaviour are potentially relevant to predictive and intervention studies but most studies investigate a narrow range of theories. Michie et al. (2005) agreed 12 'theoretical domains' from 33 theories that explain behaviour change. They developed a 'Theoretical Domains Interview' (TDI) for identifying relevant domains for specific clinical behaviours, but the framework has not been used for selecting theories for predictive studies. It was used here to investigate clinicians' transfusion behaviour in intensive care units (ICU). Evidence suggests that red blood cells transfusion could be reduced for some patients without reducing quality of care. (1) To identify the domains relevant to transfusion practice in ICUs and neonatal intensive care units (NICUs), using the TDI. (2) To use the identified domains to select appropriate theories for a study predicting transfusion behaviour. An adapted TDI about managing a patient with borderline haemoglobin by watching and waiting instead of transfusing red blood cells was used to conduct semi-structured, one-to-one interviews with 18 intensive care consultants and neonatologists across the UK. Relevant theoretical domains were: knowledge, beliefs about capabilities, beliefs about consequences, social influences, behavioural regulation. Further analysis at the construct level resulted in selection of seven theoretical approaches relevant to this context: Knowledge-Attitude-Behaviour Model, Theory of Planned Behaviour, Social Cognitive Theory, Operant Learning Theory, Control Theory, Normative Model of Work Team Effectiveness and Action Planning Approaches. This study illustrated, the use of the TDI to identify relevant domains in a complex area of inpatient care. This approach is potentially valuable for selecting theories relevant to predictive studies and resulted in greater breadth of potential explanations than would be achieved if a single theoretical model had been adopted.

The Potentiality of Gaming-Simulation in Architecture.

ERIC Educational Resources Information Center

May, Hayden Barkley

1979-01-01

Gaming-simulation in professional practice, education, and research is discussed. Simulation assists in exploring and resolving incongruent values and interests of clients, users, and architects; conveys complex interactive systems students are trying to understand; and elicits responses to alternative actions and contributes to theory development…

Structural analysis of muscles elevating the hyolaryngeal complex.

PubMed

Pearson, William G; Langmore, Susan E; Yu, Louis B; Zumwalt, Ann C

2012-12-01

A critical event of pharyngeal swallowing is the elevation of the hyolaryngeal complex to open the upper esophageal sphincter. Current swallowing theory assigns this function to the submental and thyrohyoid muscles. However, the attachments of the long pharyngeal muscles indicate that they could contribute to this function, yet their role is uninvestigated in humans. In addition, there is evidence the posterior digastric and stylohyoid contribute to hyoid elevation. A cadaver model was used to document the structural properties of muscles. These properties were used to model muscle groups as force vectors and analyze their potential for hyolaryngeal elevation. Vector magnitude was determined using physiological cross-sectional areas (PCSAs) of muscles calculated from structural properties of muscle taken from 12 hemisected cadaver specimens. Vector direction (lines of action) was calculated from the three-dimensional coordinates of muscle attachment sites. Unit force vectors in the superior direction of submental, suprahyoid (which includes the submental muscles), long pharyngeal, and thyrohyoid muscles were derived and compared by an analysis of variance (ANOVA) to document each muscle's potential contribution to hyolaryngeal elevation. An ANOVA with Tukey HSD post hoc analysis of unit force vectors showed no statistically significant difference between the submental (0.92 ± 0.24 cm(2)) and long pharyngeal (0.73 ± 0.20 cm(2)) muscles. Both demonstrated greater potential to elevate the hyolaryngeal complex than the thyrohyoid (0.49 ± 0.18 cm(2)), with P < 0.01 and P < 0.05, respectively. The suprahyoid muscles (1.52 ± 0.35 cm(2)) demonstrated the greatest potential to elevate the hyolaryngeal complex: greater than both the long pharyngeal muscles (P < 0.01) and the thyrohyoid (P < 0.01). The submental and thyrohyoid muscles by convention are thought to elevate the hyolaryngeal complex. This study demonstrates that structurally the long pharyngeal muscles have similar potential to contribute to this critical function, with the suprahyoid muscles having the greatest potential. If verified by functional data, these findings would amend current swallowing theory.

Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kucharyson, J. F.; Cheng, L.; Tung, S. O.

New active materials are needed to improve the performance and reduce the cost of non-aqueous redox flow batteries (RFBs) for grid-scale energy storage applications. Efforts to develop better performing materials, which have largely been empirical, would benefit from a better understanding of relationships between structural, electronic and RFB-relevant functional properties. This paper focuses on metal-acetylacetonates, a class of metal coordination complexes that has shown promise for use in RFBs, and describes correlations between their experimentally measured standard potentials, solubilities, and stabilities (cycle lifes), and selected chemical, structural and electronic properties determined from Density Functional Theory (DFT) calculations. The training setmore » consisted of 16 complexes including 5 different metals and 11 different substituents on the acetylacetonate ligand. Standard potentials for those compounds were calculated and are in good agreement with experimentally measured results. A predictive equation based on the solvation energies and dipole moments, two easily computed properties, reasonably modeled the experimentally determined solubilities. Importantly, we were able to identify a descriptor for the stability of acetylacetonates. The experimentally determined stability, quantified as the cycle life to a given degree of degradation, correlated with the percentage of the highest occupied (HOMO) or lowest unoccupied molecular orbital (LUMO) on the metal of the complex. This percentage is influenced by the degree of ligand innocence (irreducibility), and complexes with the most innocent ligands yielded the most stable redox reactions. To this end, VO(acetylacetonate)(2) and Fe(acetylacetonate)(3), with nearly 80% of the HOMO and LUMO on the metal, possessed the most stable oxidation and reduction half-reactions, respectively. The structure-function relationships and correlations presented in this paper could be used to predict new, highly soluble and stable complexes for RFB applications.« less

Comparative study of copper(II)-curcumin complexes as superoxide dismutase mimics and free radical scavengers.

PubMed

Barik, Atanu; Mishra, Beena; Kunwar, Amit; Kadam, Ramakant M; Shen, Liang; Dutta, Sabari; Padhye, Subhash; Satpati, Ashis K; Zhang, Hong-Yu; Indira Priyadarsini, K

2007-04-01

Two stoichiometrically different copper(II) complexes of curcumin (stoichiometry, 1:1 and 1:2 for copper:curcumin), were examined for their superoxide dismutase (SOD) activity, free radical-scavenging ability and antioxidant potential. Both the complexes are soluble in lipids and DMSO. The formation constants of the complexes were determined by voltammetry. EPR spectra of the complexes in DMSO at 77K showed that the 1:2 Cu(II)-curcumin complex is square planar and the 1:1 Cu(II)-curcumin complex is distorted orthorhombic. Cu(II)-curcumin complex (1:1) with larger distortion from square planar structure shows higher SOD activity. These complexes inhibit gamma-radiation induced lipid peroxidation in liposomes and react with DPPH acting as free radical scavengers. One-electron oxidation of the two complexes by radiolytically generated azide radicals in Tx-100 micellar solutions produced phenoxyl radicals, indicating that the phenolic moiety of curcumin in the complexes participates in free radical reactions. Depending on the structure, these two complexes possess different SOD activities, free radical neutralizing abilities and antioxidant potentials. In addition, quantum chemical calculations with density functional theory have been performed to support the experimental observations.

Applying principles from the game theory to acute stroke care: Learning from the prisoner's dilemma, stag-hunt, and other strategies.

PubMed

Saposnik, Gustavo; Johnston, S Claiborne

2016-04-01

Acute stroke care represents a challenge for decision makers. Decisions based on erroneous assessments may generate false expectations of patients and their family members, and potentially inappropriate medical advice. Game theory is the analysis of interactions between individuals to study how conflict and cooperation affect our decisions. We reviewed principles of game theory that could be applied to medical decisions under uncertainty. Medical decisions in acute stroke care are usually made under constrains: short period of time, with imperfect clinical information, limit understanding about patients and families' values and beliefs. Game theory brings some strategies to help us manage complex medical situations under uncertainty. For example, it offers a different perspective by encouraging the consideration of different alternatives through the understanding of patients' preferences and the careful evaluation of cognitive distortions when applying 'real-world' data. The stag-hunt game teaches us the importance of trust to strength cooperation for a successful patient-physician interaction that is beyond a good or poor clinical outcome. The application of game theory to stroke care may improve our understanding of complex medical situations and help clinicians make practical decisions under uncertainty. © 2016 World Stroke Organization.

Theories of how the school environment impacts on student health: systematic review and synthesis.

PubMed

Bonell, C P; Fletcher, A; Jamal, F; Wells, H; Harden, A; Murphy, S; Thomas, J

2013-11-01

Public-health interventions informed by theory can be more effective but complex interventions often use insufficiently complex theories. We systematically reviewed theories of how school environments influence health. We included 37 reports drawing on 24 theories. Narrative synthesis summarised and categorised theories. We then produced an integrated theory of school environment influences on student health. This integrated theory could inform complex interventions such as health promoting schools programmes. Using systematic reviews to develop theories of change might be useful for other types of 'complex' public-health interventions addressing risks at the individual and community levels. © 2013 Published by Elsevier Ltd.

Complexity in neuronal noise depends on network interconnectivity.

PubMed

Serletis, Demitre; Zalay, Osbert C; Valiante, Taufik A; Bardakjian, Berj L; Carlen, Peter L

2011-06-01

"Noise," or noise-like activity (NLA), defines background electrical membrane potential fluctuations at the cellular level of the nervous system, comprising an important aspect of brain dynamics. Using whole-cell voltage recordings from fast-spiking stratum oriens interneurons and stratum pyramidale neurons located in the CA3 region of the intact mouse hippocampus, we applied complexity measures from dynamical systems theory (i.e., 1/f(γ) noise and correlation dimension) and found evidence for complexity in neuronal NLA, ranging from high- to low-complexity dynamics. Importantly, these high- and low-complexity signal features were largely dependent on gap junction and chemical synaptic transmission. Progressive neuronal isolation from the surrounding local network via gap junction blockade (abolishing gap junction-dependent spikelets) and then chemical synaptic blockade (abolishing excitatory and inhibitory post-synaptic potentials), or the reverse order of these treatments, resulted in emergence of high-complexity NLA dynamics. Restoring local network interconnectivity via blockade washout resulted in resolution to low-complexity behavior. These results suggest that the observed increase in background NLA complexity is the result of reduced network interconnectivity, thereby highlighting the potential importance of the NLA signal to the study of network state transitions arising in normal and abnormal brain dynamics (such as in epilepsy, for example).

Too Good to be True? Ideomotor Theory from a Computational Perspective

PubMed Central

Herbort, Oliver; Butz, Martin V.

2012-01-01

In recent years, Ideomotor Theory has regained widespread attention and sparked the development of a number of theories on goal-directed behavior and learning. However, there are two issues with previous studies’ use of Ideomotor Theory. Although Ideomotor Theory is seen as very general, it is often studied in settings that are considerably more simplistic than most natural situations. Moreover, Ideomotor Theory’s claim that effect anticipations directly trigger actions and that action-effect learning is based on the formation of direct action-effect associations is hard to address empirically. We address these points from a computational perspective. A simple computational model of Ideomotor Theory was tested in tasks with different degrees of complexity. The model evaluation showed that Ideomotor Theory is a computationally feasible approach for understanding efficient action-effect learning for goal-directed behavior if the following preconditions are met: (1) The range of potential actions and effects has to be restricted. (2) Effects have to follow actions within a short time window. (3) Actions have to be simple and may not require sequencing. The first two preconditions also limit human performance and thus support Ideomotor Theory. The last precondition can be circumvented by extending the model with more complex, indirect action generation processes. In conclusion, we suggest that Ideomotor Theory offers a comprehensive framework to understand action-effect learning. However, we also suggest that additional processes may mediate the conversion of effect anticipations into actions in many situations. PMID:23162524

On uncertainty in information and ignorance in knowledge

NASA Astrophysics Data System (ADS)

Ayyub, Bilal M.

2010-05-01

This paper provides an overview of working definitions of knowledge, ignorance, information and uncertainty and summarises formalised philosophical and mathematical framework for their analyses. It provides a comparative examination of the generalised information theory and the generalised theory of uncertainty. It summarises foundational bases for assessing the reliability of knowledge constructed as a collective set of justified true beliefs. It discusses system complexity for ancestor simulation potentials. It offers value-driven communication means of knowledge and contrarian knowledge using memes and memetics.

Electrocatalysis of borohydride oxidation: a review of density functional theory approach combined with experimental validation.

PubMed

Escaño, Mary Clare Sison; Arevalo, Ryan Lacdao; Gyenge, Elod; Kasai, Hideaki

2014-09-03

The electrocatalysis of borohydride oxidation is a complex, up-to-eight-electron transfer process, which is essential for development of efficient direct borohydride fuel cells. Here we review the progress achieved by density functional theory (DFT) calculations in explaining the adsorption of BH4(-) on various catalyst surfaces, with implications for electrocatalyst screening and selection. Wherever possible, we correlate the theoretical predictions with experimental findings, in order to validate the proposed models and to identify potential directions for further advancements.

Electrocatalysis of borohydride oxidation: a review of density functional theory approach combined with experimental validation

NASA Astrophysics Data System (ADS)

Sison Escaño, Mary Clare; Lacdao Arevalo, Ryan; Gyenge, Elod; Kasai, Hideaki

2014-09-01

The electrocatalysis of borohydride oxidation is a complex, up-to-eight-electron transfer process, which is essential for development of efficient direct borohydride fuel cells. Here we review the progress achieved by density functional theory (DFT) calculations in explaining the adsorption of BH4- on various catalyst surfaces, with implications for electrocatalyst screening and selection. Wherever possible, we correlate the theoretical predictions with experimental findings, in order to validate the proposed models and to identify potential directions for further advancements.

Some new results on charged compact boson stars

DOE PAGES

Kumar, Sanjeev; Kulshreshtha, Usha; Kulshreshtha, Daya Shankar; ...

2017-07-21

In this work we present some new results obtained in a study of the phase diagram of charged compact boson stars in a theory involving a complex scalar field with a conical potential coupled to a U(1) gauge field and gravity. We here obtain new bifurcation points in this model. We present a detailed discussion of the various regions of the phase diagram with respect to the bifurcation points. The theory is seen to contain rich physics in a particular domain of the phase diagram.

Nuclear Fission: from more phenomenology and adjusted parameters to more fundamental theory and increased predictive power

NASA Astrophysics Data System (ADS)

Bulgac, Aurel; Jin, Shi; Magierski, Piotr; Roche, Kenneth; Schunck, Nicolas; Stetcu, Ionel

2017-11-01

Two major recent developments in theory and computational resources created the favorable conditions for achieving a microscopic description of fission dynamics in classically allowed regions of the collective potential energy surface, almost eighty years after its discovery in 1939 by Hahn and Strassmann [1]. The first major development was in theory, the extension of the Time-Dependent Density Functional Theory (TDDFT) [2-5] to superfluid fermion systems [6]. The second development was in computing, the emergence of powerful enough supercomputers capable of solving the complex systems of equations describing the time evolution in three dimensions without any restrictions of hundreds of strongly interacting nucleons. Thus the conditions have been created to renounce phenomenological models and incomplete microscopic treatments with uncontrollable approximations and/or assumptions in the description of the complex dynamics of fission. Even though the available nuclear energy density functionals (NEDFs) are phenomenological still, their accuracy is improving steadily and the prospects of being able to perform calculations of the nuclear fission dynamics and to predict many properties of the fission fragments, otherwise not possible to extract from experiments.

SU(N) affine Toda solitons and breathers from transparent Dirac potentials

NASA Astrophysics Data System (ADS)

Thies, Michael

2017-05-01

Transparent scalar and pseudoscalar potentials in the one-dimensional Dirac equation play an important role as self-consistent mean fields in 1  +  1 dimensional four-fermion theories (Gross-Neveu, Nambu-Jona Lasinio models) and quasi-one dimensional superconductors (Bogoliubov-de Gennes equation). Here, we show that they also serve as seed to generate a large class of classical multi-soliton and multi-breather solutions of su(N) affine Toda field theories, including the Lax representation and the corresponding vector. This generalizes previous findings about the relationship between real kinks in the Gross-Neveu model and classical solitons of the sinh-Gordon equation to complex twisted kinks.

Meeting in New Orleans: An Assessment of the Fate of Metal Oxide Nanomaterials in Porous Media

EPA Science Inventory

This work assesses potential aqueous environmental metal oxide nanomaterial self-aggregation through the application of recent developments in surface complexation theory with historical DLVO procedures. Findings include: 1) nanomaterials with a Hamaker constant as large as 1E-1...

EPR & Klein Paradoxes in Complex Hamiltonian Dynamics and Krein Space Quantization

NASA Astrophysics Data System (ADS)

Payandeh, Farrin

2015-07-01

Negative energy states are applied in Krein space quantization approach to achieve a naturally renormalized theory. For example, this theory by taking the full set of Dirac solutions, could be able to remove the propagator Green function's divergences and automatically without any normal ordering, to vanish the expected value for vacuum state energy. However, since it is a purely mathematical theory, the results are under debate and some efforts are devoted to include more physics in the concept. Whereas Krein quantization is a pure mathematical approach, complex quantum Hamiltonian dynamics is based on strong foundations of Hamilton-Jacobi (H-J) equations and therefore on classical dynamics. Based on complex quantum Hamilton-Jacobi theory, complex spacetime is a natural consequence of including quantum effects in the relativistic mechanics, and is a bridge connecting the causality in special relativity and the non-locality in quantum mechanics, i.e. extending special relativity to the complex domain leads to relativistic quantum mechanics. So that, considering both relativistic and quantum effects, the Klein-Gordon equation could be derived as a special form of the Hamilton-Jacobi equation. Characterizing the complex time involved in an entangled energy state and writing the general form of energy considering quantum potential, two sets of positive and negative energies will be realized. The new states enable us to study the spacetime in a relativistic entangled “space-time” state leading to 12 extra wave functions than the four solutions of Dirac equation for a free particle. Arguing the entanglement of particle and antiparticle leads to a contradiction with experiments. So, in order to correct the results, along with a previous investigation [1], we realize particles and antiparticles as physical entities with positive energy instead of considering antiparticles with negative energy. As an application of modified descriptions for entangled (space-time) states, the original version of EPR paradox can be discussed and the correct answer can be verified based on the strong rooted complex quantum Hamilton-Jacobi theory [2-27] and as another example we can use the negative energy states, to remove the Klein's paradox without the need of any further explanations or justifications like backwardly moving electrons. Finally, comparing the two approaches, we can point out to the existence of a connection between quantum Hamiltonian dynamics, standard quantum field theory, and Krein space quantization [28-43].

Construction of the landscape for multi-stable systems: Potential landscape, quasi-potential, A-type integral and beyond

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Peijie, E-mail: cliffzhou@pku.edu.cn; Li, Tiejun, E-mail: tieli@pku.edu.cn

Motivated by the famous Waddington’s epigenetic landscape metaphor in developmental biology, biophysicists and applied mathematicians made different proposals to construct the landscape for multi-stable complex systems. We aim to summarize and elucidate the relationships among these theories from a mathematical point of view. We systematically investigate and compare three different but closely related realizations in the recent literature: the Wang’s potential landscape theory from steady state distribution of stochastic differential equations (SDEs), the Freidlin-Wentzell quasi-potential from the large deviation theory, and the construction through SDE decomposition and A-type integral. We revisit that the quasi-potential is the zero noise limit ofmore » the potential landscape, and the potential function in the third proposal coincides with the quasi-potential. We compare the difference between local and global quasi-potential through the viewpoint of exchange of limit order for time and noise amplitude. We argue that local quasi-potentials are responsible for getting transition rates between neighboring stable states, while the global quasi-potential mainly characterizes the residence time of the states as the system reaches stationarity. The difference between these two is prominent when the transitivity property is broken. The most probable transition path by minimizing the Onsager-Machlup or Freidlin-Wentzell action functional is also discussed. As a consequence of the established connections among different proposals, we arrive at the novel result which guarantees the existence of SDE decomposition while denies its uniqueness in general cases. It is, therefore, clarified that the A-type integral is more appropriate to be applied to the decomposed SDEs rather than its primitive form as believed by previous researchers. Our results contribute to a deeper understanding of landscape theories for biological systems.« less

Construction of the landscape for multi-stable systems: Potential landscape, quasi-potential, A-type integral and beyond

NASA Astrophysics Data System (ADS)

Zhou, Peijie; Li, Tiejun

2016-03-01

Motivated by the famous Waddington's epigenetic landscape metaphor in developmental biology, biophysicists and applied mathematicians made different proposals to construct the landscape for multi-stable complex systems. We aim to summarize and elucidate the relationships among these theories from a mathematical point of view. We systematically investigate and compare three different but closely related realizations in the recent literature: the Wang's potential landscape theory from steady state distribution of stochastic differential equations (SDEs), the Freidlin-Wentzell quasi-potential from the large deviation theory, and the construction through SDE decomposition and A-type integral. We revisit that the quasi-potential is the zero noise limit of the potential landscape, and the potential function in the third proposal coincides with the quasi-potential. We compare the difference between local and global quasi-potential through the viewpoint of exchange of limit order for time and noise amplitude. We argue that local quasi-potentials are responsible for getting transition rates between neighboring stable states, while the global quasi-potential mainly characterizes the residence time of the states as the system reaches stationarity. The difference between these two is prominent when the transitivity property is broken. The most probable transition path by minimizing the Onsager-Machlup or Freidlin-Wentzell action functional is also discussed. As a consequence of the established connections among different proposals, we arrive at the novel result which guarantees the existence of SDE decomposition while denies its uniqueness in general cases. It is, therefore, clarified that the A-type integral is more appropriate to be applied to the decomposed SDEs rather than its primitive form as believed by previous researchers. Our results contribute to a deeper understanding of landscape theories for biological systems.

Investigating CSI: portrayals of DNA testing on a forensic crime show and their potential effects.

PubMed

Ley, Barbara L; Jankowski, Natalie; Brewer, Paul R

2012-01-01

The popularity of forensic crime shows such as CSI has fueled debate about their potential social impact. This study considers CSI's potential effects on public understandings regarding DNA testing in the context of judicial processes, the policy debates surrounding crime laboratory procedures, and the forensic science profession, as well as an effect not discussed in previous accounts: namely, the show's potential impact on public understandings of DNA and genetics more generally. To develop a theoretical foundation for research on the "CSI effect," it draws on cultivation theory, social cognitive theory, and audience reception studies. It then uses content analysis and textual analysis to illuminate how the show depicts DNA testing. The results demonstrate that CSI tends to depict DNA testing as routine, swift, useful, and reliable and that it echoes broader discourses about genetics. At times, however, the show suggests more complex ways of thinking about DNA testing and genetics.

Sulfur K-edge XAS of WV=O vs. MoV=O Bis(dithiolene) Complexes: Contributions of Relativistic Effects to Electronic Structure and Reactivity of Tungsten Enzymes†

PubMed Central

Tenderholt, Adam L.; Szilagyi, Robert K.; Holm, Richard H.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.

2009-01-01

Molybdenum- or tungsten-containing enzymes catalyze oxygen atom transfer reactions involved in carbon, sulfur, or nitrogen metabolism. It has been observed that reduction potentials and oxygen atom transfer rates are different for W relative to Mo enzymes and the isostructural Mo/W complexes. Sulfur K-edge X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations on [MoVO(bdt)2]− and [WVO(bdt)2]−, where bdt = benzene-1,2-dithiolate(2−), have been used to determine that the energies of the half-filled redox-active orbital, and thus the reduction potentials and M=O bond strengths, are different for these complexes due to relativistic effects in the W sites. PMID:17720249

Poincaré resonances and the limits of trajectory dynamics.

PubMed Central

Petrosky, T; Prigogine, I

1993-01-01

In previous papers we have shown that the elimination of the resonance divergences in large Poincare systems leads to complex irreducible spectral representations for the Liouville-von Neumann operator. Complex means that time symmetry is broken and irreducibility means that this representation is implementable only by statistical ensembles and not by trajectories. We consider in this paper classical potential scattering. Our theory applies to persistent scattering. Numerical simulations show quantitative agreement with our predictions. PMID:11607428

Density functional theory study on the ionization potentials and electron affinities of thymine-formamide complexes

NASA Astrophysics Data System (ADS)

Sun, Haitao; Tang, Ke; Li, Yanmin; Su, Chunfang; Zhou, Zhengyu; Wang, Zhizhong

The effect of hydrogen bond interactions on ionization potentials (IPs) and electron affinities (EAs) of thymine-formamide complexes (T-F) have been investigated employing the density functional theory B3LYP at 6-311++G(d, p) basis set level. All complexes experience a geometrical change on either electron detachment or attachment, and the change might be facilitated or hindered according to the strength of the hydrogen-bonding interaction involved. The strength of hydrogen bonds presents an opposite changing trend on the two processes. A more important role that H-bonding interaction plays in the process of electron attachment than in the process of electron detachment can be seen by a comparison of the IPs and EAs of complexes with that of isolated thymine. Futhermore, the EAs of isolated thymine are in good agreement with the experimental values (AEA is 0.79 eV, VEA is -0.29 eV [Wetmore et al., Chem Phys Lett 2000, 322, 129]). The calculated total NPA charge distributions reveal that nearly all the negative charges locate on thymine monomer in the anions and even in the cationic states, there are a few negative charges on thymine monomer. An analysis of dissociation energies predicts the processes T-F+→ T++ F and T-F- → T- + F to be the most energetically favorable for T-F+ and T-F-, respectively. Content:text/plain; charset="UTF-8"

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex

NASA Astrophysics Data System (ADS)

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C.

2017-08-01

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O2-O2, relevant for the theoretical description of collision-induced absorption in the forbidden X3Σg- → a1Δg and X3Σg- → b1Σg+ bands at 7883 cm-1 and 13 122 cm-1, respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O2-O2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex.

PubMed

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C

2017-08-28

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O 2 -O 2 , relevant for the theoretical description of collision-induced absorption in the forbidden X 3 Σ g -  → a 1 Δ g and X 3 Σ g -  → b 1 Σ g + bands at 7883 cm -1 and 13 122 cm -1 , respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O 2 -O 2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

Lineshape theory of pigment-protein complexes: How the finite relaxation time of nuclei influences the exciton relaxation-induced lifetime broadening.

PubMed

Dinh, Thanh-Chung; Renger, Thomas

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, Redfield theory still provides a numerically efficient alternative to NeMoR theory. At higher temperatures, we suggest to use NeMoR theory, because it has the same numerical costs as modified Redfield theory, but is more accurate.

Orbits in elementary, power-law galaxy bars - 1. Occurrence and role of single loops

NASA Astrophysics Data System (ADS)

Struck, Curtis

2018-05-01

Orbits in galaxy bars are generally complex, but simple closed loop orbits play an important role in our conceptual understanding of bars. Such orbits are found in some well-studied potentials, provide a simple model of the bar in themselves, and may generate complex orbit families. The precessing, power ellipse (p-ellipse) orbit approximation provides accurate analytic orbit fits in symmetric galaxy potentials. It remains useful for finding and fitting simple loop orbits in the frame of a rotating bar with bar-like and symmetric power-law potentials. Second-order perturbation theory yields two or fewer simple loop solutions in these potentials. Numerical integrations in the parameter space neighbourhood of perturbation solutions reveal zero or one actual loops in a range of such potentials with rising rotation curves. These loops are embedded in a small parameter region of similar, but librating orbits, which have a subharmonic frequency superimposed on the basic loop. These loops and their librating companions support annular bars. Solid bars can be produced in more complex potentials, as shown by an example with power-law indices varying with radius. The power-law potentials can be viewed as the elementary constituents of more complex potentials. Numerical integrations also reveal interesting classes of orbits with multiple loops. In two-dimensional, self-gravitating bars, with power-law potentials, single-loop orbits are very rare. This result suggests that gas bars or oval distortions are unlikely to be long-lived, and that complex orbits or three-dimensional structure must support self-gravitating stellar bars.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Düchs, Dominik; Delaney, Kris T., E-mail: kdelaney@mrl.ucsb.edu; Fredrickson, Glenn H., E-mail: ghf@mrl.ucsb.edu

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complexmore » Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.« less

A Process-Philosophical Understanding of Organizational Learning as "Wayfinding": Process, Practices and Sensitivity to Environmental Affordances

ERIC Educational Resources Information Center

Chia, Robert

2017-01-01

Purpose: This paper aims to articulate a practice-based, non-cognitivist approach to organizational learning. Design/methodology/approach: This paper explores the potential contribution of a process-based "practice turn" in social theory for understanding organizational learning. Findings: In complex, turbulent environments, robust…

The Diversity Project: An Ethnography of Social Justice Experiential Education Programming

ERIC Educational Resources Information Center

Vernon, Franklin

2016-01-01

Whilst adventure-based experiential education traditions have long-standing claims of progressive, democratic learning potential, little research has examined practice from within democratic theories of participation and learning. Focusing on a complex network making up a disturbing interaction in an outdoor education programme, I posit forms of…

Unidimensional Interpretations for Multidimensional Test Items

ERIC Educational Resources Information Center

Kahraman, Nilufer

2013-01-01

This article considers potential problems that can arise in estimating a unidimensional item response theory (IRT) model when some test items are multidimensional (i.e., show a complex factorial structure). More specifically, this study examines (1) the consequences of model misfit on IRT item parameter estimates due to unintended minor item-level…

Engaging or Distracting: Children's Tablet Computer Use in Education

ERIC Educational Resources Information Center

McEwen, Rhonda N.; Dubé, Adam K.

2015-01-01

Communications studies and psychology offer analytical and methodological tools that when combined have the potential to bring novel perspectives on human interaction with technologies. In this study of children using simple and complex mathematics applications on tablet computers, cognitive load theory is used to answer the question: how…

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

PubMed

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 evaluation. © 2015 John Wiley & Sons Ltd.

Clinical correlates of graph theory findings in temporal lobe epilepsy.

PubMed

Haneef, Zulfi; Chiang, Sharon

2014-11-01

Temporal lobe epilepsy (TLE) is considered a brain network disorder, additionally representing the most common form of pharmaco-resistant epilepsy in adults. There is increasing evidence that seizures in TLE arise from abnormal epileptogenic networks, which extend beyond the clinico-radiologically determined epileptogenic zone and may contribute to the failure rate of 30-50% following epilepsy surgery. Graph theory allows for a network-based representation of TLE brain networks using several neuroimaging and electrophysiologic modalities, and has potential to provide clinicians with clinically useful biomarkers for diagnostic and prognostic purposes. We performed a review of the current state of graph theory findings in TLE as they pertain to localization of the epileptogenic zone, prediction of pre- and post-surgical seizure frequency and cognitive performance, and monitoring cognitive decline in TLE. Although different neuroimaging and electrophysiologic modalities have yielded occasionally conflicting results, several potential biomarkers have been characterized for identifying the epileptogenic zone, pre-/post-surgical seizure prediction, and assessing cognitive performance. For localization, graph theory measures of centrality have shown the most potential, including betweenness centrality, outdegree, and graph index complexity, whereas for prediction of seizure frequency, measures of synchronizability have shown the most potential. The utility of clustering coefficient and characteristic path length for assessing cognitive performance in TLE is also discussed. Future studies integrating data from multiple modalities and testing predictive models are needed to clarify findings and develop graph theory for its clinical utility. Copyright © 2014 British Epilepsy Association. Published by Elsevier Ltd. All rights reserved.

Clinical correlates of graph theory findings in temporal lobe epilepsy

PubMed Central

Haneef, Zulfi; Chiang, Sharon

2014-01-01

Purpose Temporal lobe epilepsy (TLE) is considered a brain network disorder, additionally representing the most common form of pharmaco-resistant epilepsy in adults. There is increasing evidence that seizures in TLE arise from abnormal epileptogenic networks, which extend beyond the clinico-radiologically determined epileptogenic zone and may contribute to the failure rate of 30–50% following epilepsy surgery. Graph theory allows for a network-based representation of TLE brain networks using several neuroimaging and electrophysiologic modalities, and has potential to provide clinicians with clinically useful biomarkers for diagnostic and prognostic purposes. Methods We performed a review of the current state of graph theory findings in TLE as they pertain to localization of the epileptogenic zone, prediction of pre- and post-surgical seizure frequency and cognitive performance, and monitoring cognitive decline in TLE. Results Although different neuroimaging and electrophysiologic modalities have yielded occasionally conflicting results, several potential biomarkers have been characterized for identifying the epileptogenic zone, pre-/post-surgical seizure prediction, and assessing cognitive performance. For localization, graph theory measures of centrality have shown the most potential, including betweenness centrality, outdegree, and graph index complexity, whereas for prediction of seizure frequency, measures of synchronizability have shown the most potential. The utility of clustering coefficient and characteristic path length for assessing cognitive performance in TLE is also discussed. Conclusions Future studies integrating data from multiple modalities and testing predictive models are needed to clarify findings and develop graph theory for its clinical utility. PMID:25127370

Operational Shock Complexity Theory

DTIC Science & Technology

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... Leadership Complexity theory affects the training of leaders. With the enemy system able to develop its complexity either through interaction with US

Moral Complexity: The Fatal Attraction of Truthiness and the Importance of Mature Moral Functioning.

PubMed

Narvaez, Darcia

2010-03-01

Recently, intuitionist theories have been effective in capturing the academic discourse about morality. Intuitionist theories, like rationalist theories, offer important but only partial understanding of moral functioning. Both can be fallacious and succumb to truthiness: the attachment to one's opinions because they "feel right," potentially leading to harmful action or inaction. Both intuition and reasoning are involved in deliberation and expertise. Both are malleable from environmental and educational influence, making questions of normativity-which intuitions and reasoning skills to foster-of utmost importance. Good intuition and reasoning inform mature moral functioning, which needs to include capacities that promote sustainable human well-being. Individual capacities for habituated empathic concern and moral metacognition-moral locus of control, moral self-regulation, and moral self-reflection-comprise mature moral functioning, which also requires collective capacities for moral dialogue and moral institutions. These capacities underlie moral innovation and are necessary for solving the complex challenges humanity faces. © The Author(s) 2010.

Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

PubMed

Seo, Dong-Kyun

2007-11-14

We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

Catalytic dimer nanomotors: continuum theory and microscopic dynamics.

PubMed

Reigh, Shang Yik; Kapral, Raymond

2015-04-28

Synthetic chemically-powered motors with various geometries have potentially new applications involving dynamics on very small scales. Self-generated concentration and fluid flow fields, which depend on geometry, play essential roles in motor dynamics. Sphere-dimer motors, comprising linked catalytic and noncatalytic spheres, display more complex versions of such fields, compared to the often-studied spherical Janus motors. By making use of analytical continuum theory and particle-based simulations we determine the concentration fields, and both the complex structure of the near-field and point-force dipole nature of the far-field behavior of the solvent velocity field that are important for studies of collective motor motion. We derive the dependence of motor velocity on geometric factors such as sphere size and dimer bond length and, thus, show how to construct motors with specific characteristics.

Computational studies of molecular charge transfer complexes of heterocyclic 4-methylepyridine-2-azomethine-p-benzene derivatives with picric acid and m-dinitrobenzene.

PubMed

Al-Harbi, L M; El-Mossalamy, E H; Obaid, A Y; Al-Jedaani, A H

2014-01-01

Charge transfer complexes of substituted aryl Schiff bases as donors with picric acid and m-dinitrobenzene as acceptors were investigated by using computational analysis calculated by Configuration Interaction Singles Hartree-Fock (CIS-HF) at standard 6-31G∗ basis set and Time-Dependent Density-Functional Theory (TD-DFT) levels of theory at standard 6-31G∗∗ basis set, infrared spectra, visible and nuclear magnetic resonance spectra are investigated. The optimized geometries and vibrational frequencies were evaluated. The energy and oscillator strength were calculated by Configuration Interaction Singles Hartree-Fock method (CIS-HF) and the Time-Dependent Density-Functional Theory (TD-DFT) results. Electronic properties, such as HOMO and LUMO energies and band gaps of CTCs set, were studied by the Time-Dependent density functional theory with Becke-Lee-Young-Parr (B3LYP) composite exchange correlation functional and by Configuration Interaction Singles Hartree-Fock method (CIS-HF). The ionization potential Ip and electron affinity EA were calculated by PM3, HF and DFT methods. The columbic force was calculated theoretically by using (CIS-HF and TD-DFT) methods. This study confirms that the theoretical calculation of vibrational frequencies for (aryl Schiff bases--(m-dinitrobenzene and picric acid)) complexes are quite useful for the vibrational assignment and for predicting new vibrational frequencies. Copyright © 2013 Elsevier B.V. All rights reserved.

Dannie Heineman Prize for Mathematical Physics: Applying mathematical techniques to solve important problems in quantum theory

NASA Astrophysics Data System (ADS)

Bender, Carl

2017-01-01

The theory of complex variables is extremely useful because it helps to explain the mathematical behavior of functions of a real variable. Complex variable theory also provides insight into the nature of physical theories. For example, it provides a simple and beautiful picture of quantization and it explains the underlying reason for the divergence of perturbation theory. By using complex-variable methods one can generalize conventional Hermitian quantum theories into the complex domain. The result is a new class of parity-time-symmetric (PT-symmetric) theories whose remarkable physical properties have been studied and verified in many recent laboratory experiments.

Visual complexity: a review.

PubMed

Donderi, Don C

2006-01-01

The idea of visual complexity, the history of its measurement, and its implications for behavior are reviewed, starting with structuralism and Gestalt psychology at the beginning of the 20th century and ending with visual complexity theory, perceptual learning theory, and neural circuit theory at the beginning of the 21st. Evidence is drawn from research on single forms, form and texture arrays and visual displays. Form complexity and form probability are shown to be linked through their reciprocal relationship in complexity theory, which is in turn shown to be consistent with recent developments in perceptual learning and neural circuit theory. Directions for further research are suggested.

Using Complexity Theory to Guide Medical School Evaluations.

PubMed

Jorm, Christine; Roberts, Chris

2018-03-01

Contemporary medical school evaluations are narrow in focus and often do not consider the wider systems implications of the relationship between learning and teaching, research, clinical care, and community engagement. The result is graduates who lack the necessary knowledge and skills for the modern health care system and an educational system that is limited in its ability to learn and change.To address this issue, the authors apply complexity theory to medical school evaluation, using four key factors-nesting, diversity, self-organization, and emergent outcomes. To help medical educators apply this evaluation approach in their own settings, the authors offer two tools-a modified program logic model and sensemaking. In sensemaking, they use the organic metaphor of the medical school as a neuron situated within a complex neural network to enable medical educators to reframe the way they think about program evaluation. The authors then offer practical guidance for applying this model, including describing the example of addressing graduates' engagement in the health care system. The authors consider the input of teachers, the role of culture and curriculum, and the clinical care system in this example.Medical school evaluation is reframed as an improvement science for complex social interventions (medical school is such an intervention) in this model. With complexity theory's focus on emergent outcomes, evaluation takes on a new focus, reimagining medical students as reaching their future potential as change agents, who transform health systems and the lives of patients.

Anion-π aromatic neutral tweezers complexes: are they stable in polar solvents?

PubMed

Sánchez-Lozano, Marta; Otero, Nicolás; Hermida-Ramón, Jose M; Estévez, Carlos M; Mandado, Marcos

2011-03-17

The impact of the solvent environment on the stabilization of the complexes formed by fluorine (T-F) and cyanide (T-CN) substituted tweezers with halide anions has been investigated theoretically. The study was carried out using computational methodologies based on density functional theory (DFT) and symmetry adapted perturbation theory (SAPT). Interaction energies were obtained at the M05-2X/6-31+G* level. The obtained results show a large stability of the complexes in solvents with large dielectric constant and prove the suitability of these molecular tweezers as potential hosts for anion recognition in solution. A detailed analysis of the effects of the solvent on the electron withdrawing ability of the substituents and its influence on the complex stability has been performed. In particular, the interaction energy in solution was split up into intermonomer and solvent-complex terms. In turn, the intermonomer interaction energy was partitioned into electrostatic, exchange, and polarization terms. Polar resonance structures in T-CN complexes are favored by polar solvents, giving rise to a stabilization of the intermonomer interaction, the opposite is found for T-F complexes. The solvent-complex energy increases with the polarity of the solvent in T-CN complexes, nonetheless the energy reaches a maximum and then decreases slowly in T-F complexes. An electron density analysis was also performed before and after complexation, providing an explanation to the trends followed by the interaction energies and their different components in solution.

Effective field theories for van der Waals interactions

NASA Astrophysics Data System (ADS)

Brambilla, Nora; Shtabovenko, Vladyslav; Tarrús Castellà, Jaume; Vairo, Antonio

2017-06-01

Van der Waals interactions between two neutral but polarizable systems at a separation R much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular and condensed matter physics to strong interactions and gravity. In this paper, we reexamine the dispersive van der Waals interactions between two hydrogen atoms. The novelty of the analysis resides in the usage of nonrelativistic effective field theories of quantum electrodynamics. In this framework, the van der Waals potential acquires the meaning of a matching coefficient in an effective field theory, dubbed van der Waals effective field theory, suited to describe the low-energy dynamics of an atom pair. It may be computed systematically as a series in R times some typical atomic scale and in the fine-structure constant α . The van der Waals potential gets short-range contributions and radiative corrections, which we compute in dimensional regularization and renormalize here for the first time. Results are given in d space-time dimensions. One can distinguish among different regimes depending on the relative size between 1 /R and the typical atomic bound-state energy, which is of order m α2. Each regime is characterized by a specific hierarchy of scales and a corresponding tower of effective field theories. The short-distance regime is characterized by 1 /R ≫m α2 and the leading-order van der Waals potential is the London potential. We also compute next-to-next-to-next-to-leading-order corrections. In the long-distance regime we have 1 /R ≪m α2. In this regime, the van der Waals potential contains contact terms, which are parametrically larger than the Casimir-Polder potential that describes the potential at large distances. In the effective field theory, the Casimir-Polder potential counts as a next-to-next-to-next-to-leading-order effect. In the intermediate-distance regime, 1 /R ˜m α2, a significantly more complex potential is obtained. We compare this exact result with the two previous limiting cases. We conclude by commenting on the van der Waals interactions in the hadronic case.

Spacetime algebra as a powerful tool for electromagnetism

NASA Astrophysics Data System (ADS)

Dressel, Justin; Bliokh, Konstantin Y.; Nori, Franco

2015-08-01

We present a comprehensive introduction to spacetime algebra that emphasizes its practicality and power as a tool for the study of electromagnetism. We carefully develop this natural (Clifford) algebra of the Minkowski spacetime geometry, with a particular focus on its intrinsic (and often overlooked) complex structure. Notably, the scalar imaginary that appears throughout the electromagnetic theory properly corresponds to the unit 4-volume of spacetime itself, and thus has physical meaning. The electric and magnetic fields are combined into a single complex and frame-independent bivector field, which generalizes the Riemann-Silberstein complex vector that has recently resurfaced in studies of the single photon wavefunction. The complex structure of spacetime also underpins the emergence of electromagnetic waves, circular polarizations, the normal variables for canonical quantization, the distinction between electric and magnetic charge, complex spinor representations of Lorentz transformations, and the dual (electric-magnetic field exchange) symmetry that produces helicity conservation in vacuum fields. This latter symmetry manifests as an arbitrary global phase of the complex field, motivating the use of a complex vector potential, along with an associated transverse and gauge-invariant bivector potential, as well as complex (bivector and scalar) Hertz potentials. Our detailed treatment aims to encourage the use of spacetime algebra as a readily available and mature extension to existing vector calculus and tensor methods that can greatly simplify the analysis of fundamentally relativistic objects like the electromagnetic field.

Complex network theory for the identification and assessment of candidate protein targets.

PubMed

McGarry, Ken; McDonald, Sharon

2018-06-01

In this work we use complex network theory to provide a statistical model of the connectivity patterns of human proteins and their interaction partners. Our intention is to identify important proteins that may be predisposed to be potential candidates as drug targets for therapeutic interventions. Target proteins usually have more interaction partners than non-target proteins, but there are no hard-and-fast rules for defining the actual number of interactions. We devise a statistical measure for identifying hub proteins, we score our target proteins with gene ontology annotations. The important druggable protein targets are likely to have similar biological functions that can be assessed for their potential therapeutic value. Our system provides a statistical analysis of the local and distant neighborhood protein interactions of the potential targets using complex network measures. This approach builds a more accurate model of drug-to-target activity and therefore the likely impact on treating diseases. We integrate high quality protein interaction data from the HINT database and disease associated proteins from the DrugTarget database. Other sources include biological knowledge from Gene Ontology and drug information from DrugBank. The problem is a very challenging one since the data is highly imbalanced between target proteins and the more numerous nontargets. We use undersampling on the training data and build Random Forest classifier models which are used to identify previously unclassified target proteins. We validate and corroborate these findings from the available literature. Copyright © 2018 Elsevier Ltd. All rights reserved.

Comprehensive risk assessment method of catastrophic accident based on complex network properties

NASA Astrophysics Data System (ADS)

Cui, Zhen; Pang, Jun; Shen, Xiaohong

2017-09-01

On the macro level, the structural properties of the network and the electrical characteristics of the micro components determine the risk of cascading failures. And the cascading failures, as a process with dynamic development, not only the direct risk but also potential risk should be considered. In this paper, comprehensively considered the direct risk and potential risk of failures based on uncertain risk analysis theory and connection number theory, quantified uncertain correlation by the node degree and node clustering coefficient, then established a comprehensive risk indicator of failure. The proposed method has been proved by simulation on the actual power grid. Modeling a network according to the actual power grid, and verified the rationality of the proposed method.

Methodological approach and tools for systems thinking in health systems research: technical assistants' support of health administration reform in the Democratic Republic of Congo as an application.

PubMed

Ribesse, Nathalie; Bossyns, Paul; Marchal, Bruno; Karemere, Hermes; Burman, Christopher J; Macq, Jean

2017-03-01

In the field of development cooperation, interest in systems thinking and complex systems theories as a methodological approach is increasingly recognised. And so it is in health systems research, which informs health development aid interventions. However, practical applications remain scarce to date. The objective of this article is to contribute to the body of knowledge by presenting the tools inspired by systems thinking and complexity theories and methodological lessons learned from their application. These tools were used in a case study. Detailed results of this study are in process for publication in additional articles. Applying a complexity 'lens', the subject of the case study is the role of long-term international technical assistance in supporting health administration reform at the provincial level in the Democratic Republic of Congo. The Methods section presents the guiding principles of systems thinking and complex systems, their relevance and implication for the subject under study, and the existing tools associated with those theories which inspired us in the design of the data collection and analysis process. The tools and their application processes are presented in the results section, and followed in the discussion section by the critical analysis of their innovative potential and emergent challenges. The overall methodology provides a coherent whole, each tool bringing a different and complementary perspective on the system.

Joint density-functional theory for energetics and spectroscopy in complex aqueous and nonaqueous solvents

NASA Astrophysics Data System (ADS)

Gunceler, Deniz

Solvents are of great importance in many technological applications, but are difficult to study using standard, off-the-shelf ab initio electronic structure methods. This is because a single configuration of molecular positions in the solvent (a "snapshot" of the fluid) is not necessarily representative of the thermodynamic average. To obtain any thermodynamic averages (e.g. free energies), the phase space of the solvent must be sampled, typically using molecular dynamics. This greatly increases the computational cost involved in studying solvated systems. Joint density-functional theory has made its mark by being a computationally efficient yet rigorous theory by which to study solvation. It replaces the need for thermodynamic sampling with an effective continuum description of the solvent environment that is in-principle exact, computationally efficient and intuitive (easier to interpret). It has been very successful in aqueous systems, with potential applications in (among others) energy materials discovery, catalysis and surface science. In this dissertation, we develop accurate and fast joint density functional theories for complex, non-aqueous solvent enviroments, including organic solvents and room temperature ionic liquids, as well as new methods for calculating electron excitation spectra in such systems. These theories are then applied to a range of physical problems, from dendrite formation in lithium-metal batteries to the optical spectra of solvated ions.

Theoretical Perspectives on Gender in Education: The Case of Eastern and Southern Africa

NASA Astrophysics Data System (ADS)

Mannathoko, Changu

1999-11-01

In recent years, throughout Eastern and Southern Africa, there has been a proliferation of research on gender in education. It is possible to point to a wide variety of publications, courses and programmes planned and organized by universities, national governments, international organizations, non-governmental organizations and the private sector relating to this field. This article examines the feminist and gender theories underpinning all these endeavors. The theories are assessed for their potential capacity to assist in elucidating the complex relationship between gender and development within the region.

Situativity theory: a perspective on how participants and the environment can interact: AMEE Guide no. 52.

PubMed

Durning, Steven J; Artino, Anthony R

2011-01-01

Situativity theory refers to theoretical frameworks which argue that knowledge, thinking, and learning are situated (or located) in experience. The importance of context to these theories is paramount, including the unique contribution of the environment to knowledge, thinking, and learning; indeed, they argue that knowledge, thinking, and learning cannot be separated from (they are dependent upon) context. Situativity theory includes situated cognition, situated learning, ecological psychology, and distributed cognition. In this Guide, we first outline key tenets of situativity theory and then compare situativity theory to information processing theory; we suspect that the reader may be quite familiar with the latter, which has prevailed in medical education research. Contrasting situativity theory with information processing theory also serves to highlight some unique potential contributions of situativity theory to work in medical education. Further, we discuss each of these situativity theories and then relate the theories to the clinical context. Examples and illustrations for each of the theories are used throughout. We will conclude with some potential considerations for future exploration. Some implications of situativity theory include: a new way of approaching knowledge and how experience and the environment impact knowledge, thinking, and learning; recognizing that the situativity framework can be a useful tool to "diagnose" the teaching or clinical event; the notion that increasing individual responsibility and participation in a community (i.e., increasing "belonging") is essential to learning; understanding that the teaching and clinical environment can be complex (i.e., non-linear and multi-level); recognizing that explicit attention to how participants in a group interact with each other (not only with the teacher) and how the associated learning artifacts, such as computers, can meaningfully impact learning.

Setting the Context for Using Complexity Theory in Evaluation: Boundaries, Governance and Utilisation

ERIC Educational Resources Information Center

Walton, Mat

2016-01-01

Recent literature has usefully explored the application of complexity theory to evaluation. However, there is little discussion of the contextual conditions in applying complexity theory. Drawing upon a single complexity-consistent public health programme evaluation and subsequent policy decisions, this paper considers how programme framing and…

Finding equilibrium in the spatiotemporal chaos of the complex Ginzburg-Landau equation

NASA Astrophysics Data System (ADS)

Ballard, Christopher C.; Esty, C. Clark; Egolf, David A.

2016-11-01

Equilibrium statistical mechanics allows the prediction of collective behaviors of large numbers of interacting objects from just a few system-wide properties; however, a similar theory does not exist for far-from-equilibrium systems exhibiting complex spatial and temporal behavior. We propose a method for predicting behaviors in a broad class of such systems and apply these ideas to an archetypal example, the spatiotemporal chaotic 1D complex Ginzburg-Landau equation in the defect chaos regime. Building on the ideas of Ruelle and of Cross and Hohenberg that a spatiotemporal chaotic system can be considered a collection of weakly interacting dynamical units of a characteristic size, the chaotic length scale, we identify underlying, mesoscale, chaotic units and effective interaction potentials between them. We find that the resulting equilibrium Takahashi model accurately predicts distributions of particle numbers. These results suggest the intriguing possibility that a class of far-from-equilibrium systems may be well described at coarse-grained scales by the well-established theory of equilibrium statistical mechanics.

Finding equilibrium in the spatiotemporal chaos of the complex Ginzburg-Landau equation.

PubMed

Ballard, Christopher C; Esty, C Clark; Egolf, David A

2016-11-01

Equilibrium statistical mechanics allows the prediction of collective behaviors of large numbers of interacting objects from just a few system-wide properties; however, a similar theory does not exist for far-from-equilibrium systems exhibiting complex spatial and temporal behavior. We propose a method for predicting behaviors in a broad class of such systems and apply these ideas to an archetypal example, the spatiotemporal chaotic 1D complex Ginzburg-Landau equation in the defect chaos regime. Building on the ideas of Ruelle and of Cross and Hohenberg that a spatiotemporal chaotic system can be considered a collection of weakly interacting dynamical units of a characteristic size, the chaotic length scale, we identify underlying, mesoscale, chaotic units and effective interaction potentials between them. We find that the resulting equilibrium Takahashi model accurately predicts distributions of particle numbers. These results suggest the intriguing possibility that a class of far-from-equilibrium systems may be well described at coarse-grained scales by the well-established theory of equilibrium statistical mechanics.

Does Poor Handwriting Conceal Literacy Potential in Primary School Children?

ERIC Educational Resources Information Center

McCarney, Debra; Peters, Lynne; Jackson, Sarah; Thomas, Marie; Kirby, Amanda

2013-01-01

Handwriting is a complex skill that, despite increasing use of computers, still plays a vital role in education. It is assumed that children will master letter formation at a relatively early stage in their school life, with handwriting fluency developing steadily until automaticity is attained. The capacity theory of writing suggests that as…

Bioscience and the Sociology of Education: The Case for Biosocial Education

ERIC Educational Resources Information Center

Youdell, Deborah

2017-01-01

This article makes a case for biosocial education as a field of research and as a potential framework for education practice. The article engages with sociology of education's contemporary interests in embodiment and affect, the possibilities offered by concept studies, and uses of assemblage and complexity theory for thinking about educational…

Music on the Move: Methodological Applications of Bernstein's Concepts in a Secondary School Music Context

ERIC Educational Resources Information Center

McPhail, Graham J.

2016-01-01

In 2002 Parlo Singh outlined Bernstein's theory of the pedagogic device, elaborating the potential in Bernstein's complex theoretical framework for empirical research. In particular, Singh suggests that Bernstein's concepts provide the means of making explicit the macro and micro structuring of knowledge into pedagogic communication. More…

Constructed Narratives: Situating Theatre for Young Audiences in the United States.

ERIC Educational Resources Information Center

van de Water, Manon

2000-01-01

Focuses on the historical discourse (a complex interaction of social, cultural, ideological, and esthetic forces) that constructed theatre for young audiences in the United States. Examines the real and potential impact of post modern and positivist theories in reexamining these traditional narratives, shedding light on how and why the field…

Management applications of discontinuity theory | Science ...

EPA Pesticide Factsheets

1.Human impacts on the environment are multifaceted and can occur across distinct spatiotemporal scales. Ecological responses to environmental change are therefore difficult to predict, and entail large degrees of uncertainty. Such uncertainty requires robust tools for management to sustain ecosystem goods and services and maintain resilient ecosystems. 2.We propose an approach based on discontinuity theory that accounts for patterns and processes at distinct spatial and temporal scales, an inherent property of ecological systems. Discontinuity theory has not been applied in natural resource management and could therefore improve ecosystem management because it explicitly accounts for ecological complexity. 3.Synthesis and applications. We highlight the application of discontinuity approaches for meeting management goals. Specifically, discontinuity approaches have significant potential to measure and thus understand the resilience of ecosystems, to objectively identify critical scales of space and time in ecological systems at which human impact might be most severe, to provide warning indicators of regime change, to help predict and understand biological invasions and extinctions and to focus monitoring efforts. Discontinuity theory can complement current approaches, providing a broader paradigm for ecological management and conservation This manuscript provides insight on using discontinuity approaches to aid in managing complex ecological systems. In part

In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes.

PubMed

Martínez, Juan Pablo; Vummaleti, Sai Vikrama Chaitanya; Falivene, Laura; Nolan, Steven P; Cavallo, Luigi; Solà, Miquel; Poater, Albert

2016-05-04

Density functional theory calculations have been used to explore the potential of Ru-based complexes with 1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene (SIMes) ligand backbone (A) being modified in silico by the insertion of a C60 molecule (B and C), as olefin metathesis catalysts. To this end, we investigated the olefin metathesis reaction catalyzed by complexes A, B, and C using ethylene as the substrate, focusing mainly on the thermodynamic stability of all possible reaction intermediates. Our results suggest that complex B bearing an electron-withdrawing N-heterocyclic carbene improves the performance of unannulated complex A. The efficiency of complex B is only surpassed by complex A when the backbone of the N-heterocyclic carbene of complex A is substituted by two amino groups. The particular performance of complexes B and C has to be attributed to electronic factors, that is, the electronic-donating capacity of modified SIMes ligand rather than steric effects, because the latter are predicted to be almost identical for complexes B and C when compared to those of A. Overall, this study indicates that such Ru-based complexes B and C might have the potential to be effective olefin metathesis catalysts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantifying the adaptive cycle

USGS Publications Warehouse

Angeler, David G.; Allen, Craig R.; Garmestani, Ahjond S.; Gunderson, Lance H.; Hjerne, Olle; Winder, Monika

2015-01-01

The adaptive cycle was proposed as a conceptual model to portray patterns of change in complex systems. Despite the model having potential for elucidating change across systems, it has been used mainly as a metaphor, describing system dynamics qualitatively. We use a quantitative approach for testing premises (reorganisation, conservatism, adaptation) in the adaptive cycle, using Baltic Sea phytoplankton communities as an example of such complex system dynamics. Phytoplankton organizes in recurring spring and summer blooms, a well-established paradigm in planktology and succession theory, with characteristic temporal trajectories during blooms that may be consistent with adaptive cycle phases. We used long-term (1994–2011) data and multivariate analysis of community structure to assess key components of the adaptive cycle. Specifically, we tested predictions about: reorganisation: spring and summer blooms comprise distinct community states; conservatism: community trajectories during individual adaptive cycles are conservative; and adaptation: phytoplankton species during blooms change in the long term. All predictions were supported by our analyses. Results suggest that traditional ecological paradigms such as phytoplankton successional models have potential for moving the adaptive cycle from a metaphor to a framework that can improve our understanding how complex systems organize and reorganize following collapse. Quantifying reorganization, conservatism and adaptation provides opportunities to cope with the intricacies and uncertainties associated with fast ecological change, driven by shifting system controls. Ultimately, combining traditional ecological paradigms with heuristics of complex system dynamics using quantitative approaches may help refine ecological theory and improve our understanding of the resilience of ecosystems.

Quantifying the Adaptive Cycle.

PubMed

Angeler, David G; Allen, Craig R; Garmestani, Ahjond S; Gunderson, Lance H; Hjerne, Olle; Winder, Monika

2015-01-01

The adaptive cycle was proposed as a conceptual model to portray patterns of change in complex systems. Despite the model having potential for elucidating change across systems, it has been used mainly as a metaphor, describing system dynamics qualitatively. We use a quantitative approach for testing premises (reorganisation, conservatism, adaptation) in the adaptive cycle, using Baltic Sea phytoplankton communities as an example of such complex system dynamics. Phytoplankton organizes in recurring spring and summer blooms, a well-established paradigm in planktology and succession theory, with characteristic temporal trajectories during blooms that may be consistent with adaptive cycle phases. We used long-term (1994-2011) data and multivariate analysis of community structure to assess key components of the adaptive cycle. Specifically, we tested predictions about: reorganisation: spring and summer blooms comprise distinct community states; conservatism: community trajectories during individual adaptive cycles are conservative; and adaptation: phytoplankton species during blooms change in the long term. All predictions were supported by our analyses. Results suggest that traditional ecological paradigms such as phytoplankton successional models have potential for moving the adaptive cycle from a metaphor to a framework that can improve our understanding how complex systems organize and reorganize following collapse. Quantifying reorganization, conservatism and adaptation provides opportunities to cope with the intricacies and uncertainties associated with fast ecological change, driven by shifting system controls. Ultimately, combining traditional ecological paradigms with heuristics of complex system dynamics using quantitative approaches may help refine ecological theory and improve our understanding of the resilience of ecosystems.

51V solid-state NMR and density functional theory studies of vanadium environments in V(V)O2 dipicolinic acid complexes

NASA Astrophysics Data System (ADS)

Bolte, Stephanie E.; Ooms, Kristopher J.; Polenova, Tatyana; Baruah, Bharat; Crans, Debbie C.; Smee, Jason J.

2008-02-01

V51 solid-state NMR and density functional theory (DFT) investigations are reported for a series of pentacoordinate dioxovanadium(V)-dipicolinate [V(V )O2-dipicolinate] and heptacoordinate aquahydroxylamidooxovanadium(V)-dipicolinate [V(V)O-dipicolinate] complexes. These compounds are of interest because of their potency as phosphatase inhibitors as well as their insulin enhancing properties and potential for the treatment of diabetes. Experimental solid-state NMR results show that the electric field gradient tensors in the V(V )O2-dipicolinate derivatives are affected significantly by substitution on the dipicolinate ring and range from 5.8to8.3MHz. The chemical shift anisotropies show less dramatic variations with respect to the ligand changes and range between -550 and -600ppm. To gain insights on the origins of the NMR parameters, DFT calculations were conducted for an extensive series of the V(V )O2- and V(V)O-dipicolinate complexes. To assess the level of theory required for the accurate calculation of the V51 NMR parameters, different functionals, basis sets, and structural models were explored in the DFT study. It is shown that the original x-ray crystallographic geometries, including all counterions and solvation water molecules within 5Å of the vanadium, lead to the most accurate results. The choice of the functional and the basis set at a high level of theory has a relatively minor impact on the outcome of the chemical shift anisotropy calculations; however, the use of large basis sets is necessary for accurate calculations of the quadrupole coupling constants for several compounds of the V(V )O2 series. These studies demonstrate that even though the vanadium compounds under investigations exhibit distorted trigonal bipyramidal coordination geometry, they have a "perfect" trigonal bipyramidal electronic environment. This observation could potentially explain why vanadate and vanadium(V) adducts are often recognized as potent transition state analogs.

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

ERIC Educational Resources Information Center

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)…

Taxonomy for complexity theory in the context of maternity care.

PubMed

Nieuwenhuijze, Marianne; Downe, Soo; Gottfreðsdóttir, Helga; Rijnders, Marlies; du Preez, Antoinette; Vaz Rebelo, Piedade

2015-09-01

The linear focus of 'normal science' is unable to adequately 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 complexity theory in the context of health care is lacking. This paper aims to build a taxonomy based on the key complexity theory components that have been used in publications on complexity theory and health care, and to explore their explanatory power for health care system behaviour, specifically for maternity care. A search strategy was devised in PubMed and 31 papers were identified as relevant for the taxonomy. The final taxonomy for complexity theory included and defined 11 components. The use of waterbirth and the impact of the Term Breech trial showed that each of the components of our taxonomy has utility in helping to understand how these techniques became widely adopted. It is not just the components themselves that characterise a complex system but also the dynamics between them. Copyright © 2015 Elsevier Ltd. All rights reserved.

Contribution of the Multi Attribute Value Theory to conflict resolution in groundwater management. Application to the Mancha Oriental groundwater system, Spain

NASA Astrophysics Data System (ADS)

Apperl, B.; Andreu, J.; Karjalainen, T. P.; Pulido-Velazquez, M.

2014-09-01

The implementation of the EU Water Framework Directive demands participatory water resource management approaches. Decision making in groundwater quantity and quality management is complex because of the existence of many independent actors, heterogeneous stakeholder interests, multiple objectives, different potential policies, and uncertain outcomes. Conflicting stakeholder interests have been often identified as an impediment to the realization and success of water regulations and policies. The management of complex groundwater systems requires clarifying stakeholders' positions (identifying stakeholders preferences and values), improving transparency with respect to outcomes of alternatives, and moving the discussion from the selection of alternatives towards definition of fundamental objectives (value-thinking approach), what facilitates negotiation. The aims of the study are to analyse the potential of the multi attribute value theory for conflict resolution in groundwater management and to evaluate the benefit of stakeholder incorporation in the different stages of the planning process to find an overall satisfying solution for groundwater management. The research was conducted in the Mancha Oriental groundwater system (Spain), subject to an intensive use of groundwater for irrigation. A complex set of objectives and attributes were defined, and the management alternatives were created by a combination of different fundamental actions, considering different implementation stages and future changes in water resources availability. Interviews were conducted with representative stakeholder groups using an interactive platform, showing simultaneously the consequences of changes of preferences to the alternative ranking. Results show that the acceptation of alternatives depends strongly on the combination of measures and the implementation stages. Uncertainties of the results were notable but did not influence heavily on the alternative ranking. The expected reduction of future groundwater resources by climate change increases the conflict potential. The implementation of the method to a very complex case study, with many conflicting objectives and alternatives and uncertain outcomes, including future scenarios under water limiting conditions, illustrate the potential of the method for supporting management decisions.

Contribution of the multi-attribute value theory to conflict resolution in groundwater management - application to the Mancha Oriental groundwater system, Spain

NASA Astrophysics Data System (ADS)

Apperl, B.; Pulido-Velazquez, M.; Andreu, J.; Karjalainen, T. P.

2015-03-01

The implementation of the EU Water Framework Directive demands participatory water resource management approaches. Decision making in groundwater quantity and quality management is complex because of the existence of many independent actors, heterogeneous stakeholder interests, multiple objectives, different potential policies, and uncertain outcomes. Conflicting stakeholder interests have often been identified as an impediment to the realisation and success of water regulations and policies. The management of complex groundwater systems requires the clarification of stakeholders' positions (identifying stakeholder preferences and values), improving transparency with respect to outcomes of alternatives, and moving the discussion from the selection of alternatives towards the definition of fundamental objectives (value-thinking approach), which facilitates negotiation. The aims of the study are to analyse the potential of the multi-attribute value theory for conflict resolution in groundwater management and to evaluate the benefit of stakeholder incorporation into the different stages of the planning process, to find an overall satisfying solution for groundwater management. The research was conducted in the Mancha Oriental groundwater system (Spain), subject to intensive use of groundwater for irrigation. A complex set of objectives and attributes was defined, and the management alternatives were created by a combination of different fundamental actions, considering different implementation stages and future changes in water resource availability. Interviews were conducted with representative stakeholder groups using an interactive platform, showing simultaneously the consequences of changes in preferences to the alternative ranking. Results show that the approval of alternatives depends strongly on the combination of measures and the implementation stages. Uncertainties in the results were notable, but did not influence the alternative ranking heavily. The expected reduction in future groundwater resources by climate change increases the conflict potential. The implementation of the method in a very complex case study, with many conflicting objectives and alternatives and uncertain outcomes, including future scenarios under water limiting conditions, illustrates the potential of the method for supporting management decisions.

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

ERIC Educational Resources Information Center

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,…

Implementation of Complexity Analyzing Based on Additional Effect

NASA Astrophysics Data System (ADS)

Zhang, Peng; Li, Na; Liang, Yanhong; Liu, Fang

According to the Complexity Theory, there is complexity in the system when the functional requirement is not be satisfied. There are several study performances for Complexity Theory based on Axiomatic Design. However, they focus on reducing the complexity in their study and no one focus on method of analyzing the complexity in the system. Therefore, this paper put forth a method of analyzing the complexity which is sought to make up the deficiency of the researches. In order to discussing the method of analyzing the complexity based on additional effect, this paper put forth two concepts which are ideal effect and additional effect. The method of analyzing complexity based on additional effect combines Complexity Theory with Theory of Inventive Problem Solving (TRIZ). It is helpful for designers to analyze the complexity by using additional effect. A case study shows the application of the process.

Complexes of DNA bases and Watson-Crick base pairs interaction with neutral silver Agn (n = 8, 10, 12) clusters: a DFT and TDDFT study.

PubMed

Srivastava, Ruby

2018-03-01

We study the binding of the neutral Ag n (n = 8, 10, 12) to the DNA base-adenine (A), guanine (G) and Watson-Crick -adenine-thymine, guanine-cytosine pairs. Geometries of complexes were optimized at the DFT level using the hybrid B3LYP functional. LANL2DZ effective core potential was used for silver and 6-31 + G ** was used for all other atoms. NBO charges were analyzed using the Natural population analysis. The absorption properties of Ag n -A,G/WC complexes were also studied using time-dependent density functional theory. The absorption spectra for these complexes show wavelength in the visible region. It was revealed that silver clusters interact more strongly with WC pairs than with isolated DNA complexes. Furthermore, it was found that the electronic charge transferred from silver to isolated DNA clusters are less than the electronic charge transferred from silver to the Ag n -WC complexes. The vertical ionization potential, vertical electron affinity, hardness, and electrophilicity index of Ag n -DNA/WC complexes have also been discussed.

Positive feelings facilitate working memory and complex decision making among older adults.

PubMed

Carpenter, Stephanie M; Peters, Ellen; Västfjäll, Daniel; Isen, Alice M

2013-01-01

The impact of induced mild positive feelings on working memory and complex decision making among older adults (aged 63-85) was examined. Participants completed a computer administered card task in which participants could win money if they chose from "gain" decks and lose money if they chose from "loss" decks. Individuals in the positive-feeling condition chose better than neutral-feeling participants and earned more money overall. Participants in the positive-feeling condition also demonstrated improved working-memory capacity. These effects of positive-feeling induction have implications for affect theory, as well as, potentially, practical implications for people of all ages dealing with complex decisions.

Lineshape theory of pigment-protein complexes: How the finite relaxation time of nuclei influences the exciton relaxation-induced lifetime broadening

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dinh, Thanh-Chung; Renger, Thomas, E-mail: thomas.renger@jku.at

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. Somore » 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, Redfield theory still provides a numerically efficient alternative to NeMoR theory. At higher temperatures, we suggest to use NeMoR theory, because it has the same numerical costs as modified Redfield theory, but is more accurate.« less

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

NASA Astrophysics Data System (ADS)

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.

Four-dimensional \\mathcal{N} = 2 supersymmetric theory with boundary as a two-dimensional complex Toda theory

NASA Astrophysics Data System (ADS)

Luo, Yuan; Tan, Meng-Chwan; Vasko, Petr; Zhao, Qin

2017-05-01

We perform a series of dimensional reductions of the 6d, \\mathcal{N} = (2, 0) SCFT on S 2 × Σ × I × S 1 down to 2d on Σ. The reductions are performed in three steps: (i) a reduction on S 1 (accompanied by a topological twist along Σ) leading to a supersymmetric Yang-Mills theory on S 2 × Σ × I, (ii) a further reduction on S 2 resulting in a complex Chern-Simons theory defined on Σ × I, with the real part of the complex Chern-Simons level being zero, and the imaginary part being proportional to the ratio of the radii of S 2 and S 1, and (iii) a final reduction to the boundary modes of complex Chern-Simons theory with the Nahm pole boundary condition at both ends of the interval I, which gives rise to a complex Toda CFT on the Riemann surface Σ. As the reduction of the 6d theory on Σ would give rise to an \\mathcal{N} = 2 supersymmetric theory on S 2 × I × S 1, our results imply a 4d-2d duality between four-dimensional \\mathcal{N} = 2 supersymmetric theory with boundary and two-dimensional complex Toda theory.

Clinical quality needs complex adaptive systems and machine learning.

PubMed

Marsland, Stephen; Buchan, Iain

2004-01-01

The vast increase in clinical data has the potential to bring about large improvements in clinical quality and other aspects of healthcare delivery. However, such benefits do not come without cost. The analysis of such large datasets, particularly where the data may have to be merged from several sources and may be noisy and incomplete, is a challenging task. Furthermore, the introduction of clinical changes is a cyclical task, meaning that the processes under examination operate in an environment that is not static. We suggest that traditional methods of analysis are unsuitable for the task, and identify complexity theory and machine learning as areas that have the potential to facilitate the examination of clinical quality. By its nature the field of complex adaptive systems deals with environments that change because of the interactions that have occurred in the past. We draw parallels between health informatics and bioinformatics, which has already started to successfully use machine learning methods.

Generative Models of Segregation: Investigating Model-Generated Patterns of Residential Segregation by Ethnicity and Socioeconomic Status

PubMed Central

Fossett, Mark

2011-01-01

This paper considers the potential for using agent models to explore theories of residential segregation in urban areas. Results of generative experiments conducted using an agent-based simulation of segregation dynamics document that varying a small number of model parameters representing constructs from urban-ecological theories of segregation can generate a wide range of qualitatively distinct and substantively interesting segregation patterns. The results suggest how complex, macro-level patterns of residential segregation can arise from a small set of simple micro-level social dynamics operating within particular urban-demographic contexts. The promise and current limitations of agent simulation studies are noted and optimism is expressed regarding the potential for such studies to engage and contribute to the broader research literature on residential segregation. PMID:21379372

Self-Regulation and Mechanisms of Action in Psychotherapy: A Theory-Based Translational Perspective

PubMed Central

Strauman, Timothy J.; Goetz, Elena L.; Detloff, Allison M.; MacDuffie, Katherine E.; Zaunmüller, Luisa; Lutz, Wolfgang

2012-01-01

Psychotherapy is a complex, multi-layered process with the potential to bring about changes at multiple levels of functioning, from the neurobiology of the brain to the individual’s role in the social world. Although studies of the mechanisms by which psychotherapy leads to change continue to appear, there remains much to be learned about how psychological interventions work. To guide explorations of how and for whom particular treatment approaches lead to change, researchers can rely on theory to identify potential loci for change and on translational research methods to integrate basic behavioral science and neuroscience with clinical science. In this article, we describe research linking individual differences in the self-regulation of personal goal pursuit with the etiology and treatment of mood disorders. The research draws upon regulatory focus theory as a model of self-regulation and on microintervention designs – controlled laboratory investigations of a specific therapeutic technique – to generate and test hypotheses about how psychological interventions can help to reverse maladaptive self-regulatory processes. PMID:23072383

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowedmore » us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.« less

Density functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex.

PubMed

Latifi, Reza; Bagherzadeh, Mojtaba; Milne, Bruce F; Jaspars, Marcel; de Visser, Sam P

2008-12-01

In this work we present results of density functional theory (DFT) calculations on dicopper patellamides and their affinity for molecular oxygen and carbonate. Patellamides are cyclic octapeptides that are produced by a cyanobacterium, and may show promise as therapeutics. Thus, carbonate binding to a dicopper patellamide center gives a stable cyclic octapeptide with a twist of almost 90 degrees . The system exists in close-lying open-shell singlet and triplet spin states with two unpaired electrons in orthogonal sigma* orbitals on each metal center. Subsequently, we replaced carbonate with dioxygen and found a stable Cu2(mu-O)2 diamond shaped patellamide core. In this structure the original dioxygen bond is significantly weakened to essentially a single bond, which should enable the system to transfer these oxygen atoms to substrates. We predicted the IR and Raman spectra of the Cu2(mu-O)2 diamond shaped patellamide structure using density functional theory and found a considerable isotope effect on the O-O stretch vibration for 16O2 versus 18O2 bound structures. Our studies reveal that carbonate forms an extremely stable complex with dicopper patellamide, but that additional molecular oxygen to this system does not give a potential oxidant. Therefore, it is more likely that carbonate prepares the system for dioxygen binding by folding it into the correct configuration followed in the proposed catalytic cycle by a protonation event preceding dioxygen binding to enable the system to reorganize to form a stable Cu2(mu-O)2-patellamide cluster. Alternatively, carbonate may act as an inhibitor that blocks the catalytic activity of the system. It is anticipated that the Cu2(mu-O)2-patellamide structure is a potential active oxidant of the dicopper patellamide complex.

Derivation of a generalized Schrödinger equation from the theory of scale relativity

NASA Astrophysics Data System (ADS)

Chavanis, Pierre-Henri

2017-06-01

Using Nottale's theory of scale relativity relying on a fractal space-time, we derive a generalized Schrödinger equation taking into account the interaction of the system with the external environment. This equation describes the irreversible evolution of the system towards a static quantum state. We first interpret the scale-covariant equation of dynamics stemming from Nottale's theory as a hydrodynamic viscous Burgers equation for a potential flow involving a complex velocity field and an imaginary viscosity. We show that the Schrödinger equation can be directly obtained from this equation by performing a Cole-Hopf transformation equivalent to the WKB transformation. We then introduce a friction force proportional and opposite to the complex velocity in the scale-covariant equation of dynamics in a way that preserves the local conservation of the normalization condition. We find that the resulting generalized Schrödinger equation, or the corresponding fluid equations obtained from the Madelung transformation, involve not only a damping term but also an effective thermal term. The friction coefficient and the temperature are related to the real and imaginary parts of the complex friction coefficient in the scale-covariant equation of dynamics. This may be viewed as a form of fluctuation-dissipation theorem. We show that our generalized Schrödinger equation satisfies an H-theorem for the quantum Boltzmann free energy. As a result, the probability distribution relaxes towards an equilibrium state which can be viewed as a Boltzmann distribution including a quantum potential. We propose to apply this generalized Schrödinger equation to dark matter halos in the Universe, possibly made of self-gravitating Bose-Einstein condensates.

Angular momentum and torque described with the complex octonion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weng, Zi-Hua, E-mail: xmuwzh@xmu.edu.cn

2014-08-15

The paper aims to adopt the complex octonion to formulate the angular momentum, torque, and force etc in the electromagnetic and gravitational fields. Applying the octonionic representation enables one single definition of angular momentum (or torque, force) to combine some physics contents, which were considered to be independent of each other in the past. J. C. Maxwell used simultaneously two methods, the vector terminology and quaternion analysis, to depict the electromagnetic theory. It motivates the paper to introduce the quaternion space into the field theory, describing the physical feature of electromagnetic and gravitational fields. The spaces of electromagnetic field andmore » of gravitational field can be chosen as the quaternion spaces, while the coordinate component of quaternion space is able to be the complex number. The quaternion space of electromagnetic field is independent of that of gravitational field. These two quaternion spaces may compose one octonion space. Contrarily, one octonion space can be separated into two subspaces, the quaternion space and S-quaternion space. In the quaternion space, it is able to infer the field potential, field strength, field source, angular momentum, torque, and force etc in the gravitational field. In the S-quaternion space, it is capable of deducing the field potential, field strength, field source, current continuity equation, and electric (or magnetic) dipolar moment etc in the electromagnetic field. The results reveal that the quaternion space is appropriate to describe the gravitational features, including the torque, force, and mass continuity equation etc. The S-quaternion space is proper to depict the electromagnetic features, including the dipolar moment and current continuity equation etc. In case the field strength is weak enough, the force and the continuity equation etc can be respectively reduced to that in the classical field theory.« less

Systematic searching for theory to inform systematic reviews: is it feasible? Is it desirable?

PubMed

Booth, Andrew; Carroll, Christopher

2015-09-01

In recognising the potential value of theory in understanding how interventions work comes a challenge - how to make identification of theory less haphazard? To explore the feasibility of systematic identification of theory. We searched PubMed for published reviews (1998-2012) that had explicitly sought to identify theory. Systematic searching may be characterised by a structured question, methodological filters and an itemised search procedure. We constructed a template (BeHEMoTh - Behaviour of interest; Health context; Exclusions; Models or Theories) for use when systematically identifying theory. The authors tested the template within two systematic reviews. Of 34 systematic reviews, only 12 reviews (35%) reported a method for identifying theory. Nineteen did not specify how they identified studies containing theory. Data were unavailable for three reviews. Candidate terms include concept(s)/conceptual, framework(s), model(s), and theory/theories/theoretical. Information professionals must overcome inadequate reporting and the use of theory out of context. The review team faces an additional concern in lack of 'theory fidelity'. Based on experience with two systematic reviews, the BeHEMoTh template and procedure offers a feasible and useful approach for identification of theory. Applications include realist synthesis, framework synthesis or review of complex interventions. The procedure requires rigorous evaluation. © 2015 Health Libraries Group.

Study of the Z{sub 3} symmetry in QCD at finite temperature and chemical potential using a worm algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krein, Gastao; Leme, Rafael R.; Woitek, Marcio

Traditional Monte Carlo simulations of QCD in the presence of a baryon chemical potential are plagued by the complex phase problem and new numerical approaches are necessary for studying the phase diagram of the theory. In this work we consider a Z{sub 3} Polyakov loop model for the deconfining phase transition in QCD and discuss how a flux representation of the model in terms of dimer and monomer variable solves the complex action problem. We present results of numerical simulations using a worm algorithm for the specific heat and two-point correlation function of Polyakov loops. Evidences of a first ordermore » deconfinement phase transition are discussed.« less

The complex variable boundary element method: Applications in determining approximative boundaries

USGS Publications Warehouse

Hromadka, T.V.

1984-01-01

The complex variable boundary element method (CVBEM) is used to determine approximation functions for boundary value problems of the Laplace equation such as occurs in potential theory. By determining an approximative boundary upon which the CVBEM approximator matches the desired constant (level curves) boundary conditions, the CVBEM is found to provide the exact solution throughout the interior of the transformed problem domain. Thus, the acceptability of the CVBEM approximation is determined by the closeness-of-fit of the approximative boundary to the study problem boundary. ?? 1984.

A first-order Green's function approach to supersonic oscillatory flow: A mixed analytic and numeric treatment

NASA Technical Reports Server (NTRS)

Freedman, M. I.; Sipcic, S.; Tseng, K.

1985-01-01

A frequency domain Green's Function Method for unsteady supersonic potential flow around complex aircraft configurations is presented. The focus is on the supersonic range wherein the linear potential flow assumption is valid. In this range the effects of the nonlinear terms in the unsteady supersonic compressible velocity potential equation are negligible and therefore these terms will be omitted. The Green's function method is employed in order to convert the potential flow differential equation into an integral one. This integral equation is then discretized, through standard finite element technique, to yield a linear algebraic system of equations relating the unknown potential to its prescribed co-normalwash (boundary condition) on the surface of the aircraft. The arbitrary complex aircraft configuration (e.g., finite-thickness wing, wing-body-tail) is discretized into hyperboloidal (twisted quadrilateral) panels. The potential and co-normalwash are assumed to vary linearly within each panel. The long range goal is to develop a comprehensive theory for unsteady supersonic potential aerodynamic which is capable of yielding accurate results even in the low supersonic (i.e., high transonic) range.

Theory's role in shaping behavioral health research for population health.

PubMed

King, Abby C

2015-11-26

The careful application of theory often is used in the behavioral health field to enhance our understanding of how the world currently works. But theory also can help us visualize what the world can become, particularly through its potential impacts on population-wide health. Applying a multi-level ecological perspective can help in expanding the field's focus upward toward the population at large. While ecological frameworks have become increasingly popular, arguably such perspectives have fallen short of their potential to actively bridge conceptual constructs and, by extension, intervention approaches, across different levels of population impact. Theoretical and conceptual perspectives that explicitly span levels of impact offer arguably the greatest potential for achieving scientific insights that may in turn produce the largest population health effects. Examples of such "bridging" approaches include theories and models that span behavioral + micro-environment, behavioral + social/cultural, and social + physical environment constructs. Several recommendations are presented related to opportunities for leveraging theories to attain the greatest impact in the population health science field. These include applying the evidence obtained from person-level theories to inform methods for positively impacting the behaviors of community gatekeepers and decision-makers for greater population change and reach; leveraging the potential of residents as "citizen scientists"--a resource for enacting behavioral health changes at the individual, environmental, and policy levels; using empirical observations and theory in equal parts to build more robust, relevant, and solution-oriented behavior change programs; exploring moderators and mediators of change at levels of impact that go beyond the individual; and considering the circumstances in which applying conceptual methods that embrace a "complexity" as opposed to "causality" perspective may lead to more flexible and agile scientific approaches that could accelerate both population-relevant discoveries and applications in the field. The commentary closes with suggestions concerning additional areas to be considered to facilitate continued advances in the health behavior field more generally to attain the greatest impacts on population health.

Segmented assimilation theory and the life model: an integrated approach to understanding immigrants and their children.

PubMed

Piedra, Lissette M; Engstrom, David W

2009-07-01

The life model offers social workers a promising framework to use in assisting immigrant families. However, the complexities of adaptation to a new country may make it difficult for social workers to operate from a purely ecological approach. The authors use segmented assimilation theory to better account for the specificities of the immigrant experience. They argue that by adding concepts from segmented assimilation theory to the life model, social workers can better understand the environmental stressors that increase the vulnerabilities of immigrants to the potentially harsh experience of adapting to a new country. With these concepts, social workers who work with immigrant families will be better positioned to achieve their central goal: enhancing person and environment fit.

Grounded theory as a method for research in speech and language therapy.

PubMed

Skeat, J; Perry, A

2008-01-01

The use of qualitative methodologies in speech and language therapy has grown over the past two decades, and there is now a body of literature, both generally describing qualitative research, and detailing its applicability to health practice(s). However, there has been only limited profession-specific discussion of qualitative methodologies and their potential application to speech and language therapy. To describe the methodology of grounded theory, and to explain how it might usefully be applied to areas of speech and language research where theoretical frameworks or models are lacking. Grounded theory as a methodology for inductive theory-building from qualitative data is explained and discussed. Some differences between 'modes' of grounded theory are clarified and areas of controversy within the literature are highlighted. The past application of grounded theory to speech and language therapy, and its potential for informing research and clinical practice, are examined. This paper provides an in-depth critique of a qualitative research methodology, including an overview of the main difference between two major 'modes'. The article supports the application of a theory-building approach in the profession, which is sometimes complex to learn and apply, but worthwhile in its results. Grounded theory as a methodology has much to offer speech and language therapists and researchers. Although the majority of research and discussion around this methodology has rested within sociology and nursing, grounded theory can be applied by researchers in any field, including speech and language therapists. The benefit of the grounded theory method to researchers and practitioners lies in its application to social processes and human interactions. The resulting theory may support further research in the speech and language therapy profession.

State-of-the-art thermochemical and kinetic computations for astrochemical complex organic molecules: formamide formation in cold interstellar clouds as a case study

PubMed Central

Vazart, Fanny; Calderini, Danilo; Puzzarini, Cristina; Skouteris, Dimitrios

2017-01-01

We propose an integrated computational strategy aimed at providing reliable thermochemical and kinetic information on the formation processes of astrochemical complex organic molecules. The approach involves state-of-the-art quantum-mechanical computations, second-order vibrational perturbation theory, and kinetic models based on capture and transition state theory together with the master equation approach. Notably, tunneling, quantum reflection, and leading anharmonic contributions are accounted for in our model. Formamide has been selected as a case study in view of its interest as a precursor in the abiotic amino acid synthesis. After validation of the level of theory chosen for describing the potential energy surface, we have investigated several pathways of the OH+CH2NH and NH2+HCHO reaction channels. Our results indicate that both reaction channels are essentially barrier-less (in the sense that all relevant transition states lie below or only marginally above the reactants) and can, therefore, occur under the low temperature conditions of interstellar objects provided that tunneling is taken into the proper account. PMID:27689448

Multivalued classical mechanics arising from singularity loops in complex time

NASA Astrophysics Data System (ADS)

Koch, Werner; Tannor, David J.

2018-02-01

Complex-valued classical trajectories in complex time encounter singular times at which the momentum diverges. A closed time contour around such a singular time may result in final values for q and p that differ from their initial values. In this work, we develop a calculus for determining the exponent and prefactor of the asymptotic time dependence of p from the singularities of the potential as the singularity time is approached. We identify this exponent with the number of singularity loops giving distinct solutions to Hamilton's equations of motion. The theory is illustrated for the Eckart, Coulomb, Morse, and quartic potentials. Collectively, these potentials illustrate a wide variety of situations: poles and essential singularities at finite and infinite coordinate values. We demonstrate quantitative agreement between analytical and numerical exponents and prefactors, as well as the connection between the exponent and the time circuit count. This work provides the theoretical underpinnings for the choice of time contours described in the studies of Doll et al. [J. Chem. Phys. 58(4), 1343-1351 (1973)] and Petersen and Kay [J. Chem. Phys. 141(5), 054114 (2014)]. It also has implications for wavepacket reconstruction from complex classical trajectories when multiple branches of trajectories are involved.

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

NASA Technical Reports Server (NTRS)

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.

A Guided Tour of Mathematical Methods

NASA Astrophysics Data System (ADS)

Snieder, Roel

2009-04-01

1. Introduction; 2. Dimensional analysis; 3. Power series; 4. Spherical and cylindrical co-ordinates; 5. The gradient; 6. The divergence of a vector field; 7. The curl of a vector field; 8. The theorem of Gauss; 9. The theorem of Stokes; 10. The Laplacian; 11. Conservation laws; 12. Scale analysis; 13. Linear algebra; 14. The Dirac delta function; 15. Fourier analysis; 16. Analytic functions; 17. Complex integration; 18. Green's functions: principles; 19. Green's functions: examples; 20. Normal modes; 21. Potential theory; 22. Cartesian tensors; 23. Perturbation theory; 24. Asymptotic evaluation of integrals; 25. Variational calculus; 26. Epilogue, on power and knowledge; References.

Evolutionary dynamics of the traveler's dilemma and minimum-effort coordination games on complex networks.

PubMed

Iyer, Swami; Killingback, Timothy

2014-10-01

The traveler's dilemma game and the minimum-effort coordination game are social dilemmas that have received significant attention resulting from the fact that the predictions of classical game theory are inconsistent with the results found when the games are studied experimentally. Moreover, both the traveler's dilemma and the minimum-effort coordination games have potentially important applications in evolutionary biology. Interestingly, standard deterministic evolutionary game theory, as represented by the replicator dynamics in a well-mixed population, is also inadequate to account for the behavior observed in these games. Here we study the evolutionary dynamics of both these games in populations with interaction patterns described by a variety of complex network topologies. We investigate the evolutionary dynamics of these games through agent-based simulations on both model and empirical networks. In particular, we study the effects of network clustering and assortativity on the evolutionary dynamics of both games. In general, we show that the evolutionary behavior of the traveler's dilemma and minimum-effort coordination games on complex networks is in good agreement with that observed experimentally. Thus, formulating the traveler's dilemma and the minimum-effort coordination games on complex networks neatly resolves the paradoxical aspects of these games.

Evolutionary dynamics of the traveler's dilemma and minimum-effort coordination games on complex networks

NASA Astrophysics Data System (ADS)

Iyer, Swami; Killingback, Timothy

2014-10-01

The traveler's dilemma game and the minimum-effort coordination game are social dilemmas that have received significant attention resulting from the fact that the predictions of classical game theory are inconsistent with the results found when the games are studied experimentally. Moreover, both the traveler's dilemma and the minimum-effort coordination games have potentially important applications in evolutionary biology. Interestingly, standard deterministic evolutionary game theory, as represented by the replicator dynamics in a well-mixed population, is also inadequate to account for the behavior observed in these games. Here we study the evolutionary dynamics of both these games in populations with interaction patterns described by a variety of complex network topologies. We investigate the evolutionary dynamics of these games through agent-based simulations on both model and empirical networks. In particular, we study the effects of network clustering and assortativity on the evolutionary dynamics of both games. In general, we show that the evolutionary behavior of the traveler's dilemma and minimum-effort coordination games on complex networks is in good agreement with that observed experimentally. Thus, formulating the traveler's dilemma and the minimum-effort coordination games on complex networks neatly resolves the paradoxical aspects of these games.

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

NASA Astrophysics Data System (ADS)

Dragoni, Daniele; Daff, Thomas D.; Csányi, Gábor; Marzari, Nicola

2018-01-01

We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total energies, forces, and stresses obtained from density-functional theory in the generalized-gradient approximation, and comprises approximately 150,000 local atomic environments, ranging from pristine and defected bulk configurations to surfaces and generalized stacking faults with different crystallographic orientations. We find the structural, vibrational, and thermodynamic properties of the GAP model to be in excellent agreement with those obtained directly from first-principles electronic-structure calculations. There is good transferability to quantities, such as Peierls energy barriers, which are determined to a large extent by atomic configurations that were not part of the training set. We observe the benefit and the need of using highly converged electronic-structure calculations to sample a target potential energy surface. The end result is a systematically improvable potential that can achieve the same accuracy of density-functional theory calculations, but at a fraction of the computational cost.

Complexity theory, time series analysis and Tsallis q-entropy principle part one: theoretical aspects

NASA Astrophysics Data System (ADS)

Pavlos, George P.

2017-12-01

In this study, we present the highlights of complexity theory (Part I) and significant experimental verifications (Part II) and we try to give a synoptic description of complexity theory both at the microscopic and at the macroscopic level of the physical reality. Also, we propose that the self-organization observed macroscopically is a phenomenon that reveals the strong unifying character of the complex dynamics which includes thermodynamical and dynamical characteristics in all levels of the physical reality. From this point of view, macroscopical deterministic and stochastic processes are closely related to the microscopical chaos and self-organization. The scientific work of scientists such as Wilson, Nicolis, Prigogine, Hooft, Nottale, El Naschie, Castro, Tsallis, Chang and others is used for the development of a unified physical comprehension of complex dynamics from the microscopic to the macroscopic level. Finally, we provide a comprehensive description of the novel concepts included in the complexity theory from microscopic to macroscopic level. Some of the modern concepts that can be used for a unified description of complex systems and for the understanding of modern complexity theory, as it is manifested at the macroscopic and the microscopic level, are the fractal geometry and fractal space-time, scale invariance and scale relativity, phase transition and self-organization, path integral amplitudes, renormalization group theory, stochastic and chaotic quantization and E-infinite theory, etc.

Visual Complexity: A Review

ERIC Educational Resources Information Center

Donderi, Don C.

2006-01-01

The idea of visual complexity, the history of its measurement, and its implications for behavior are reviewed, starting with structuralism and Gestalt psychology at the beginning of the 20th century and ending with visual complexity theory, perceptual learning theory, and neural circuit theory at the beginning of the 21st. Evidence is drawn from…

Complexity Leadership: A Theoretical Perspective

ERIC Educational Resources Information Center

Baltaci, Ali; Balci, Ali

2017-01-01

Complex systems are social networks composed of interactive employees interconnected through collaborative, dynamic ties such as shared goals, perspectives and needs. Complex systems are largely based on "the complex system theory". The complex system theory focuses mainly on finding out and developing strategies and behaviours that…

Five schools of thought about complexity: Implications for design and process science

DOE Office of Scientific and Technical Information (OSTI.GOV)

Warfield, J.N.

1996-12-31

The prevalence of complexity is a fact of life in virtually all aspects of system design today. Five schools of thought concerning complexity seem to be present in areas where people strive to gain more facility with difficult issues: (1) Interdisciplinary or Cross-Disciplinary {open_quotes}approaches{close_quotes} or {open_quotes}methods{close_quotes} (fostered by the Association for Integrative Studies, a predominantly liberal-arts faculty activity), (2) Systems Dynamics (fostered by Jay Forrester, Dennis Meadows, Peter Senge, and others closely associated with MIT), (3) Chaos Theory (arising in small groups in many locations), (4) Adaptive Systems Theory (predominantly associated with the Santa Fe Institute), and (5) The Structure-Basedmore » school (developed by the author, his colleagues and associates). A comparison of these five schools of thought will be offered, in order to show the implications of them upon the development and application of design and process science. The following criteria of comparison will be used: (a) how complexity is defined, (b) analysis versus synthesis, (c) potential for acquiring practical competence in coping with complexity, and (d) relationship to underlying formalisms that facilitate computer assistance in applications. Through these comparisons, the advantages and disadvantages of each school of thought can be clarified, and the possibilities of changes in the educational system to provide for the management of complexity in system design can be articulated.« less

Efficient quantum walk on a quantum processor

PubMed Central

Qiang, Xiaogang; Loke, Thomas; Montanaro, Ashley; Aungskunsiri, Kanin; Zhou, Xiaoqi; O'Brien, Jeremy L.; Wang, Jingbo B.; Matthews, Jonathan C. F.

2016-01-01

The random walk formalism is used across a wide range of applications, from modelling share prices to predicting population genetics. Likewise, quantum walks have shown much potential as a framework for developing new quantum algorithms. Here we present explicit efficient quantum circuits for implementing continuous-time quantum walks on the circulant class of graphs. These circuits allow us to sample from the output probability distributions of quantum walks on circulant graphs efficiently. We also show that solving the same sampling problem for arbitrary circulant quantum circuits is intractable for a classical computer, assuming conjectures from computational complexity theory. This is a new link between continuous-time quantum walks and computational complexity theory and it indicates a family of tasks that could ultimately demonstrate quantum supremacy over classical computers. As a proof of principle, we experimentally implement the proposed quantum circuit on an example circulant graph using a two-qubit photonics quantum processor. PMID:27146471

Some characteristics of supernetworks based on unified hybrid network theory framework

NASA Astrophysics Data System (ADS)

Liu, Qiang; Fang, Jin-Qing; Li, Yong

Comparing with single complex networks, supernetworks are more close to the real world in some ways, and have become the newest research hot spot in the network science recently. Some progresses have been made in the research of supernetworks, but the theoretical research method and complex network characteristics of supernetwork models are still needed to further explore. In this paper, we propose three kinds of supernetwork models with three layers based on the unified hybrid network theory framework (UHNTF), and introduce preferential and random linking, respectively, between the upper and lower layers. Then we compared the topological characteristics of the single networks with the supernetwork models. In order to analyze the influence of the interlayer edges on network characteristics, the cross-degree is defined as a new important parameter. Then some interesting new phenomena are found, the results imply this supernetwork model has reference value and application potential.

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

PubMed

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.

Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study.

PubMed

Reinhardt, Clorice R; Jaglinski, Tanner C; Kastenschmidt, Ashly M; Song, Eun H; Gross, Adam K; Krause, Alyssa J; Gollmar, Jonathan M; Meise, Kristin J; Stenerson, Zachary S; Weibel, Tyler J; Dison, Andrew; Finnegan, Mackenzie R; Griesi, Daniel S; Heltne, Michael D; Hughes, Tom G; Hunt, Connor D; Jansen, Kayla A; Xiong, Adam H; Hati, Sanchita; Bhattacharyya, Sudeep

2016-09-01

The kinetics and equilibrium of the hydride transfer reaction between lumiflavin and a number of substituted quinones was studied using density functional theory. The impact of electron withdrawing/donating substituents on the redox potentials of quinones was studied. In addition, the role of these substituents on the kinetics of the hydride transfer reaction with lumiflavin was investigated in detail under the transition state (TS) theory assumption. The hydride transfer reactions were found to be more favorable for an electron-withdrawing substituent. The activation barrier exhibited a quadratic relationship with the driving force of these reactions as derived under the formalism of modified Marcus theory. The present study found a significant extent of electron delocalization in the TS that is stabilized by enhanced electrostatic, polarization, and exchange interactions. Analysis of geometry, bond-orders, and energetics revealed a predominant parallel (Leffler-Hammond) effect on the TS. Closer scrutiny reveals that electron-withdrawing substituents, although located on the acceptor ring, reduce the N-H bond order of the donor fragment in the precursor complex. Carried out in the gas-phase, this is the first ever report of a theoretical study of flavin's hydride transfer reactions with quinones, providing an unfiltered view of the electronic effect on the nuclear reorganization of donor-acceptor complexes.

Feed-back between geriatric syndromes: general system theory in geriatrics.

PubMed

Musso, Carlos G; Núñez, Juan F Macías

2006-01-01

Geriatrics has described three entities: confusional syndrome, incontinente and gait disorders, calling them geriatric giants. Aging process also induces changes in renal physiology such as glomerular filtration rate reduction, and alteration in water and electrolytes handling. These ageing renal changes have been named as nephrogeriatric giants. These two groups of giants, geriatric and nephrogeriatric, can predispose and potentiate each other leading old people to fatal outcomes. These phenomenon of feed-back between these geriatric syndromes has its roots in the loss of complexity that the ageing process has. Complexity means that all the body systems work harmoniously. The process of senescence weakens this coordination among systems undermining complexity and making the old person frail.

Learning in Activity: Exploring the Methodological Potential of Action Research in Activity Theorising of Social Practice

ERIC Educational Resources Information Center

Darwin, Stephen

2011-01-01

Cultural-historical activity theory (CHAT), founded on the seminal work of Vygotsky and evolving in the subsequent work of Leont'ev and Engestrom, continues to emerge as a robust and increasingly widely used conceptual framework for the research and analysis of the complex social mediation of human learning and development. Yet there remains…

A multilayered-representation quantum mechanical/molecular mechanics study of the SN2 reaction of CH3Br + OH- in aqueous solution

NASA Astrophysics Data System (ADS)

Xu, Yulong; Wang, Tingting; Wang, Dunyou

2012-11-01

The bimolecular nucleophilic substitution (SN2) reaction of CH3Br and OH- in aqueous solution was investigated using a multilayered-representation quantum mechanical and molecular mechanics methodology. Reactant complex, transition state, and product complex are identified and characterized in aqueous solution. The potentials of mean force are computed under both the density function theory and coupled-cluster single double (triple) (CCSD(T)) levels of theory for the reaction region. The results show that the aqueous environment has a significant impact on the reaction process. The solvation effect and the polarization effect combined raise the activation barrier height by ˜16.2 kcal/mol and the solvation effect is the dominant contribution to the potential of mean force. The CCSD(T)/MM representation presents a free energy activation barrier height of 22.8 kcal/mol and the rate constant at 298 K of 3.7 × 10-25 cm3 molecule-1 s-1 which agree very well with the experiment values at 23.0 kcal/mol and 2.6 × 10-25 cm3 molecule-1 s-1, respectively.

Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F- + CH3I reaction in aqueous solution.

PubMed

Liu, Peng; Zhang, Jingxue; Wang, Dunyou

2017-06-07

A double-inversion mechanism of the F - + CH 3 I reaction was discovered in aqueous solution using combined multi-level quantum mechanics theories and molecular mechanics. The stationary points along the reaction path show very different structures to the ones in the gas phase due to the interactions between the solvent and solute, especially strong hydrogen bonds. An intermediate complex, a minimum on the potential of mean force, was found to serve as a connecting-link between the abstraction-induced inversion transition state and the Walden-inversion transition state. The potentials of mean force were calculated with both the DFT/MM and CCSD(T)/MM levels of theory. Our calculated free energy barrier of the abstraction-induced inversion is 69.5 kcal mol -1 at the CCSD(T)/MM level of theory, which agrees with the one at 72.9 kcal mol -1 calculated using the Born solvation model and gas-phase data; and our calculated free energy barrier of the Walden inversion is 24.2 kcal mol -1 , which agrees very well with the experimental value at 25.2 kcal mol -1 in aqueous solution. The calculations show that the aqueous solution makes significant contributions to the potentials of mean force and exerts a big impact on the molecular-level evolution along the reaction pathway.

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

ERIC Educational Resources Information Center

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…

Devil is in the details: Using logic models to investigate program process.

PubMed

Peyton, David J; Scicchitano, Michael

2017-12-01

Theory-based logic models are commonly developed as part of requirements for grant funding. As a tool to communicate complex social programs, theory based logic models are an effective visual communication. However, after initial development, theory based logic models are often abandoned and remain in their initial form despite changes in the program process. This paper examines the potential benefits of committing time and resources to revising the initial theory driven logic model and developing detailed logic models that describe key activities to accurately reflect the program and assist in effective program management. The authors use a funded special education teacher preparation program to exemplify the utility of drill down logic models. The paper concludes with lessons learned from the iterative revision process and suggests how the process can lead to more flexible and calibrated program management. Copyright © 2017 Elsevier Ltd. All rights reserved.

QTest: Quantitative Testing of Theories of Binary Choice.

PubMed

Regenwetter, Michel; Davis-Stober, Clintin P; Lim, Shiau Hong; Guo, Ying; Popova, Anna; Zwilling, Chris; Cha, Yun-Shil; Messner, William

2014-01-01

The goal of this paper is to make modeling and quantitative testing accessible to behavioral decision researchers interested in substantive questions. We provide a novel, rigorous, yet very general, quantitative diagnostic framework for testing theories of binary choice. This permits the nontechnical scholar to proceed far beyond traditionally rather superficial methods of analysis, and it permits the quantitatively savvy scholar to triage theoretical proposals before investing effort into complex and specialized quantitative analyses. Our theoretical framework links static algebraic decision theory with observed variability in behavioral binary choice data. The paper is supplemented with a custom-designed public-domain statistical analysis package, the QTest software. We illustrate our approach with a quantitative analysis using published laboratory data, including tests of novel versions of "Random Cumulative Prospect Theory." A major asset of the approach is the potential to distinguish decision makers who have a fixed preference and commit errors in observed choices from decision makers who waver in their preferences.

Self-Regulation Principles Underlying Risk Perception and Decision Making within the Context of Genomic Testing

PubMed Central

Cameron, Linda D.; Biesecker, Barbara Bowles; Peters, Ellen; Taber, Jennifer M.; Klein, William M. P.

2017-01-01

Advances in theory and research on self-regulation and decision-making processes have yielded important insights into how cognitive, emotional, and social processes shape risk perceptions and risk-related decisions. We examine how self-regulation theory can be applied to inform our understanding of decision-making processes within the context of genomic testing, a clinical arena in which individuals face complex risk information and potentially life-altering decisions. After presenting key principles of self-regulation, we present a genomic testing case example to illustrate how principles related to risk representations, approach and avoidance motivations, emotion regulation, defensive responses, temporal construals, and capacities such as numeric abilities can shape decisions and psychological responses during the genomic testing process. We conclude with implications for using self-regulation theory to advance science within genomic testing and opportunities for how this research can inform further developments in self-regulation theory. PMID:29225669

Using theories of sexual selection and sexual conflict to improve our understanding of plant ecology and evolution

PubMed Central

Lankinen, Åsa; Karlsson Green, Kristina

2015-01-01

Today it is accepted that the theories of sexual selection and sexual conflict are general and can be applied to both animals and plants. However, potentially due to a controversial history, plant studies investigating sexual selection and sexual conflict are relatively rare. Moreover, these theories and concepts are seldom implemented in research fields investigating related aspects of plant ecology and evolution. Even though these theories are complex, and can be difficult to study, we suggest that several fields in plant biology would benefit from incorporating and testing the impact of selection pressures generated by sexual selection and sexual conflict. Here we give examples of three fields where we believe such incorporation would be particularly fruitful, including (i) mechanisms of pollen–pistil interactions, (ii) mating-system evolution in hermaphrodites and (iii) plant immune responses to pests and pathogens. PMID:25613227

Self-Regulation Principles Underlying Risk Perception and Decision Making within the Context of Genomic Testing.

PubMed

Cameron, Linda D; Biesecker, Barbara Bowles; Peters, Ellen; Taber, Jennifer M; Klein, William M P

2017-05-01

Advances in theory and research on self-regulation and decision-making processes have yielded important insights into how cognitive, emotional, and social processes shape risk perceptions and risk-related decisions. We examine how self-regulation theory can be applied to inform our understanding of decision-making processes within the context of genomic testing, a clinical arena in which individuals face complex risk information and potentially life-altering decisions. After presenting key principles of self-regulation, we present a genomic testing case example to illustrate how principles related to risk representations, approach and avoidance motivations, emotion regulation, defensive responses, temporal construals, and capacities such as numeric abilities can shape decisions and psychological responses during the genomic testing process. We conclude with implications for using self-regulation theory to advance science within genomic testing and opportunities for how this research can inform further developments in self-regulation theory.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hormain, Laureline; Monnerville, Maurice, E-mail: maurice.monnerville@univ-lille1.fr; Toubin, Céline

The chlorine/water interface is of crucial importance in the context of atmospheric chemistry. Modeling the structure and dynamics at this interface requires an accurate description of the interaction potential energy surfaces. We propose here an analytical intermolecular potential that reproduces the interaction between the Cl{sub 2} molecule and a water molecule. Our functional form is fitted to a set of high level ab initio data using the coupled-cluster single double (triple)/aug-cc-p-VTZ level of electronic structure theory for the Cl{sub 2} − H{sub 2}O complex. The potential fitted to reproduce the three minima structures of 1:1 complex is validated by themore » comparison of ab initio results of Cl{sub 2} interacting with an increasing number of water molecules. Finally, the model potential is used to study the physisorption of Cl{sub 2} on a perfectly ordered hexagonal ice slab. The calculated adsorption energy, in the range 0.27 eV, shows a good agreement with previous experimental results.« less

Neural network potential for Al-Mg-Si alloys

NASA Astrophysics Data System (ADS)

Kobayashi, Ryo; Giofré, Daniele; Junge, Till; Ceriotti, Michele; Curtin, William A.

2017-10-01

The 6000 series Al alloys, which include a few percent of Mg and Si, are important in automotive and aviation industries because of their low weight, as compared to steels, and the fact their strength can be greatly improved through engineered precipitation. To enable atomistic-level simulations of both the processing and performance of this important alloy system, a neural network (NN) potential for the ternary Al-Mg-Si has been created. Training of the NN uses an extensive database of properties computed using first-principles density functional theory, including complex precipitate phases in this alloy. The NN potential accurately reproduces most of the pure Al properties relevant to the mechanical behavior as well as heat of solution, solute-solute, and solute-vacancy interaction energies, and formation energies of small solute clusters and precipitates that are required for modeling the early stage of precipitation and mechanical strengthening. This success not only enables future detailed studies of Al-Mg-Si but also highlights the ability of NN methods to generate useful potentials in complex alloy systems.

Time evolution of complexity in Abelian gauge theories

NASA Astrophysics Data System (ADS)

Hashimoto, Koji; Iizuka, Norihiro; Sugishita, Sotaro

2017-12-01

Quantum complexity is conjectured to probe inside of black hole horizons (or wormholes) via gauge gravity correspondence. In order to have a better understanding of this correspondence, we study time evolutions of complexities for Abelian pure gauge theories. For this purpose, we discretize the U (1 ) gauge group as ZN and also the continuum spacetime as lattice spacetime, and this enables us to define a universal gate set for these gauge theories and to evaluate time evolutions of the complexities explicitly. We find that to achieve a large complexity ˜exp (entropy), which is one of the conjectured criteria necessary to have a dual black hole, the Abelian gauge theory needs to be maximally nonlocal.

[Analysis of Conformational Features of Watson-Crick Duplex Fragments by Molecular Mechanics and Quantum Mechanics Methods].

PubMed

Poltev, V I; Anisimov, V M; Sanchez, C; Deriabina, A; Gonzalez, E; Garcia, D; Rivas, F; Polteva, N A

2016-01-01

It is generally accepted that the important characteristic features of the Watson-Crick duplex originate from the molecular structure of its subunits. However, it still remains to elucidate what properties of each subunit are responsible for the significant characteristic features of the DNA structure. The computations of desoxydinucleoside monophosphates complexes with Na-ions using density functional theory revealed a pivotal role of DNA conformational properties of single-chain minimal fragments in the development of unique features of the Watson-Crick duplex. We found that directionality of the sugar-phosphate backbone and the preferable ranges of its torsion angles, combined with the difference between purines and pyrimidines. in ring bases, define the dependence of three-dimensional structure of the Watson-Crick duplex on nucleotide base sequence. In this work, we extended these density functional theory computations to the minimal' fragments of DNA duplex, complementary desoxydinucleoside monophosphates complexes with Na-ions. Using several computational methods and various functionals, we performed a search for energy minima of BI-conformation for complementary desoxydinucleoside monophosphates complexes with different nucleoside sequences. Two sequences are optimized using ab initio method at the MP2/6-31++G** level of theory. The analysis of torsion angles, sugar ring puckering and mutual base positions of optimized structures demonstrates that the conformational characteristic features of complementary desoxydinucleoside monophosphates complexes with Na-ions remain within BI ranges and become closer to the corresponding characteristic features of the Watson-Crick duplex crystals. Qualitatively, the main characteristic features of each studied complementary desoxydinucleoside monophosphates complex remain invariant when different computational methods are used, although the quantitative values of some conformational parameters could vary lying within the limits typical for the corresponding family. We observe that popular functionals in density functional theory calculations lead to the overestimated distances between base pairs, while MP2 computations and the newer complex functionals produce the structures that have too close atom-atom contacts. A detailed study of some complementary desoxydinucleoside monophosphate complexes with Na-ions highlights the existence of several energy minima corresponding to BI-conformations, in other words, the complexity of the relief pattern of the potential energy surface of complementary desoxydinucleoside monophosphate complexes. This accounts for variability of conformational parameters of duplex fragments with the same base sequence. Popular molecular mechanics force fields AMBER and CHARMM reproduce most of the conformational characteristics of desoxydinucleoside monophosphates and their complementary complexes with Na-ions but fail to reproduce some details of the dependence of the Watson-Crick duplex conformation on the nucleotide sequence.

Equivariant Verlinde Formula from Fivebranes and Vortices

NASA Astrophysics Data System (ADS)

Gukov, Sergei; Pei, Du

2017-10-01

We study complex Chern-Simons theory on a Seifert manifold M 3 by embedding it into string theory. We show that complex Chern-Simons theory on M 3 is equivalent to a topologically twisted supersymmetric theory and its partition function can be naturally regularized by turning on a mass parameter. We find that the dimensional reduction of this theory to 2d gives the low energy dynamics of vortices in four-dimensional gauge theory, the fact apparently overlooked in the vortex literature. We also generalize the relations between (1) the Verlinde algebra, (2) quantum cohomology of the Grassmannian, (3) Chern-Simons theory on {Σ× S^1} and (4) index of a spin c Dirac operator on the moduli space of flat connections to a new set of relations between (1) the "equivariant Verlinde algebra" for a complex group, (2) the equivariant quantum K-theory of the vortex moduli space, (3) complex Chern-Simons theory on {Σ × S^1} and (4) the equivariant index of a spin c Dirac operator on the moduli space of Higgs bundles.

Beable-guided quantum theories: Generalizing quantum probability laws

NASA Astrophysics Data System (ADS)

Kent, Adrian

2013-02-01

Beable-guided quantum theories (BGQT) are generalizations of quantum theory, inspired by Bell's concept of beables. They modify the quantum probabilities for some specified set of fundamental events, histories, or other elements of quasiclassical reality by probability laws that depend on the realized configuration of beables. For example, they may define an additional probability weight factor for a beable configuration, independent of the quantum dynamics. Beable-guided quantum theories can be fitted to observational data to provide foils against which to compare explanations based on standard quantum theory. For example, a BGQT could, in principle, characterize the effects attributed to dark energy or dark matter, or any other deviation from the predictions of standard quantum dynamics, without introducing extra fields or a cosmological constant. The complexity of the beable-guided theory would then parametrize how far we are from a standard quantum explanation. Less conservatively, we give reasons for taking suitably simple beable-guided quantum theories as serious phenomenological theories in their own right. Among these are the possibility that cosmological models defined by BGQT might in fact fit the empirical data better than any standard quantum explanation, and the fact that BGQT suggest potentially interesting nonstandard ways of coupling quantum matter to gravity.

Automated Systematic Generation and Exploration of Flat Direction Phenomenology in Free Fermionic Heterotic String Theory

NASA Astrophysics Data System (ADS)

Greenwald, Jared

Any good physical theory must resolve current experimental data as well as offer predictions for potential searches in the future. The Standard Model of particle physics, Grand Unied Theories, Minimal Supersymmetric Models and Supergravity are all attempts to provide such a framework. However, they all lack the ability to predict many of the parameters that each of the theories utilize. String theory may yield a solution to this naturalness (or self-predictiveness) problem as well as offer a unifed theory of gravity. Studies in particle physics phenomenology based on perturbative low energy analysis of various string theories can help determine the candidacy of such models. After a review of principles and problems leading up to our current understanding of the universe, we will discuss some of the best particle physics model building techniques that have been developed using string theory. This will culminate in the introduction of a novel approach to a computational, systematic analysis of the various physical phenomena that arise from these string models. We focus on the necessary assumptions, complexity and open questions that arise while making a fully-automated at direction analysis program.

Complexity-action duality of the shock wave geometry in a massive gravity theory

NASA Astrophysics Data System (ADS)

Miao, Yan-Gang; Zhao, Long

2018-01-01

On the holographic complexity dual to the bulk action, we investigate the action growth for a shock wave geometry in a massive gravity theory within the Wheeler-DeWitt (WDW) patch at the late time limit. For a global shock wave, the graviton mass does not affect the action growth in the bulk, i.e., the complexity on the boundary, showing that the action growth (complexity) is the same for both the Einstein gravity and the massive gravity. Nevertheless, for a local shock wave that depends on transverse coordinates, the action growth (complexity) caused by the boundary disturbance (perturbation) is proportional to the butterfly velocity for the two gravity theories, but the butterfly velocity of the massive gravity theory is smaller than that of the Einstein gravity theory, indicating that the action growth (complexity) of the massive gravity is depressed by the graviton mass. In addition, we extend the black hole thermodynamics of the massive gravity and obtain the right Smarr formula.

Alternative theories: Pregnancy and immune tolerance.

PubMed

Bonney, Elizabeth A

2017-09-01

For some time, reproductive immunologists have worked to understand the balance between maternal tolerance of the fetus, maternal health, and fetal protection which leads to successful pregnancy in mammalian species. We have always understood the potential importance of multiple factors, including nutrition, genetics, anatomy, hormonal regulation, environmental insult and many others. Yet, we still struggle to combine our knowledge of these factors and immunology to finally understand complex diseases of pregnancy, such as preeclampsia. Data, and potentially other factors (e.g. politics, economics), support the work to fit pregnancy into classical immune theory driven by the concept of self-non-self-discrimination. However, based on data, many classical theorists call pregnancy "a special case." This review is a first-pass suggestion to attempt to view three models of immune system activation and tolerance as potential alternatives to classical self-non-self-discrimination and to propose a theoretical framework to view them in the context of pregnancy. Copyright © 2017 Elsevier B.V. All rights reserved.

Refined counting of necklaces in one-loop N=4 SYM

NASA Astrophysics Data System (ADS)

Suzuki, Ryo

2017-06-01

We compute the grand partition function of N=4 SYM at one-loop in the SU(2) sector with general chemical potentials, extending the results of Pólya's theorem. We make use of finite group theory, applicable to all orders of perturbative 1 /N c expansion. We show that only the planar terms contribute to the grand partition function, which is therefore equal to the grand partition function of an ensemble of {XXX}_{1/2} spin chains. We discuss how Hagedorn temperature changes on the complex plane of chemical potentials.

First-Principles pH Theory

NASA Astrophysics Data System (ADS)

Kim, Yong-Hyun; Zhang, S. B.

2006-03-01

Despite being one of the most important macroscopic measures and a long history even before the quantum mechanics, the concept of pH has rarely been mentioned in microscopic theories, nor being incorporated computationally into first-principles theory of aqueous solutions. Here, we formulate a theory for the pH dependence of solution formation energy by introducing the proton chemical potential as the microscopic counterpart of pH in atomistic solution models. Within the theory, the general acid-base chemistry can be cast in a simple pictorial representation. We adopt density-functional molecular dynamics to demonstrate the usefulness of the method by studying a number of solution systems including water, small solute molecules such as NH3 and HCOOH, and more complex amino acids with several functional groups. For pure water, we calculated the auto- ionization constant to be 13.2 with a 95 % accuracy. For other solutes, the calculated dissociation constants, i.e., the so- called pKa, are also in reasonable agreement with experiments. Our first-principles pH theory can be readily applied to broad solution chemistry problems such as redox reactions.

A Guided Tour of Mathematical Methods for the Physical Sciences

NASA Astrophysics Data System (ADS)

Snieder, Roel; van Wijk, Kasper

2015-05-01

1. Introduction; 2. Dimensional analysis; 3. Power series; 4. Spherical and cylindrical coordinates; 5. Gradient; 6. Divergence of a vector field; 7. Curl of a vector field; 8. Theorem of Gauss; 9. Theorem of Stokes; 10. The Laplacian; 11. Scale analysis; 12. Linear algebra; 13. Dirac delta function; 14. Fourier analysis; 15. Analytic functions; 16. Complex integration; 17. Green's functions: principles; 18. Green's functions: examples; 19. Normal modes; 20. Potential-field theory; 21. Probability and statistics; 22. Inverse problems; 23. Perturbation theory; 24. Asymptotic evaluation of integrals; 25. Conservation laws; 26. Cartesian tensors; 27. Variational calculus; 28. Epilogue on power and knowledge.

Selbstorganisation: ein neues Paradigma für die Schulpädagogik — oder alter Wein in neuen Schläuchen?

NASA Astrophysics Data System (ADS)

Strobel-Eisele, Gabi

1996-09-01

School education has long been accustomed to accommodating theories from other scientific disciplines. The paradigm of self-organization provides a complex concept which will stimulate reflection on the phenomenon of "schools" within educational science. Analysis of systems in the light of different theory, motivated by this paradigm, can give a clearer view of the potential and limitations of a modern social system, which is what a school now is. By employing this paradigm, answers can be found to the questions whether schools can deliver education that compensates for family systems, and whether teaching can also provide therapy.

Community mobilisation in the 21st century: updating our theory of social change?

PubMed

Campbell, Catherine

2014-01-01

The article explores the Freirian theory of social change underpinning health-related community mobilisation in poor and marginalised communities. Highlighting potential shortcomings of its essentialist understandings of power and identity, and linear notions of change, it examines how lessons from the 'new left', and burgeoning global protest movements, can rejuvenate the field given the growing complexity of 21st-century social inequalities. It suggests the need for a pastiche of approaches to accommodate health struggles in different times and places. However, while needing some updating, Freire's profound and actionable understandings of the symbolic and material dimensions of social inequalities remain a powerful starting point for activism.

New Communitarianism Movements and Complex Utopia

NASA Astrophysics Data System (ADS)

Akdeniz, K. Gediz

Simulation is a rapidly growing field in social sciences. Simulation theories in social sciences are considered to critique social dynamics and societies which are mostly simulated by media, cinema, TV, internet, etc. Recently we (Akdeniz KG, Disorder in complex human system. In: Fritzsch H, Phua KK (eds) Singapore: proceedings of the conference in Honour of Murray Gell-Mann's 80th birthday quantum mechanics, elementary particles, quantum cosmology and complexity. World Scientific Publishing, Hackensack, pp 630-637, 2009) purposed a simulation theory as a critique theory to investigate disordered human behaviors. In this theory, "Disorder-Sensitive Human Behaviors (DSHB) Simulation Theory", chaotic awareness is also considered as a reality principle in simulation world to complete Baudrillard Simulation Theory (Baudrillard J, Simulacra and simulation. University of Michigan Press, Michigan, 1995). We call the emergence of this reality as zuhur which is different than simulacra. More recently we proposed the complex utopia (Akdeniz KG, From Simulacra to Zuhur in Complex Utopia. 11th International Conference of the Utopian Studies Society, Lublin, 2010; Akdeniz KG, The new identities of the physicist: cyborg-physicist and post-physicist. In: Proceedings of the conference of world international conference of technology and education, Beirut, 2010) to critique the complex societies and communities in simulation world. The challenging agents in the complex utopia are both simulacra and zuhur. In this paper we would like to review "What is the complex utopia?" And we shall critique some global events in framework of complex utopia with particular examples in socio-economic and political contexts.

Single-photon test of hyper-complex quantum theories using a metamaterial.

PubMed

Procopio, Lorenzo M; Rozema, Lee A; Wong, Zi Jing; Hamel, Deny R; O'Brien, Kevin; Zhang, Xiang; Dakić, Borivoje; Walther, Philip

2017-04-21

In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial with a negative refractive index, and a positive phase shifter. To accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. We show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories.

Single-photon test of hyper-complex quantum theories using a metamaterial

DOE Office of Scientific and Technical Information (OSTI.GOV)

Procopio, Lorenzo M.; Rozema, Lee A.; Wong, Zi Jing

In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial withmore » a negative refractive index, and a positive phase shifter. In order to accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. Here, we show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories.« less

Single-photon test of hyper-complex quantum theories using a metamaterial

DOE PAGES

Procopio, Lorenzo M.; Rozema, Lee A.; Wong, Zi Jing; ...

2017-04-21

In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial withmore » a negative refractive index, and a positive phase shifter. In order to accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. Here, we show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories.« less

Single-photon test of hyper-complex quantum theories using a metamaterial

PubMed Central

Procopio, Lorenzo M.; Rozema, Lee A.; Wong, Zi Jing; Hamel, Deny R.; O'Brien, Kevin; Zhang, Xiang; Dakić, Borivoje; Walther, Philip

2017-01-01

In standard quantum mechanics, complex numbers are used to describe the wavefunction. Although this has so far proven sufficient to predict experimental results, there is no theoretical reason to choose them over real numbers or generalizations of complex numbers, that is, hyper-complex numbers. Experiments performed to date have proven that real numbers are insufficient, but the need for hyper-complex numbers remains an open question. Here we experimentally probe hyper-complex quantum theories, studying one of their deviations from complex quantum theory: the non-commutativity of phases. We do so by passing single photons through a Sagnac interferometer containing both a metamaterial with a negative refractive index, and a positive phase shifter. To accomplish this we engineered a fishnet metamaterial to have a negative refractive index at 780 nm. We show that the metamaterial phase commutes with other phases with high precision, allowing us to place limits on a particular prediction of hyper-complex quantum theories. PMID:28429711

Using activity theory to study cultural complexity in medical education.

PubMed

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.

Nearside-farside, local angular momentum and resummation theories: Useful tools for understanding the dynamics of complex-mode reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hankel, Marlies, E-mail: m.hankel@uq.edu.au, E-mail: j.n.l.connor@manchester.ac.uk; Connor, J. N. L., E-mail: m.hankel@uq.edu.au, E-mail: j.n.l.connor@manchester.ac.uk

2015-07-15

A valuable tool for understanding the dynamics of direct reactions is Nearside-Farside (NF) scattering theory. It makes a decomposition of the (resummed) partial wave series for the scattering amplitude, both for the differential cross section (DCS) and the Local Angular Momentum (LAM). This paper makes the first combined application of these techniques to complex-mode reactions. We ask if NF theory is a useful tool for their identification, in particular, can it distinguish complex-mode from direct-mode reactions? We also ask whether NF theory can identify NF interference oscillations in the full DCSs of complex-mode reactions. Our investigation exploits the fact thatmore » accurate quantum scattering matrix elements have recently become available for complex-mode reactions. We first apply NF theory to two simple models for the scattering amplitude of a complex-mode reaction: One involves a single Legendre polynomial; the other involves a single Legendre function of the first kind, whose form is suggested by complex angular momentum theory. We then study, at fixed translational energies, four state-to-state complex-mode reactions. They are: S({sup 1}D) + HD → SH + D, S({sup 1}D) + DH → SD + H, N({sup 2}D) +H{sub 2} → NH + H, and H{sup +} + D{sub 2} → HD + D{sup +}. We compare the NF results for the DCSs and LAMs with those for a state-to-state direct reaction, namely, F + H{sub 2} → FH + H. We demonstrate that NF theory is a valuable tool for identifying and analyzing the dynamics of complex-mode reactions.« less

Stoichiometric network theory for nonequilibrium biochemical systems.

PubMed

Qian, Hong; Beard, Daniel A; Liang, Shou-dan

2003-02-01

We introduce the basic concepts and develop a theory for nonequilibrium steady-state biochemical systems applicable to analyzing large-scale complex isothermal reaction networks. In terms of the stoichiometric matrix, we demonstrate both Kirchhoff's flux law sigma(l)J(l)=0 over a biochemical species, and potential law sigma(l) mu(l)=0 over a reaction loop. They reflect mass and energy conservation, respectively. For each reaction, its steady-state flux J can be decomposed into forward and backward one-way fluxes J = J+ - J-, with chemical potential difference deltamu = RT ln(J-/J+). The product -Jdeltamu gives the isothermal heat dissipation rate, which is necessarily non-negative according to the second law of thermodynamics. The stoichiometric network theory (SNT) embodies all of the relevant fundamental physics. Knowing J and deltamu of a biochemical reaction, a conductance can be computed which directly reflects the level of gene expression for the particular enzyme. For sufficiently small flux a linear relationship between J and deltamu can be established as the linear flux-force relation in irreversible thermodynamics, analogous to Ohm's law in electrical circuits.

Advancing the Theory of Nuclear Reactions with Rare Isotopes: From the Laboratory to the Cosmos

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elster, Charlotte

2015-06-01

The mission of the TORUS Topical Collaboration is to develop new methods that will advance nuclear reaction theory for unstable isotopes by using three-body techniques to improve direct-reaction calculations, and, by using a new partial-fusion theory, to integrate descriptions of direct and compound-nucleus reactions. Ohio University concentrates its efforts on the first part of the mission. Since direct measurements are often not feasible, indirect methods, e.g. (d,p) reactions, should be used. Those (d,p) reactions may be viewed as three-body reactions and described with Faddeev techniques. Faddeev equations in momentum space have a long tradition of utilizing separable interactions in ordermore » to arrive at sets of coupled integral equations in one variable. While there exist several separable representations for the nucleon-nucleon interaction, the optical potential between a neutron (proton) and a nucleus is not readily available in separable form. For this reason we first embarked in introducing a separable representation for complex phenomenological optical potentials of Woods-Saxon type.« less

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2

NASA Astrophysics Data System (ADS)

Denis-Alpizar, Otoniel; Kalugina, Yulia; Stoecklin, Thierry; Vera, Mario Hernández; Lique, François

2013-12-01

We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H2. Ab initio calculations of the HCN-H2 van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN-H2 with the nitrogen pointing towards H2 at an intermolecular separation of 7.20 a0. The corresponding well depth is -195.20 cm-1. A secondary minimum of -183.59 cm-1 was found for a T-shape configuration with the H of HCN pointing to the center of mass of H2. We also determine the rovibrational energy levels of the HCN-para-H2 and HCN-ortho-H2 complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm-1 and 60.26 cm-1, respectively. The calculated ro-vibrational transitions in the HCN-H2 complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.

Computing Tutte polynomials of contact networks in classrooms

NASA Astrophysics Data System (ADS)

Hincapié, Doracelly; Ospina, Juan

2013-05-01

Objective: The topological complexity of contact networks in classrooms and the potential transmission of an infectious disease were analyzed by sex and age. Methods: The Tutte polynomials, some topological properties and the number of spanning trees were used to algebraically compute the topological complexity. Computations were made with the Maple package GraphTheory. Published data of mutually reported social contacts within a classroom taken from primary school, consisting of children in the age ranges of 4-5, 7-8 and 10-11, were used. Results: The algebraic complexity of the Tutte polynomial and the probability of disease transmission increases with age. The contact networks are not bipartite graphs, gender segregation was observed especially in younger children. Conclusion: Tutte polynomials are tools to understand the topology of the contact networks and to derive numerical indexes of such topologies. It is possible to establish relationships between the Tutte polynomial of a given contact network and the potential transmission of an infectious disease within such network

The triel bond: a potential force for tuning anion-π interactions

NASA Astrophysics Data System (ADS)

Esrafili, Mehdi D.; Mousavian, Parisasadat

2018-02-01

Using ab-initio calculations, the mutual influence between anion-π and B···N or B···C triel bond interactions is investigated in some model complexes. The properties of these complexes are studied by molecular electrostatic potential, noncovalent interaction index, quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. According to the results, the formation of B···N or B···C triel bond interactions in the multi-component systems makes a significant shortening of anion-π distance. Such remarkable variation in the anion-π distances has not been reported previously. The strengthening of the anion-π bonding in the multi-component systems depend significantly on the nature of the anion, and it becomes larger in the order Br- > Cl- > F-. The parameters derived from the QTAIM and NBO methodologies are used to study the mechanism of the cooperativity between the anion-π and triel bond interactions in the multi-component complexes.

Advances in the Theory of Complex Networks

NASA Astrophysics Data System (ADS)

Peruani, Fernando

An exhaustive and comprehensive review on the theory of complex networks would imply nowadays a titanic task, and it would result in a lengthy work containing plenty of technical details of arguable relevance. Instead, this chapter addresses very briefly the ABC of complex network theory, visiting only the hallmarks of the theoretical founding, to finally focus on two of the most interesting and promising current research problems: the study of dynamical processes on transportation networks and the identification of communities in complex networks.

Applicability of Complexity Theory to Martian Fluvial Systems: A Preliminary Analysis

NASA Technical Reports Server (NTRS)

Rosenshein, E. B.

2003-01-01

In the last 15 years, terrestrial geomorphology has been revolutionized by the theories of chaotic systems, fractals, self-organization, and selforganized criticality. Except for the application of fractal theory to the analysis of lava flows and rampart craters on Mars, these theories have not yet been applied to problems of Martian landscape evolution. These complexity theories are elucidated below, along with the methods used to relate these theories to the realities of Martian fluvial systems.

Synthesis of Pyridine– and Pyrazine–BF 3 Complexes and Their Characterization in Solution and Solid State

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chénard, Etienne; Sutrisno, Andre; Zhu, Lingyang

2016-03-31

Following the discovery of the redox-active 1,4- bis-BF 3-quinoxaline complex, we undertook a structure- activity study with the objective to understand the active nature of the quinoxaline complex. Through systematic synthesis and characterization, we have compared complexes prepared from pyridine and pyrazine derivatives, as heterocyclic core analogues. This paper reports the structural requirements that give rise to the electrochemical features of the 1,4-bis-BF 3-quinoxaline adduct. Using solution and solidstate NMR spectroscopy, the role of aromatic ring fusion and nitrogen incorporation in bonding and electronics was elucidated. We establish the boron atom location and its interaction with its environment from 1Dmore » and 2D solution NMR, X-ray diffraction analysis, and 11B solid-state NMR experiments. Crystallographic analysis of single crystals helped to correlate the boron geometry with 11B quadrupolar coupling constant (CQ) and asymmetry parameter (ηQ), extracted from 11B solid-state NMR spectra. Additionally, computations based on density functional theory were performed to predict electrochemical behavior of the BF 3-heteroaromatic complexes. We then experimentally measured electrochemical potential using cyclic voltammetry and found that the redox potentials and CQ values are similarly affected by electronic changes in the complexes.« less

Quantum chemical investigations of AlN-doped C60 for use as a nano-biosensor in detection of mispairing between DNA bases.

PubMed

Siddiqui, Shamoon Ahmad; Bouarissa, Nadir; Rasheed, Tabish; Al-Hajry, A

2014-12-01

Quantum chemical calculations were carried out to study the electronic structure and stability of adenine-thymine and the rare tautomer of adenine-thymine base pairs along with their Cu 2+ complexes and their interactions with AlN-modified fullerene (C58AlN) using Density Functional Theory (B3LYP method). Since, these two forms of base pairs and their Cu 2+ complexes have almost similar electronic structures, their chemical differentiation is an extremely difficult task. In this investigation, we have observed that AlN-doped C 60 could be used as a potentially viable nanoscale sensor to detect these two base pairs as well as their Cu2+ complexes.

Dirac and non-Dirac conditions in the two-potential theory of magnetic charge

NASA Astrophysics Data System (ADS)

Scott, John; Evans, Timothy J.; Singleton, Douglas; Dzhunushaliev, Vladimir; Folomeev, Vladimir

2018-05-01

We investigate the Cabbibo-Ferrari, two-potential approach to magnetic charge coupled to two different complex scalar fields, Φ _1 and Φ _2, each having different electric and magnetic charges. The scalar field, Φ _1, is assumed to have a spontaneous symmetry breaking self-interaction potential which gives a mass to the "magnetic" gauge potential and "magnetic" photon, while the other "electric" gauge potential and "electric" photon remain massless. The magnetic photon is hidden until one reaches energies of the order of the magnetic photon rest mass. The second scalar field, Φ _2, is required in order to make the theory non-trivial. With only one field one can always use a duality rotation to rotate away either the electric or magnetic charge, and thus decouple either the associated electric or magnetic photon. In analyzing this system of two scalar fields in the Cabbibo-Ferrari approach we perform several duality and gauge transformations, which require introducing non-Dirac conditions on the initial electric and magnetic charges. We also find that due to the symmetry breaking the usual Dirac condition is altered to include the mass of the magnetic photon. We discuss the implications of these various conditions on the charges.

Probing Aspergillus niger glucose oxidase with pentacyanoferrate(III) aza- and thia-complexes.

PubMed

Kulys, J; Tetianec, L; Ziemys, A

2006-10-01

Complexes of pentacyanoferrate(III) and biologically relevant ligands, such as pyridine, pyrazole, imidazole, histidine, and other aza- and thia-heterocycles, were synthesized. Their spectral, electrochemical properties, electron exchange constants, electronic structure parameters, and reactivity with glucose oxidase from Aspergillus niger were determined. The formation of the complexes following ammonia replacement by the ligands was associated with the appearance of a new band of absorbance in the visible spectrum. The constants of the complexes formation calculated at a ligand-pentacyanoferrate(III) concentrations ratio of 10:1, were 7.5 x 10(-5), 7.7 x 10(-5), and 1.8 x 10(-3) s(-1) for benzotriazole, benzimidazole, and aminothiazole ligands, respectively. The complexes showed quasi-reversible redox conversion at a glassy carbon electrode. The redox potential of the complexes spanned the potential range from 70 to 240 mV vs. saturated calomel electrode (SCE) at pH7.2. For most of the complexes self-exchange constants (k(11)) were similar to or larger than that of hexacyanoferrate(III) (ferricyanide). The complexes containing pyridine derivatives and thia-heterocyclic ligands held a lower value of k(11) than that of ferricyanide. All complexes reacted with reduced glucose oxidase at pH7.2. The reactivity of the complex containing pyrazole was the largest in comparison to the rest of the complexes. Correlations between the complexes' reactivity and both the free energy of reaction and k(11) shows that the reactivity of pentacyanoferrates obeys the principles of Marcus's electron transfer theory. The obtained data suggest that large negative charges of the complexes decrease their reactivity.

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

PubMed

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.

Complexity Theory

USGS Publications Warehouse

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.

Male reproductive strategy and decreased longevity.

PubMed

Vinogradov, A E

1998-06-01

An explanation of the inter-gender difference in longevity consistent with the 'disposable soma' theory of ageing is proposed. It is based on the concept of r-K selection as applied to the inter-gender situation. The concept predicts that the gender with a higher potential reproductive rate (males) should invest relatively less in somatic maintenance, which in its turn should result in a lower longevity according to the 'disposable soma' theory of ageing. In females, which are interpreted as K-selected organisms, the reproductive strategy strongly depends on steady, secure constitution designed for oocyte/embryo bearing and is therefore closely related to somatic maintenance, whereas in (r-selected) males it has a greater behavioural component--risky, variable, with a greater potential productive success at the expense of somatic maintenance. The higher metabolic and growth rates, a higher premature mortality and a longer period of sexual competence of males also find explanation as a complex of r-selected traits.

The syntactic complexity of Russian relative clauses

PubMed Central

Fedorenko, Evelina; Gibson, Edward

2012-01-01

Although syntactic complexity has been investigated across dozens of studies, the available data still greatly underdetermine relevant theories of processing difficulty. Memory-based and expectation-based theories make opposite predictions regarding fine-grained time course of processing difficulty in syntactically constrained contexts, and each class of theory receives support from results on some constructions in some languages. Here we report four self-paced reading experiments on the online comprehension of Russian relative clauses together with related corpus studies, taking advantage of Russian’s flexible word order to disentangle predictions of competing theories. We find support for key predictions of memory-based theories in reading times at RC verbs, and for key predictions of expectation-based theories in processing difficulty at RC-initial accusative noun phrase (NP) objects, which corpus data suggest should be highly unexpected. These results suggest that a complete theory of syntactic complexity must integrate insights from both expectation-based and memory-based theories. PMID:24711687

Reconstruction of f(T)-gravity in the absence of matter

NASA Astrophysics Data System (ADS)

El Hanafy, W.; Nashed, G. G. L.

2016-06-01

We derive an exact f(T) gravity in the absence of ordinary matter in Friedmann-Robertson-Walker (FRW) universe, where T is the teleparallel torsion scalar. We show that vanishing of the energy-momentum tensor {T}^{μ ν } of matter does not imply vanishing of the teleparallel torsion scalar, in contrast to general relativity, where the Ricci scalar vanishes. The theory provides an exponential ( inflationary) scale factor independent of the choice of the sectional curvature. In addition, the obtained f(T) acts just like cosmological constant in the flat space model. Nevertheless, it is dynamical in non-flat models. In particular, the open universe provides a decaying pattern of the f(T) contributing directly to solve the fine-tuning problem of the cosmological constant. The equation of state (EoS) of the torsion vacuum fluid has been studied in positive and negative Hubble regimes. We study the case when the torsion is made of a scalar field ( tlaplon) which acts as torsion potential. This treatment enables to induce a tlaplon field sensitive to the symmetry of the spacetime in addition to the reconstruction of its effective potential from the f(T) theory. The theory provides six different versions of inflationary models. The real solutions are mainly quadratic, the complex solutions, remarkably, provide Higgs-like potential.

Full-potential theoretical investigations of electron inelastic mean free paths and extended x-ray absorption fine structure in molybdenum.

PubMed

Chantler, C T; Bourke, J D

2014-04-09

X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property-the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model.

Emergent "Quantum" Theory in Complex Adaptive Systems.

PubMed

Minic, Djordje; Pajevic, Sinisa

2016-04-30

Motivated by the question of stability, in this letter we argue that an effective quantum-like theory can emerge in complex adaptive systems. In the concrete example of stochastic Lotka-Volterra dynamics, the relevant effective "Planck constant" associated with such emergent "quantum" theory has the dimensions of the square of the unit of time. Such an emergent quantum-like theory has inherently non-classical stability as well as coherent properties that are not, in principle, endangered by thermal fluctuations and therefore might be of crucial importance in complex adaptive systems.

Emergent “Quantum” Theory in Complex Adaptive Systems

PubMed Central

Minic, Djordje; Pajevic, Sinisa

2017-01-01

Motivated by the question of stability, in this letter we argue that an effective quantum-like theory can emerge in complex adaptive systems. In the concrete example of stochastic Lotka-Volterra dynamics, the relevant effective “Planck constant” associated with such emergent “quantum” theory has the dimensions of the square of the unit of time. Such an emergent quantum-like theory has inherently non-classical stability as well as coherent properties that are not, in principle, endangered by thermal fluctuations and therefore might be of crucial importance in complex adaptive systems. PMID:28890591

Minimization of Dependency Length in Written English

ERIC Educational Resources Information Center

Temperley, David

2007-01-01

Gibson's Dependency Locality Theory (DLT) [Gibson, E. 1998. "Linguistic complexity: locality of syntactic dependencies." "Cognition," 68, 1-76; Gibson, E. 2000. "The dependency locality theory: A distance-based theory of linguistic complexity." In A. Marantz, Y. Miyashita, & W. O'Neil (Eds.), "Image,…

Complexity, Connections, and Soul-Work

ERIC Educational Resources Information Center

Bloch, Deborah P.

2008-01-01

Organizational theory and personal behaviors are both shaped by contemporary thinking and theories regarding spirituality, history, and the order, shape, and direction of modern culture. Complexity theory, discussed in this article, offers some helpful insights into appreciating the relationships and connections often overlooked in today's…

Holographic complexity and noncommutative gauge theory

NASA Astrophysics Data System (ADS)

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.

Computational models and motor learning paradigms: Could they provide insights for neuroplasticity after stroke? An overview.

PubMed

Kiper, Pawel; Szczudlik, Andrzej; Venneri, Annalena; Stozek, Joanna; Luque-Moreno, Carlos; Opara, Jozef; Baba, Alfonc; Agostini, Michela; Turolla, Andrea

2016-10-15

Computational approaches for modelling the central nervous system (CNS) aim to develop theories on processes occurring in the brain that allow the transformation of all information needed for the execution of motor acts. Computational models have been proposed in several fields, to interpret not only the CNS functioning, but also its efferent behaviour. Computational model theories can provide insights into neuromuscular and brain function allowing us to reach a deeper understanding of neuroplasticity. Neuroplasticity is the process occurring in the CNS that is able to permanently change both structure and function due to interaction with the external environment. To understand such a complex process several paradigms related to motor learning and computational modeling have been put forward. These paradigms have been explained through several internal model concepts, and supported by neurophysiological and neuroimaging studies. Therefore, it has been possible to make theories about the basis of different learning paradigms according to known computational models. Here we review the computational models and motor learning paradigms used to describe the CNS and neuromuscular functions, as well as their role in the recovery process. These theories have the potential to provide a way to rigorously explain all the potential of CNS learning, providing a basis for future clinical studies. Copyright © 2016 Elsevier B.V. All rights reserved.

Curcumin derivatives as metal-chelating agents with potential multifunctional activity for pharmaceutical applications.

PubMed

Ferrari, Erika; Benassi, Rois; Sacchi, Stefania; Pignedoli, Francesca; Asti, Mattia; Saladini, Monica

2014-10-01

Curcuminoids represent new perspectives for the development of novel therapeutics for Alzheimer's disease (AD), one probable mechanism of action is related to their metal complexing ability. In this work we examined the metal complexing ability of substituted curcuminoids to propose new chelating molecules with biological properties comparable with curcumin but with improved stability as new potential AD therapeutic agents. The K2T derivatives originate from the insertion of a -CH2COOC(CH3)3 group on the central atom of the diketonic moiety of curcumin. They retain the diketo-ketoenol tautomerism which is solvent dependent. In aqueous solution the prevalent form is the diketo one but the addition of metal ion (Ga(3+), Cu(2+)) causes the dissociation of the enolic proton creating chelate complexes and shifting the tautomeric equilibrium towards the keto-enol form. The formation of metal complexes is followed by both NMR and UV-vis spectroscopy. The density functional theory (DFT) calculations on K2T21 complexes with Ga(3+) and Cu(2+) are performed and compared with those on curcumin complexes. [Ga(K2T21)2(H2O)2](+) was found more stable than curcumin one. Good agreement is detected between calculated and experimental (1)H and (13)C NMR data. The calculated OH bond dissociation energy (BDE) and the OH proton dissociation enthalpy (PDE), allowed to predict the radical scavenging ability of the metal ion complexed with K2T21, while the calculated electronic affinity (EA) and ionization potential (IP) represent yardsticks of antioxidant properties. Eventually theoretical calculations suggest that the proton-transfer-associated superoxide-scavenging activity is enhanced after binding metal ions, and that Ga(3+) complexes display possible superoxide dismutase (SOD)-like activity. Copyright © 2014 Elsevier Inc. All rights reserved.

Aluminum Complexes of N2O23- Formazanate Ligands Supported by Phosphine Oxide Donors.

PubMed

Maar, Ryan R; Rabiee Kenaree, Amir; Zhang, Ruizhong; Tao, Yichen; Katzman, Benjamin D; Staroverov, Viktor N; Ding, Zhifeng; Gilroy, Joe B

2017-10-16

The synthesis and characterization of a new family of phosphine oxide supported aluminum formazanate complexes (7a,b, 8a, 9a) are reported. X-ray diffraction studies showed that the aluminum atoms in the complexes adopt an octahedral geometry in the solid state. The equatorial positions are occupied by an N 2 O 2 3- formazanate ligand, and the axial positions are occupied by L-type phosphine oxide donors. UV-vis absorption spectroscopy revealed that the complexes were strongly absorbing (ε ≈ 30000 M -1 cm -1 ) between 500 and 700 nm. The absorption maxima in this region were simulated using time-dependent density functional theory. With the exception of 3-cyano-substituted complex 7b, which showed maximum luminescence intensity in the presence of excess phosphine oxide, the title complexes are nonemissive in solution and the solid state. The electrochemical properties of the complexes were probed using cyclic voltammetry. Each complex underwent sequential one-electron oxidations in potential ranges of -0.12 to 0.29 V and 0.62 to 0.97 V, relative to the ferrocene/ferrocenium redox couple. Electrochemical reduction events were observed at potentials between -1.34 and -1.75 V. In combination with tri-n-propylamine as a coreactant, complex 7b acted as an electrochemiluminescence emitter with a maximum electrochemiluminescence intensity at a wavelength of 735 nm, red-shifted relative to the photoluminescence maximum of the same compound.

Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan

The success of recently discovered absorber materials for photovoltaic applications has been generating increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band-gap energy. Here, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonradiative efficiency limitsmore » and the respective optimal thickness in the high mobility limit. We also compare our model to the widely applied selection metric by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] with respect to their dependence on thickness, internal luminescence quantum efficiency, and refractive index. Finally, the model is applied to complex refractive indices calculated via electronic structure theory.« less

Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

DOE PAGES

Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan; ...

2017-08-31

The success of recently discovered absorber materials for photovoltaic applications has been generating increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band-gap energy. Here, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonradiative efficiency limitsmore » and the respective optimal thickness in the high mobility limit. We also compare our model to the widely applied selection metric by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] with respect to their dependence on thickness, internal luminescence quantum efficiency, and refractive index. Finally, the model is applied to complex refractive indices calculated via electronic structure theory.« less

Structural and thermodynamic properties of the Cm III ion solvated by water and methanol

DOE PAGES

Kelley, Morgan P.; Yang, Ping; Clark, Sue B.; ...

2016-04-27

The geometric and electronic structures of the 9-coordinate Cm 3+ ion solvated with both water and methanol are systematically investigated in the gas phase at each possible solvent-shell composition and configuration using density functional theory and second-order Møller–Plesset perturbation theory. Ab initio molecular dynamics simulations are employed to assess the effects of second and third solvent shells on the gas-phase structure. The ion–solvent dissociation energy for methanol is greater than that of water, potentially because of increased charge donation to the ion made possible by the electron-rich methyl group. Further, the ion–solvent dissociation energy and the ion–solvent distance are shownmore » to be dependent on the solvent-shell composition. Furthermore, this has implications for solvent exchange, which is generally the rate-limiting step in complexation reactions utilized in the separation of curium from complex metal mixtures that derive from the advanced nuclear fuel cycle.« less

Designing for adaptation to novelty and change: functional information, emergent feature graphics, and higher-level control.

PubMed

Hajdukiewicz, John R; Vicente, Kim J

2002-01-01

Ecological interface design (EID) is a theoretical framework that aims to support worker adaptation to change and novelty in complex systems. Previous evaluations of EID have emphasized representativeness to enhance generalizability of results to operational settings. The research presented here is complementary, emphasizing experimental control to enhance theory building. Two experiments were conducted to test the impact of functional information and emergent feature graphics on adaptation to novelty and change in a thermal-hydraulic process control microworld. Presenting functional information in an interface using emergent features encouraged experienced participants to become perceptually coupled to the interface and thereby to exhibit higher-level control and more successful adaptation to unanticipated events. The absence of functional information or of emergent features generally led to lower-level control and less success at adaptation, the exception being a minority of participants who compensated by relying on analytical reasoning. These findings may have practical implications for shaping coordination in complex systems and fundamental implications for the development of a general unified theory of coordination for the technical, human, and social sciences. Actual or potential applications of this research include the design of human-computer interfaces that improve safety in complex sociotechnical systems.

Gas Phase Chemistry and Molecular Complexity: How Far Do They Go?

NASA Astrophysics Data System (ADS)

Balucani, Nadia

2016-07-01

The accumulation of organic molecules of increasing complexity is believed to be an important step toward the emergence of life. But how massive organic synthesis could occur in primitive Earth, i.e. a water-dominated environment, is a matter of debate. Two alternative theories have been suggested so far: endogenous and exogenous synthesis. In the first theory, the synthesis of simple organic molecules having a strong prebiotic potential (simple prebiotic molecules SPMs, such as H2CO, HCN, HC3N, NH2CHO) occurred directly on our planet starting from simple parent molecules of the atmosphere, liquid water and various energy sources. Miller's experiment was a milestone in this theory, but it was later recognized that the complexity of a planet cannot be reproduced in a single laboratory experiment. Some SPMs have been identified in the N2-dominated atmosphere of Titan (a massive moon of Saturn), which is believed to be reminiscent of the primitive terrestrial atmosphere. As such, the atmosphere of Titan represents a planetary scale laboratory for the comprehension of SPM formation in an environment close enough to primitive Earth and is the current frontier in the endogenous theory exploration. In the exogenous theory, SPMs came from space, the carriers being comets, asteroids and meteorites. The rationale behind this suggestion is that plenty of SPMs have been observed in interstellar clouds (ISCs), including star-forming regions, and in small bodies like comets, asteroids and meteorites. Therefore, the basic idea is that SPMs were formed in the solar nebula, preserved during the early phases of the Solar System formation in the body of comets/asteroids/meteorites and finally delivered to Earth by cometary and meteoritic falls. In this contribution, the status of our knowledge on how SPMs can be formed in the gas phase, either in the primitive terrestrial atmosphere or in the cold nebula from which the Solar System originated, will be presented. Particular attention will be given to neutral-neutral reactions.

The importance of motivation, weapons, and foul odors in driving encounter competition in carnivores.

PubMed

Allen, Maximilian L; Wilmers, Christopher C; Elbroch, L Mark; Golla, Julie M; Wittmer, Heiko U

2016-08-01

Encounter competition is interference competition in which animals directly contend for resources. Ecological theory predicts the trait that determines the resource holding potential (RHP), and hence the winner of encounter competition, is most often body size or mass. The difficulties of observing encounter competition in complex organisms in natural environments, however, has limited opportunities to test this theory across diverse species. We studied the outcome of encounter competition contests among mesocarnivores at deer carcasses in California to determine the most important variables for winning these contests. We found some support for current theory in that body mass is important in determining the winner of encounter competition, but we found that other factors including hunger and species-specific traits were also important. In particular, our top models were "strength and hunger" and "size and hunger," with models emphasizing the complexity of variables influencing outcomes of encounter competition. In addition, our wins above predicted (WAP) statistic suggests that an important aspect that determines the winner of encounter competition is species-specific advantages that increase their RHP, as bobcats (Lynx rufus) and spotted skunks (Spilogale gracilis) won more often than predicted based on mass. In complex organisms, such as mesocarnivores, species-specific adaptations, including strategic behaviors, aggressiveness, and weapons, contribute to competitive advantages and may allow certain species to take control or defend resources better than others. Our results help explain how interspecific competition shapes the occurrence patterns of species in ecological communities. © 2016 by the Ecological Society of America.

Quality of Life Theory I. The IQOL Theory: An Integrative Theory of the Global Quality of Life Concept

PubMed Central

Ventegodt, Soren; Merrick, Joav; Andersen, Niels Jorgen

2003-01-01

Quality of life (QOL) means a good life and we believe that a good life is the same as living a life with a high quality. This paper presents the theoretical and philosophical framework of the Danish Quality of Life Survey, and of the SEQOL, QOL5, and QOL1 questionnaires.The notion of a good life can be observed from subjective to the objective, where this spectrum incorporates a number of existing quality of life theories. We call this spectrum the integrative quality-of-life (IQOL) theory and discuss the following aspects in this paper: well being, satisfaction with life, happiness, meaning in life, the biological information system (“balance”), realizing life potential, fulfillment of needs, and objective factors.The philosophy of life outlined in this paper tries to measure the global quality of life with questions derived from the integrative theory of the quality of life. The IQOL theory is an overall theory or meta-theory encompassing eight more factual theories in a subjective-existential-objective spectrum. Other philosophies of life can stress other aspects of life, but by this notion of introducing such an existential depth into the health and social sciences, we believe to have taken a necessary step towards a new humility and respect for the richness and complexity of life. PMID:14570993

How theory is used and articulated in qualitative research: development of a new typology.

PubMed

Bradbury-Jones, Caroline; Taylor, Julie; Herber, Oliver

2014-11-01

There is a long tradition within qualitative research of theory being central and of critical importance. Qualitative research theory often equates with the methodologies used but this is a complex relationship, plagued by lack of consensus among scholars regarding how theory and methodology are related. This article furthers the debates on how theories are used in qualitative research, how they might influence a study and how they are articulated in publications. The aim is to provide a framework through which the relationship between theory and qualitative research can be understood. We propose a five-point typology on the levels of theoretical visibility, testing this against a range of published research from five key international health, medicine and social science journals. The typology captures a range of visibility--from seemingly absent through to highly visible and applied throughout. There was a clear gradient in this assessment--only a minority appeared to use theory consistently throughout a study. We outline several challenges to consistently applying theory in qualitative research and suggest potential solutions. This article is based on the argument that lack of theory in qualitative research undermines its quality. The typology is offered to assist researchers in applying theory in their own research and critiquing its use in the work of others. Copyright © 2014 Elsevier Ltd. All rights reserved.

Theoretical insights of proton transfer and hydrogen bonded charge transfer complex of 1,2-dimethylimidazolium-3,5-dinitrobenzoate crystal

NASA Astrophysics Data System (ADS)

Afroz, Ziya; Faizan, Mohd.; Alam, Mohammad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-04-01

Proton transfer (PT) and hydrogen bonded charge transfer (HBCT) 1:1 complex of 1,2-dimethylimidazole (DMI) and 3,5-dinitrobenzoic acid (DNBA) have been theoretically analyzed and compared with reported experimental results. Both the structures in the isolated gaseous state have been optimized at DFT/B3LYP/6-311G(d,p) level of theory and further, the PT energy barrier has been calculated from potential energy surface scan. Along with structural investigations, theoretical vibrational spectra have been inspected and compared with the FTIR spectrum. Moreover, frontier molecular analysis has also been carried out.

A computational study on the strength and nature of bifurcated aerogen bonds

NASA Astrophysics Data System (ADS)

Esrafili, Mehdi D.; Sadr-Mousavi, Asma

2018-04-01

A quantum chemical study is performed to unveil the strength and bonding properties of bifurcated aerogen-bonding (BAB) interactions in complexes formed between ZO3 molecules (Z = Ar, Kr and Xe) and 1,2-dihydroxybenzene derivatives. The interaction energies of the resulting complexes are between -7.70 and -15.59 kcal/mol. The nature of BAB interactions is identified by the molecular electrostatic potential, quantum theory of atoms in molecules, noncovalent interaction index and natural bond orbital analyses. The mutual influence between the BAB and a halogen, chalcogen, pnicogen or tetrel bonding interaction is also studied in systems where these interactions coexist.

Educational Philosophy and the Challenge of Complexity Theory

ERIC Educational Resources Information Center

Morrison, Keith

2008-01-01

Complexity theory challenges educational philosophy to reconsider accepted paradigms of teaching, learning and educational research. However, though attractive, not least because of its critique of positivism, its affinity to Dewey and Habermas, and its arguments for openness, diversity, relationships, agency and creativity, the theory is not…

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

ERIC Educational Resources Information Center

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…

The fit between health impact assessment and public policy: practice meets theory.

PubMed

Harris, Patrick; Sainsbury, Peter; Kemp, Lynn

2014-05-01

The last decade has seen increased use of health impact assessment (HIA) to influence public policies developed outside the Health sector. HIA has developed as a structured, linear and technical process to incorporate health, broadly defined, into policy. This is potentially incongruent with complex, non-linear and tactical policy making which does not necessarily consider health. HIA research has however not incorporated existing public policy theory to explain practitioners' experiences with HIA and policy. This research, therefore, used public policy theory to explain HIA practitioners' experiences and investigate 'What is the fit between HIA and public policy?' Empirical findings from nine in-depth interviews with international HIA practitioners were re-analysed against public policy theory. We reviewed the HIA literature for inclusion of public policy theories then compared these for compatibility with our critical realist methodology and the empirical data. The theory 'Policy Cycles and Subsystems' (Howlett et al., 2009) was used to re-analyse the empirical data. HIAs for policy are necessarily both tactical and technical. Within policy subsystems using HIA to influence public policy requires tactically positioning health as a relevant public policy issue and, to facilitate this, institutional support for collaboration between Public Health and other sectors. HIA fits best within the often non-linear public policy cycle as a policy formulation instrument. HIA provides, tactically and technically, a space for practical reasoning to navigate facts, values and processes underlying the substantive and procedural dimensions of policy. Re-analysing empirical experiential data using existing public policy theory provided valuable explanations for future research, policy and practice concerning why and how HIA fits tactically and technically with the world of public policy development. The use of theory and empiricism opens up important possibilities for future research in the search for better explanations of complex practical problems. Copyright © 2014 Elsevier Ltd. All rights reserved.

Slow dynamics in glasses: A comparison between theory and experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phillips, J. C.

Minimalist theories of complex systems are broadly of two kinds: mean field and axiomatic. So far, all theories of complex properties absent from simple systems and intrinsic to glasses are axiomatic. Stretched Exponential Relaxation (SER) is the prototypical complex temporal property of glasses, discovered by Kohlrausch 150 years ago, and now observed almost universally in microscopically homogeneous, complex nonequilibrium materials, including luminescent electronic Coulomb glasses. A critical comparison of alternative axiomatic theories with both numerical simulations and experiments strongly favors channeled dynamical trap models over static percolative or energy landscape models. The topics discussed cover those reported since the author'smore » review article in 1996, with an emphasis on parallels between channel bifurcation in electronic and molecular relaxation.« less

Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components.

PubMed

Makarewicz, Jan; Shirkov, Leonid

2016-05-28

The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center of mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy De of 392 cm(-1) is close to that of 387 cm(-1) calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, De for PAr becomes slightly lower than De for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.

Models and theories of prescribing decisions: A review and suggested a new model.

PubMed

Murshid, Mohsen Ali; Mohaidin, Zurina

2017-01-01

To date, research on the prescribing decisions of physician lacks sound theoretical foundations. In fact, drug prescribing by doctors is a complex phenomenon influenced by various factors. Most of the existing studies in the area of drug prescription explain the process of decision-making by physicians via the exploratory approach rather than theoretical. Therefore, this review is an attempt to suggest a value conceptual model that explains the theoretical linkages existing between marketing efforts, patient and pharmacist and physician decision to prescribe the drugs. The paper follows an inclusive review approach and applies the previous theoretical models of prescribing behaviour to identify the relational factors. More specifically, the report identifies and uses several valuable perspectives such as the 'persuasion theory - elaboration likelihood model', the stimuli-response marketing model', the 'agency theory', the theory of planned behaviour,' and 'social power theory,' in developing an innovative conceptual paradigm. Based on the combination of existing methods and previous models, this paper suggests a new conceptual model of the physician decision-making process. This unique model has the potential for use in further research.

Magnetic exchange couplings from constrained density functional theory: an efficient approach utilizing analytic derivatives.

PubMed

Phillips, Jordan J; Peralta, Juan E

2011-11-14

We introduce a method for evaluating magnetic exchange couplings based on the constrained density functional theory (C-DFT) approach of Rudra, Wu, and Van Voorhis [J. Chem. Phys. 124, 024103 (2006)]. Our method shares the same physical principles as C-DFT but makes use of the fact that the electronic energy changes quadratically and bilinearly with respect to the constraints in the range of interest. This allows us to use coupled perturbed Kohn-Sham spin density functional theory to determine approximately the corrections to the energy of the different spin configurations and construct a priori the relevant energy-landscapes obtained by constrained spin density functional theory. We assess this methodology in a set of binuclear transition-metal complexes and show that it reproduces very closely the results of C-DFT. This demonstrates a proof-of-concept for this method as a potential tool for studying a number of other molecular phenomena. Additionally, routes to improving upon the limitations of this method are discussed. © 2011 American Institute of Physics

QTest: Quantitative Testing of Theories of Binary Choice

PubMed Central

Regenwetter, Michel; Davis-Stober, Clintin P.; Lim, Shiau Hong; Guo, Ying; Popova, Anna; Zwilling, Chris; Cha, Yun-Shil; Messner, William

2014-01-01

The goal of this paper is to make modeling and quantitative testing accessible to behavioral decision researchers interested in substantive questions. We provide a novel, rigorous, yet very general, quantitative diagnostic framework for testing theories of binary choice. This permits the nontechnical scholar to proceed far beyond traditionally rather superficial methods of analysis, and it permits the quantitatively savvy scholar to triage theoretical proposals before investing effort into complex and specialized quantitative analyses. Our theoretical framework links static algebraic decision theory with observed variability in behavioral binary choice data. The paper is supplemented with a custom-designed public-domain statistical analysis package, the QTest software. We illustrate our approach with a quantitative analysis using published laboratory data, including tests of novel versions of “Random Cumulative Prospect Theory.” A major asset of the approach is the potential to distinguish decision makers who have a fixed preference and commit errors in observed choices from decision makers who waver in their preferences. PMID:24999495

Panarchy use in environmental science for risk and resilience planning

USGS Publications Warehouse

Angeler, David G.; Allen, Craig R.; Garmestani, Ahjond S.; Gunderson, Lance H.; Linkov, Igor

2016-01-01

Environmental sciences have an important role in informing sustainable management of built environments by providing insights about the drivers and potentially negative impacts of global environmental change. Here, we discuss panarchy theory, a multi-scale hierarchical concept that accounts for the dynamism of complex socio-ecological systems, especially for those systems with strong cross-scale feedbacks. The idea of panarchy underlies much of system resilience, focusing on how systems respond to known and unknown threats. Panarchy theory can provide a framework for qualitative and quantitative research and application in the environmental sciences, which can in turn inform the ongoing efforts in socio-technical resilience thinking and adaptive and transformative approaches to management.

Fast computation of the Gauss hypergeometric function with all its parameters complex with application to the Pöschl Teller Ginocchio potential wave functions

NASA Astrophysics Data System (ADS)

Michel, N.; Stoitsov, M. V.

2008-04-01

The fast computation of the Gauss hypergeometric function F12 with all its parameters complex is a difficult task. Although the F12 function verifies numerous analytical properties involving power series expansions whose implementation is apparently immediate, their use is thwarted by instabilities induced by cancellations between very large terms. Furthermore, small areas of the complex plane, in the vicinity of z=e, are inaccessible using F12 power series linear transformations. In order to solve these problems, a generalization of R.C. Forrey's transformation theory has been developed. The latter has been successful in treating the F12 function with real parameters. As in real case transformation theory, the large canceling terms occurring in F12 analytical formulas are rigorously dealt with, but by way of a new method, directly applicable to the complex plane. Taylor series expansions are employed to enter complex areas outside the domain of validity of power series analytical formulas. The proposed algorithm, however, becomes unstable in general when |a|, |b|, |c| are moderate or large. As a physical application, the calculation of the wave functions of the analytical Pöschl-Teller-Ginocchio potential involving F12 evaluations is considered. Program summaryProgram title: hyp_2F1, PTG_wf Catalogue identifier: AEAE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAE_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 6839 No. of bytes in distributed program, including test data, etc.: 63 334 Distribution format: tar.gz Programming language: C++, Fortran 90 Computer: Intel i686 Operating system: Linux, Windows Word size: 64 bits Classification: 4.7 Nature of problem: The Gauss hypergeometric function F12, with all its parameters complex, is uniquely calculated in the frame of transformation theory with power series summations, thus providing a very fast algorithm. The evaluation of the wave functions of the analytical Pöschl-Teller-Ginocchio potential is treated as a physical application. Solution method: The Gauss hypergeometric function F12 verifies linear transformation formulas allowing consideration of arguments of a small modulus which then can be handled by a power series. They, however, give rise to indeterminate or numerically unstable cases, when b-a and c-a-b are equal or close to integers. They are properly dealt with through analytical manipulations of the Lanczos expression providing the Gamma function. The remaining zones of the complex plane uncovered by transformation formulas are dealt with Taylor expansions of the F12 function around complex points where linear transformations can be employed. The Pöschl-Teller-Ginocchio potential wave functions are calculated directly with F12 evaluations. Restrictions: The algorithm provides full numerical precision in almost all cases for |a|, |b|, and |c| of the order of one or smaller, but starts to be less precise or unstable when they increase, especially through a, b, and c imaginary parts. While it is possible to run the code for moderate or large |a|, |b|, and |c| and obtain satisfactory results for some specified values, the code is very likely to be unstable in this regime. Unusual features: Two different codes, one for the hypergeometric function and one for the Pöschl-Teller-Ginocchio potential wave functions, are provided in C++ and Fortran 90 versions. Running time: 20,000 F12 function evaluations take an average of one second.

Leadership as an Emergent Feature in Social Organizations: Insights from A Laboratory Simulation Experiment.

PubMed

Curral, Luis; Marques-Quinteiro, Pedro; Gomes, Catarina; Lind, Pedro G

2016-01-01

Recent theoretical contributions have suggested a theory of leadership that is grounded in complexity theory, hence regarding leadership as a complex process (i.e., nonlinear; emergent). This article tests if complexity leadership theory promotes efficiency in work groups. 40 groups of five participants each had to complete four decision making tasks using the city simulation game SimCity4. Before engaging in the four decision making tasks, participants received information regarding what sort of leadership behaviors were more adequate to help them perform better. Results suggest that if complexity leadership theory is applied, groups can achieve higher efficiency over time, when compared with other groups where complexity leadership is not applied. This study goes beyond traditional views of leadership as a centralized form of control, and presents new evidence suggesting that leadership is a collective and emergent phenomenon, anchored in simple rules of behavior.

Leadership as an Emergent Feature in Social Organizations: Insights from A Laboratory Simulation Experiment

PubMed Central

Marques-Quinteiro, Pedro; Gomes, Catarina; Lind, Pedro G.

2016-01-01

Recent theoretical contributions have suggested a theory of leadership that is grounded in complexity theory, hence regarding leadership as a complex process (i.e., nonlinear; emergent). This article tests if complexity leadership theory promotes efficiency in work groups. 40 groups of five participants each had to complete four decision making tasks using the city simulation game SimCity4. Before engaging in the four decision making tasks, participants received information regarding what sort of leadership behaviors were more adequate to help them perform better. Results suggest that if complexity leadership theory is applied, groups can achieve higher efficiency over time, when compared with other groups where complexity leadership is not applied. This study goes beyond traditional views of leadership as a centralized form of control, and presents new evidence suggesting that leadership is a collective and emergent phenomenon, anchored in simple rules of behavior. PMID:27973596

A learning theory account of depression.

PubMed

Ramnerö, Jonas; Folke, Fredrik; Kanter, Jonathan W

2015-06-11

Learning theory provides a foundation for understanding and deriving treatment principles for impacting a spectrum of functional processes relevant to the construct of depression. While behavioral interventions have been commonplace in the cognitive behavioral tradition, most often conceptualized within a cognitive theoretical framework, recent years have seen renewed interest in more purely behavioral models. These modern learning theory accounts of depression focus on the interchange between behavior and the environment, mainly in terms of lack of reinforcement, extinction of instrumental behavior, and excesses of aversive control, and include a conceptualization of relevant cognitive and emotional variables. These positions, drawn from extensive basic and applied research, cohere with biological theories on reduced reward learning and reward responsiveness and views of depression as a heterogeneous, complex set of disorders. Treatment techniques based on learning theory, often labeled Behavioral Activation (BA) focus on activating the individual in directions that increase contact with potential reinforcers, as defined ideographically with the client. BA is considered an empirically well-established treatment that generalizes well across diverse contexts and populations. The learning theory account is discussed in terms of being a parsimonious model and ground for treatments highly suitable for large scale dissemination. © 2015 Scandinavian Psychological Associations and John Wiley & Sons Ltd.

Effects of Constraints and Consequences on Plan Complexity in Conversations About End-of-Life Care.

PubMed

Russell, Jessica

2015-01-01

The current study assessed the role of health care provider constraints and perceived consequences on plan complexity for conversations with patients about end-of-life care. Meta-goal constraints, perceived consequences associated with conversational engagement and planning theory provides the basis for research questions and hypotheses posed. Findings suggested that while the meta-goals of efficiency and politeness were each recognized as important, providers indicated greater concern for politeness during patient interactions concerning treatment options. Reported constraints had no impact on plan complexity. Perceived consequences of conversational engagement were predominantly positive and concerned the patient. Findings may enhance the understanding of social workers in their educational role regarding the potential training needs of health care team members in palliative care contexts.

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

NASA Astrophysics Data System (ADS)

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.

A novel knowledge-based system for interpreting complex engineering drawings: theory, representation, and implementation.

PubMed

Lu, Tong; Tai, Chiew-Lan; Yang, Huafei; Cai, Shijie

2009-08-01

We present a novel knowledge-based system to automatically convert real-life engineering drawings to content-oriented high-level descriptions. The proposed method essentially turns the complex interpretation process into two parts: knowledge representation and knowledge-based interpretation. We propose a new hierarchical descriptor-based knowledge representation method to organize the various types of engineering objects and their complex high-level relations. The descriptors are defined using an Extended Backus Naur Form (EBNF), facilitating modification and maintenance. When interpreting a set of related engineering drawings, the knowledge-based interpretation system first constructs an EBNF-tree from the knowledge representation file, then searches for potential engineering objects guided by a depth-first order of the nodes in the EBNF-tree. Experimental results and comparisons with other interpretation systems demonstrate that our knowledge-based system is accurate and robust for high-level interpretation of complex real-life engineering projects.

Interaction of curcumin with Al(III) and its complex structures based on experiments and theoretical calculations

NASA Astrophysics Data System (ADS)

Jiang, Teng; Wang, Long; Zhang, Sui; Sun, Ping-Chuan; Ding, Chuan-Fan; Chu, Yan-Qiu; Zhou, Ping

2011-10-01

Curcumin has been recognized as a potential natural drug to treat the Alzheimer's disease (AD) by chelating baleful metal ions, scavenging radicals and preventing the amyloid β (Aβ) peptides from the aggregation. In this paper, Al(III)-curcumin complexes with Al(III) were synthesized and characterized by liquid-state 1H, 13C and 27Al nuclear magnetic resonance (NMR), mass spectroscopy (MS), ultraviolet spectroscopy (UV) and generalized 2D UV-UV correlation spectroscopy. In addition, the density functional theory (DFT)-based UV and chemical shift calculations were also performed to view insight into the structures and properties of curcumin and its complexes. It was revealed that curcumin could interact strongly with Al(III) ion, and form three types of complexes under different molar ratios of [Al(III)]/[curcumin], which would restrain the interaction of Al(III) with the Aβ peptide, reducing the toxicity effect of Al(III) on the peptide.

A New Metrics for Countries' Fitness and Products' Complexity

NASA Astrophysics Data System (ADS)

Tacchella, Andrea; Cristelli, Matthieu; Caldarelli, Guido; Gabrielli, Andrea; Pietronero, Luciano

2012-10-01

Classical economic theories prescribe specialization of countries industrial production. Inspection of the country databases of exported products shows that this is not the case: successful countries are extremely diversified, in analogy with biosystems evolving in a competitive dynamical environment. The challenge is assessing quantitatively the non-monetary competitive advantage of diversification which represents the hidden potential for development and growth. Here we develop a new statistical approach based on coupled non-linear maps, whose fixed point defines a new metrics for the country Fitness and product Complexity. We show that a non-linear iteration is necessary to bound the complexity of products by the fitness of the less competitive countries exporting them. We show that, given the paradigm of economic complexity, the correct and simplest approach to measure the competitiveness of countries is the one presented in this work. Furthermore our metrics appears to be economically well-grounded.

Role of halogen and hydrogen bonds for stabilization of antithyroid drugs with hypohalous acids (HOX, X = I, Br, and Cl) adducts

NASA Astrophysics Data System (ADS)

El-Sheshtawy, Hamdy S.; El-Mehasseb, Ibrahim

2017-11-01

The mechanism for the inhibition of thyroid hormones by the thioamide-like antithyroid drug is a key process in the thyroid gland function. Therefore, in this study theoretical investigation of the molecular interaction between two antithyroid drugs, namely methimazol (MMI) and thiazoline-2-thione (T2T), with the hypohalous acids (HOX, X = I, Br, and Cl), which act as heme-linked halogenated species to tyrosine residue was discussed. The calculations were performed by M06-2X and MP2 using aug-cc-pVDZ level of theory. In addition, wB97xd/6-31G* level of theory was used in order to account for the dispersion forces. The results show the possible formation of three adducts, which is stabilized by halogen bond (I), both halogen and hydrogen bonds (II), two hydrogen bonds (III). The binding energies of the complexes reveals stabilization in the order III > II > I. The binding energies of the complexes was increased with increasing the electron affinity and polarizability of halogen atom, the dipole moment of the complexes (I and II), the electrostatic potential on halogen atom (Vmax:i.e σ-hole), and the charge-transfer process through the halogen bond in I. On the other hand, the binding energies of the complexes decreased with increasing the halogen atom electronegativity and the dipole moment of complex III. Natural bond orbital (NBO) analysis was used to investigate the molecular orbital interactions and the charge transfer process upon complexation.

The potential of social entrepreneurship: conceptual tools for applying citizenship theory to policy and practice.

PubMed

Caldwell, Kate; Harris, Sarah Parker; Renko, Maija

2012-12-01

Contemporary policy encourages self-employment and entrepreneurship as a vehicle for empowerment and self-sufficiency among people with disabilities. However, such encouragement raises important citizenship questions concerning the participation of people with intellectual and developmental disabilities (IDD). As an innovative strategy for addressing pressing social and economic problems, "social entrepreneurship" has become a phrase that is gaining momentum in the IDD community--one that carries with it a very distinct history. Although social entrepreneurship holds the potential to be an empowering source of job creation and social innovation, it also has the potential to be used to further disenfranchise this marginalized population. It is crucial that in moving forward society takes care not to perpetuate existing models of oppression, particularly in regard to the social and economic participation of people with IDD. The conceptual tools addressed in this article can inform the way that researchers, policymakers, and practitioners approach complex issues, such as social entrepreneurship, to improve communication among disciplines while retaining an integral focus on rights and social justice by framing this issue within citizenship theory.

"Synergistic selection": a Darwinian frame for the evolution of complexity.

PubMed

Corning, Peter A; Szathmáry, Eörs

2015-04-21

Non-Darwinian theories about the emergence and evolution of complexity date back at least to Lamarck, and include those of Herbert Spencer and the "emergent evolution" theorists of the later nineteenth and early twentieth centuries. In recent decades, this approach has mostly been espoused by various practitioners in biophysics and complexity theory. However, there is a Darwinian alternative - in essence, an economic theory of complexity - proposing that synergistic effects of various kinds have played an important causal role in the evolution of complexity, especially in the "major transitions". This theory is called the "synergism hypothesis". We posit that otherwise unattainable functional advantages arising from various cooperative phenomena have been favored over time in a dynamic that the late John Maynard Smith characterized and modeled as "synergistic selection". The term highlights the fact that synergistic "wholes" may become interdependent "units" of selection. We provide some historical perspective on this issue, as well as a brief explication of the underlying theory and the concept of synergistic selection, and we describe two relevant models. Copyright © 2015 Elsevier Ltd. All rights reserved.

Reliability analysis in interdependent smart grid systems

NASA Astrophysics Data System (ADS)

Peng, Hao; Kan, Zhe; Zhao, Dandan; Han, Jianmin; Lu, Jianfeng; Hu, Zhaolong

2018-06-01

Complex network theory is a useful way to study many real complex systems. In this paper, a reliability analysis model based on complex network theory is introduced in interdependent smart grid systems. In this paper, we focus on understanding the structure of smart grid systems and studying the underlying network model, their interactions, and relationships and how cascading failures occur in the interdependent smart grid systems. We propose a practical model for interdependent smart grid systems using complex theory. Besides, based on percolation theory, we also study the effect of cascading failures effect and reveal detailed mathematical analysis of failure propagation in such systems. We analyze the reliability of our proposed model caused by random attacks or failures by calculating the size of giant functioning components in interdependent smart grid systems. Our simulation results also show that there exists a threshold for the proportion of faulty nodes, beyond which the smart grid systems collapse. Also we determine the critical values for different system parameters. In this way, the reliability analysis model based on complex network theory can be effectively utilized for anti-attack and protection purposes in interdependent smart grid systems.

Improving measurement of injection drug risk behavior using item response theory.

PubMed

Janulis, Patrick

2014-03-01

Recent research highlights the multiple steps to preparing and injecting drugs and the resultant viral threats faced by drug users. This research suggests that more sensitive measurement of injection drug HIV risk behavior is required. In addition, growing evidence suggests there are gender differences in injection risk behavior. However, the potential for differential item functioning between genders has not been explored. To explore item response theory as an improved measurement modeling technique that provides empirically justified scaling of injection risk behavior and to examine for potential gender-based differential item functioning. Data is used from three studies in the National Institute on Drug Abuse's Criminal Justice Drug Abuse Treatment Studies. A two-parameter item response theory model was used to scale injection risk behavior and logistic regression was used to examine for differential item functioning. Item fit statistics suggest that item response theory can be used to scale injection risk behavior and these models can provide more sensitive estimates of risk behavior. Additionally, gender-based differential item functioning is present in the current data. Improved measurement of injection risk behavior using item response theory should be encouraged as these models provide increased congruence between construct measurement and the complexity of injection-related HIV risk. Suggestions are made to further improve injection risk behavior measurement. Furthermore, results suggest direct comparisons of composite scores between males and females may be misleading and future work should account for differential item functioning before comparing levels of injection risk behavior.

Institutionalization of evidence-informed practices in healthcare settings

PubMed Central

2012-01-01

Background The effective and timely integration of the best available research evidence into healthcare practice has considerable potential to improve the quality of provided care. Knowledge translation (KT) approaches aim to develop, implement, and evaluate strategies to address the research-practice gap. However, most KT research has been directed toward implementation strategies that apply cognitive, behavioral, and, to a lesser extent, organizational theories. In this paper, we discuss the potential of institutional theory to inform KT-related research. Discussion Despite significant research, there is still much to learn about how to achieve KT within healthcare systems and practices. Institutional theory, focusing on the processes by which new ideas and concepts become accepted within their institutional environments, holds promise for advancing KT efforts and research. To propose new directions for future KT research, we present some of the main concepts of institutional theory and discuss their application to KT research by outlining how institutionalization of new practices can lead to their ongoing use in organizations. In addition, we discuss the circumstances under which institutionalized practices dissipate and give way to new insights and ideas that can lead to new, more effective practices. Summary KT research informed by institutional theory can provide important insights into how knowledge becomes implemented, routinized, and accepted as institutionalized practices. Future KT research should employ both quantitative and qualitative research designs to examine the specifics of sustainability, institutionalization, and deinstitutionalization of practices to enhance our understanding of these complex constructs. PMID:23171660

Institutionalization of evidence-informed practices in healthcare settings.

PubMed

Novotná, Gabriela; Dobbins, Maureen; Henderson, Joanna

2012-11-21

The effective and timely integration of the best available research evidence into healthcare practice has considerable potential to improve the quality of provided care. Knowledge translation (KT) approaches aim to develop, implement, and evaluate strategies to address the research-practice gap. However, most KT research has been directed toward implementation strategies that apply cognitive, behavioral, and, to a lesser extent, organizational theories. In this paper, we discuss the potential of institutional theory to inform KT-related research. Despite significant research, there is still much to learn about how to achieve KT within healthcare systems and practices. Institutional theory, focusing on the processes by which new ideas and concepts become accepted within their institutional environments, holds promise for advancing KT efforts and research. To propose new directions for future KT research, we present some of the main concepts of institutional theory and discuss their application to KT research by outlining how institutionalization of new practices can lead to their ongoing use in organizations. In addition, we discuss the circumstances under which institutionalized practices dissipate and give way to new insights and ideas that can lead to new, more effective practices. KT research informed by institutional theory can provide important insights into how knowledge becomes implemented, routinized, and accepted as institutionalized practices. Future KT research should employ both quantitative and qualitative research designs to examine the specifics of sustainability, institutionalization, and deinstitutionalization of practices to enhance our understanding of these complex constructs.

The complex and quaternionic quantum bit from relativity of simultaneity on an interferometer

NASA Astrophysics Data System (ADS)

Garner, Andrew J. P.; Müller, Markus P.; Dahlsten, Oscar C. O.

2017-12-01

The patterns of fringes produced by an interferometer have long been important testbeds for our best contemporary theories of physics. Historically, interference has been used to contrast quantum mechanics with classical physics, but recently experiments have been performed that test quantum theory against even more exotic alternatives. A physically motivated family of theories are those where the state space of a two-level system is given by a sphere of arbitrary dimension. This includes classical bits, and real, complex and quaternionic quantum theory. In this paper, we consider relativity of simultaneity (i.e. that observers may disagree about the order of events at different locations) as applied to a two-armed interferometer, and show that this forbids most interference phenomena more complicated than those of complex quantum theory. If interference must depend on some relational property of the setting (such as path difference), then relativity of simultaneity will limit state spaces to standard complex quantum theory, or a subspace thereof. If this relational assumption is relaxed, we find one additional theory compatible with relativity of simultaneity: quaternionic quantum theory. Our results have consequences for current laboratory interference experiments: they have to be designed carefully to avoid rendering beyond-quantum effects invisible by relativity of simultaneity.

The complex and quaternionic quantum bit from relativity of simultaneity on an interferometer.

PubMed

Garner, Andrew J P; Müller, Markus P; Dahlsten, Oscar C O

2017-12-01

The patterns of fringes produced by an interferometer have long been important testbeds for our best contemporary theories of physics. Historically, interference has been used to contrast quantum mechanics with classical physics, but recently experiments have been performed that test quantum theory against even more exotic alternatives. A physically motivated family of theories are those where the state space of a two-level system is given by a sphere of arbitrary dimension. This includes classical bits, and real, complex and quaternionic quantum theory. In this paper, we consider relativity of simultaneity (i.e. that observers may disagree about the order of events at different locations) as applied to a two-armed interferometer, and show that this forbids most interference phenomena more complicated than those of complex quantum theory. If interference must depend on some relational property of the setting (such as path difference), then relativity of simultaneity will limit state spaces to standard complex quantum theory, or a subspace thereof. If this relational assumption is relaxed, we find one additional theory compatible with relativity of simultaneity: quaternionic quantum theory. Our results have consequences for current laboratory interference experiments: they have to be designed carefully to avoid rendering beyond-quantum effects invisible by relativity of simultaneity.

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zuev, Dmitry; Jagau, Thomas-C.; Krylov, Anna I.

2014-07-14

A production-level implementation of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) for electron attachment and excitation energies augmented by a complex absorbing potential (CAP) is presented. The new method enables the treatment of metastable states within the EOM-CC formalism in a similar manner as bound states. The numeric performance of the method and the sensitivity of resonance positions and lifetimes to the CAP parameters and the choice of one-electron basis set are investigated. A protocol for studying molecular shape resonances based on the use of standard basis sets and a universal criterion for choosing the CAP parameters are presented. Our resultsmore » for a variety of π{sup *} shape resonances of small to medium-size molecules demonstrate that CAP-augmented EOM-CCSD is competitive relative to other theoretical approaches for the treatment of resonances and is often able to reproduce experimental results.« less

Machine Learning Estimates of Natural Product Conformational Energies

PubMed Central

Rupp, Matthias; Bauer, Matthias R.; Wilcken, Rainer; Lange, Andreas; Reutlinger, Michael; Boeckler, Frank M.; Schneider, Gisbert

2014-01-01

Machine learning has been used for estimation of potential energy surfaces to speed up molecular dynamics simulations of small systems. We demonstrate that this approach is feasible for significantly larger, structurally complex molecules, taking the natural product Archazolid A, a potent inhibitor of vacuolar-type ATPase, from the myxobacterium Archangium gephyra as an example. Our model estimates energies of new conformations by exploiting information from previous calculations via Gaussian process regression. Predictive variance is used to assess whether a conformation is in the interpolation region, allowing a controlled trade-off between prediction accuracy and computational speed-up. For energies of relaxed conformations at the density functional level of theory (implicit solvent, DFT/BLYP-disp3/def2-TZVP), mean absolute errors of less than 1 kcal/mol were achieved. The study demonstrates that predictive machine learning models can be developed for structurally complex, pharmaceutically relevant compounds, potentially enabling considerable speed-ups in simulations of larger molecular structures. PMID:24453952

Quantum field theory in spaces with closed timelike curves

NASA Astrophysics Data System (ADS)

Boulware, David G.

1992-11-01

Gott spacetime has closed timelike curves, but no locally anomalous stress energy. A complete orthonormal set of eigenfunctions of the wave operator is found in the special case of a spacetime in which the total deficit angle is 2π. A scalar quantum field theory is constructed using these eigenfunctions. The resultant interacting quantum field theory is not unitary because the field operators can create real, on-shell, particles in the noncausal region. These particles propagate for finite proper time accumulating an arbitrary phase before being annihilated at the same spacetime point as that at which they were created. As a result, the effective potential within the noncausal region is complex, and probability is not conserved. The stress tensor of the scalar field is evaluated in the neighborhood of the Cauchy horizon; in the case of a sufficiently small Compton wavelength of the field, the stress tensor is regular and cannot prevent the formation of the Cauchy horizon.

Control theory based airfoil design using the Euler equations

NASA Technical Reports Server (NTRS)

Jameson, Antony; Reuther, James

1994-01-01

This paper describes the implementation of optimization techniques based on control theory for airfoil design. In our previous work it was shown that control theory could be employed to devise effective optimization procedures for two-dimensional profiles by using the potential flow equation with either a conformal mapping or a general coordinate system. The goal of our present work is to extend the development to treat the Euler equations in two-dimensions by procedures that can readily be generalized to treat complex shapes in three-dimensions. Therefore, we have developed methods which can address airfoil design through either an analytic mapping or an arbitrary grid perturbation method applied to a finite volume discretization of the Euler equations. Here the control law serves to provide computationally inexpensive gradient information to a standard numerical optimization method. Results are presented for both the inverse problem and drag minimization problem.

Social cognitive theory of gender development and differentiation.

PubMed

Bussey, K; Bandura, A

1999-10-01

Human differentiation on the basis of gender is a fundamental phenomenon that affects virtually every aspect of people's daily lives. This article presents the social cognitive theory of gender role development and functioning. It specifies how gender conceptions are constructed from the complex mix of experiences and how they operate in concert with motivational and self-regulatory mechanisms to guide gender-linked conduct throughout the life course. The theory integrates psychological and sociostructural determinants within a unified conceptual structure. In this theoretical perspective, gender conceptions and roles are the product of a broad network of social influences operating interdependently in a variety of societal subsystems. Human evolution provides bodily structures and biological potentialities that permit a range of possibilities rather than dictate a fixed type of gender differentiation. People contribute to their self-development and bring about social changes that define and structure gender relationships through their agentic actions within the interrelated systems of influence.

Self-reference and predictive, normative and prescriptive approaches in applications of systems thinking in social sciences—(Survey)

NASA Astrophysics Data System (ADS)

Mesjasz, Czesław

2000-05-01

Cybernetics, systems thinking or systems theory, have been viewed as instruments of enhancing predictive, normative and prescriptive capabilities of the social sciences, beginning from microscale-management and ending with various reference to the global system. Descriptions, explanations and predictions achieved thanks to various systems ideas were also viewed as supportive for potential governance of social phenomena. The main aim of the paper is to examine what could be the possible applications of modern systems thinking in predictive, normative and prescriptive approaches in modern social sciences, beginning from management theory and ending with global studies. Attention is paid not only to "classical" mathematical systems models but also to the role of predictive, normative and prescriptive interpretations of analogies and metaphors associated with application of the classical ("first order cybernetics") and modern ("second order cybernetics", "complexity theory") systems thinking in social sciences.

Coherent states formulation of polymer field theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Man, Xingkun; Villet, Michael C.; Materials Research Laboratory, University of California, Santa Barbara, California 93106

2014-01-14

We introduce a stable and efficient complex Langevin (CL) scheme to enable the first direct numerical simulations of the coherent-states (CS) formulation of polymer field theory. In contrast with Edwards’ well-known auxiliary-field (AF) framework, the CS formulation does not contain an embedded nonlinear, non-local, implicit functional of the auxiliary fields, and the action of the field theory has a fully explicit, semi-local, and finite-order polynomial character. In the context of a polymer solution model, we demonstrate that the new CS-CL dynamical scheme for sampling fluctuations in the space of coherent states yields results in good agreement with now-standard AF-CL simulations.more » The formalism is potentially applicable to a broad range of polymer architectures and may facilitate systematic generation of trial actions for use in coarse-graining and numerical renormalization-group studies.« less

Evolution of complexity following a quantum quench in free field theory

NASA Astrophysics Data System (ADS)

Alves, Daniel W. F.; Camilo, Giancarlo

2018-06-01

Using a recent proposal of circuit complexity in quantum field theories introduced by Jefferson and Myers, we compute the time evolution of the complexity following a smooth mass quench characterized by a time scale δ t in a free scalar field theory. We show that the dynamics has two distinct phases, namely an early regime of approximately linear evolution followed by a saturation phase characterized by oscillations around a mean value. The behavior is similar to previous conjectures for the complexity growth in chaotic and holographic systems, although here we have found that the complexity may grow or decrease depending on whether the quench increases or decreases the mass, and also that the time scale for saturation of the complexity is of order δ t (not parametrically larger).

Next-to-next-to-leading order gravitational spin-orbit coupling via the effective field theory for spinning objects in the post-Newtonian scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levi, Michele; Steinhoff, Jan, E-mail: michele.levi@upmc.fr, E-mail: jan.steinhoff@aei.mpg.de

2016-01-01

We implement the effective field theory for gravitating spinning objects in the post-Newtonian scheme at the next-to-next-to-leading order level to derive the gravitational spin-orbit interaction potential at the third and a half post-Newtonian order for rapidly rotating compact objects. From the next-to-next-to-leading order interaction potential, which we obtain here in a Lagrangian form for the first time, we derive straightforwardly the corresponding Hamiltonian. The spin-orbit sector constitutes the most elaborate spin dependent sector at each order, and accordingly we encounter a proliferation of the relevant Feynman diagrams, and a significant increase of the computational complexity. We present in detail themore » evaluation of the interaction potential, going over all contributing Feynman diagrams. The computation is carried out in terms of the ''nonrelativistic gravitational'' fields, which are advantageous also in spin dependent sectors, together with the various gauge choices included in the effective field theory for gravitating spinning objects, which also optimize the calculation. In addition, we automatize the effective field theory computations, and carry out the automated computations in parallel. Such automated effective field theory computations would be most useful to obtain higher order post-Newtonian corrections. We compare our Hamiltonian to the ADM Hamiltonian, and arrive at a complete agreement between the ADM and effective field theory results. Finally, we provide Hamiltonians in the center of mass frame, and complete gauge invariant relations among the binding energy, angular momentum, and orbital frequency of an inspiralling binary with generic compact spinning components to third and a half post-Newtonian order. The derivation presented here is essential to obtain further higher order post-Newtonian corrections, and to reach the accuracy level required for the successful detection of gravitational radiation.« less

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

ERIC Educational Resources Information Center

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…

Teaching the Dynamics of Framing Competitions

ERIC Educational Resources Information Center

Rinke, Eike Mark

2012-01-01

Framing theory is one of the most thriving and complex fields of communication theory, and as such it has grown to be an integral part of many political communication, public opinion, and communication theory courses. Part of the complexity stems from scholars' efforts to develop accounts of framing processes that are closer to the "real world" of…

Applying Chaos Theory to Lesson Planning and Delivery

ERIC Educational Resources Information Center

Cvetek, Slavko

2008-01-01

In this article, some of the ways in which thinking about chaos theory can help teachers and student-teachers to accept uncertainty and randomness as natural conditions in the classroom are considered. Building on some key features of complex systems commonly attributed to chaos theory (e.g. complexity, nonlinearity, sensitivity to initial…

The Complexity of Language Learning

ERIC Educational Resources Information Center

Nelson, Charles

2011-01-01

This paper takes a complexity theory approach to looking at language learning, an approach that investigates how language learners adapt to and interact with people and their environment. Based on interviews with four graduate students, it shows how complexity theory can help us understand both the situatedness of language learning and also…

Ecosystemic Complexity Theory of Conflict: Understanding the Fog of Conflict

ERIC Educational Resources Information Center

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…

Synthesis, characterization, antimicrobial activity and DFT studies of 2-(pyrimidin-2-ylamino)naphthalene-1,4-dione and its Mn(II), Co(II), Ni(II) and Zn(II) complexes

NASA Astrophysics Data System (ADS)

Chioma, Festus; Ekennia, Anthony C.; Ibeji, Collins U.; Okafor, Sunday N.; Onwudiwe, Damian C.; Osowole, Aderoju A.; Ujam, Oguejiofo T.

2018-07-01

A pyrimidine-based ligand, 2-(pyrimidin-2-ylamino)naphthalene-1,4-dione (L), has been synthesized by the reaction of 2-aminopyrimidine with 2-hydroxy-1,4-napthoquinone. Reaction of the ligand with Ni(II), Co(II), Mn(II) and Zn(II) acetate gave the corresponding metal complexes which were characterized by spectroscopic techniques, (infrared, electronic), elemental analysis, room-temperature magnetometry, conductance measurements and thermogravimetry-differential scanning calorimetry (TG-DSC) analyses. The room-temperature magnetic data and electronic spectral measurements of the complexes gave evidence of 4-coordinate square planar/tetrahedral geometry. The thermal analyses values obtained indicated the monohydrate complexes. The antimicrobial screening of the compounds showed mild to very good results. The Mn(II) complex showed the best result within in the range of 11.5-29 mm. The electronic, structural and spectroscopic properties of the complexes were further discussed using density functional theory. Molecular docking studies showed significant binding affinity with the drug targets and the metal complexes have potentials to be used as drugs.

Theory of superconductivity with non-Hermitian and parity-time reversal symmetric Cooper pairing symmetry

NASA Astrophysics Data System (ADS)

Ghatak, Ananya; Das, Tanmoy

2018-01-01

Recently developed parity (P ) and time-reversal (T ) symmetric non-Hermitian systems govern a rich variety of new and characteristically distinct physical properties, which may or may not have a direct analog in their Hermitian counterparts. We study here a non-Hermitian, PT -symmetric superconducting Hamiltonian that possesses a real quasiparticle spectrum in the PT -unbroken region of the Brillouin zone. Within a single-band mean-field theory, we find that real quasiparticle energies are possible when the superconducting order parameter itself is either Hermitian or anti-Hermitian. Within the corresponding Bardeen-Cooper-Schrieffer (BCS) theory, we find that several properties are characteristically distinct and novel in the non-Hermitian pairing case than its Hermitian counterpart. One of our significant findings is that while a Hermitian superconductor gives a second-order phase transition, the non-Hermitian one produces a robust first-order phase transition. The corresponding thermodynamic properties and the Meissner effect are also modified accordingly. Finally, we discuss how such a PT -symmetric pairing can emerge from an antisymmetric potential, such as the Dzyloshinskii-Moriya interaction, but with an external bath, or complex potential, among others.

Systems and complexity thinking in the general practice literature: an integrative, historical narrative review.

PubMed

Sturmberg, Joachim P; Martin, Carmel M; Katerndahl, David A

2014-01-01

Over the past 7 decades, theories in the systems and complexity sciences have had a major influence on academic thinking and research. We assessed the impact of complexity science on general practice/family medicine. We performed a historical integrative review using the following systematic search strategy: medical subject heading [humans] combined in turn with the terms complex adaptive systems, nonlinear dynamics, systems biology, and systems theory, limited to general practice/family medicine and published before December 2010. A total of 16,242 articles were retrieved, of which 49 were published in general practice/family medicine journals. Hand searches and snowballing retrieved another 35. After a full-text review, we included 56 articles dealing specifically with systems sciences and general/family practice. General practice/family medicine engaged with the emerging systems and complexity theories in 4 stages. Before 1995, articles tended to explore common phenomenologic general practice/family medicine experiences. Between 1995 and 2000, articles described the complex adaptive nature of this discipline. Those published between 2000 and 2005 focused on describing the system dynamics of medical practice. After 2005, articles increasingly applied the breadth of complex science theories to health care, health care reform, and the future of medicine. This historical review describes the development of general practice/family medicine in relation to complex adaptive systems theories, and shows how systems sciences more accurately reflect the discipline's philosophy and identity. Analysis suggests that general practice/family medicine first embraced systems theories through conscious reorganization of its boundaries and scope, before applying empirical tools. Future research should concentrate on applying nonlinear dynamics and empirical modeling to patient care, and to organizing and developing local practices, engaging in community development, and influencing health care reform.

Systems and Complexity Thinking in the General Practice Literature: An Integrative, Historical Narrative Review

PubMed Central

Sturmberg, Joachim P.; Martin, Carmel M.; Katerndahl, David A.

2014-01-01

PURPOSE Over the past 7 decades, theories in the systems and complexity sciences have had a major influence on academic thinking and research. We assessed the impact of complexity science on general practice/family medicine. METHODS We performed a historical integrative review using the following systematic search strategy: medical subject heading [humans] combined in turn with the terms complex adaptive systems, nonlinear dynamics, systems biology, and systems theory, limited to general practice/family medicine and published before December 2010. A total of 16,242 articles were retrieved, of which 49 were published in general practice/family medicine journals. Hand searches and snowballing retrieved another 35. After a full-text review, we included 56 articles dealing specifically with systems sciences and general/family practice. RESULTS General practice/family medicine engaged with the emerging systems and complexity theories in 4 stages. Before 1995, articles tended to explore common phenomenologic general practice/family medicine experiences. Between 1995 and 2000, articles described the complex adaptive nature of this discipline. Those published between 2000 and 2005 focused on describing the system dynamics of medical practice. After 2005, articles increasingly applied the breadth of complex science theories to health care, health care reform, and the future of medicine. CONCLUSIONS This historical review describes the development of general practice/family medicine in relation to complex adaptive systems theories, and shows how systems sciences more accurately reflect the discipline’s philosophy and identity. Analysis suggests that general practice/family medicine first embraced systems theories through conscious reorganization of its boundaries and scope, before applying empirical tools. Future research should concentrate on applying nonlinear dynamics and empirical modeling to patient care, and to organizing and developing local practices, engaging in community development, and influencing health care reform. PMID:24445105

Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials.

PubMed

Bistafa, Carlos; Kitamura, Yukichi; Martins-Costa, Marilia T C; Nagaoka, Masataka; Ruiz-López, Manuel F

2018-06-12

We describe a method to locate stationary points in the free-energy hypersurface of complex molecular systems using high-level correlated ab initio potentials. In this work, we assume a combined QM/MM description of the system although generalization to full ab initio potentials or other theoretical schemes is straightforward. The free-energy gradient (FEG) is obtained as the mean force acting on relevant nuclei using a dual level strategy. First, a statistical simulation is carried out using an appropriate, low-level quantum mechanical force-field. Free-energy perturbation (FEP) theory is then used to obtain the free-energy derivatives for the target, high-level quantum mechanical force-field. We show that this composite FEG-FEP approach is able to reproduce the results of a standard free-energy minimization procedure with high accuracy, while simultaneously allowing for a drastic reduction of both computational and wall-clock time. The method has been applied to study the structure of the water molecule in liquid water at the QCISD/aug-cc-pVTZ level of theory, using the sampling from QM/MM molecular dynamics simulations at the B3LYP/6-311+G(d,p) level. The obtained values for the geometrical parameters and for the dipole moment of the water molecule are within the experimental error, and they also display an excellent agreement when compared to other theoretical estimations. The developed methodology represents therefore an important step toward the accurate determination of the mechanism, kinetics, and thermodynamic properties of processes in solution, in enzymes, and in other disordered chemical systems using state-of-the-art ab initio potentials.

Implications of streamlining theory for microbial ecology

PubMed Central

Giovannoni, Stephen J; Cameron Thrash, J; Temperton, Ben

2014-01-01

Whether a small cell, a small genome or a minimal set of chemical reactions with self-replicating properties, simplicity is beguiling. As Leonardo da Vinci reportedly said, ‘simplicity is the ultimate sophistication'. Two diverging views of simplicity have emerged in accounts of symbiotic and commensal bacteria and cosmopolitan free-living bacteria with small genomes. The small genomes of obligate insect endosymbionts have been attributed to genetic drift caused by small effective population sizes (Ne). In contrast, streamlining theory attributes small cells and genomes to selection for efficient use of nutrients in populations where Ne is large and nutrients limit growth. Regardless of the cause of genome reduction, lost coding potential eventually dictates loss of function. Consequences of reductive evolution in streamlined organisms include atypical patterns of prototrophy and the absence of common regulatory systems, which have been linked to difficulty in culturing these cells. Recent evidence from metagenomics suggests that streamlining is commonplace, may broadly explain the phenomenon of the uncultured microbial majority, and might also explain the highly interdependent (connected) behavior of many microbial ecosystems. Streamlining theory is belied by the observation that many successful bacteria are large cells with complex genomes. To fully appreciate streamlining, we must look to the life histories and adaptive strategies of cells, which impose minimum requirements for complexity that vary with niche. PMID:24739623

Next-to-next-to-leading order gravitational spin-squared potential via the effective field theory for spinning objects in the post-Newtonian scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levi, Michele; Steinhoff, Jan, E-mail: michele.levi@upmc.fr, E-mail: jan.steinhoff@aei.mpg.de

2016-01-01

The next-to-next-to-leading order spin-squared interaction potential for generic compact binaries is derived for the first time via the effective field theory for gravitating spinning objects in the post-Newtonian scheme. The spin-squared sector is an intricate one, as it requires the consideration of the point particle action beyond minimal coupling, and mainly involves the spin-squared worldline couplings, which are quite complex, compared to the worldline couplings from the minimal coupling part of the action. This sector also involves the linear in spin couplings, as we go up in the nonlinearity of the interaction, and in the loop order. Hence, there ismore » an excessive increase in the number of Feynman diagrams, of which more are higher loop ones. We provide all the Feynman diagrams and their values. The beneficial ''nonrelativistic gravitational'' fields are employed in the computation. This spin-squared correction, which enters at the fourth post-Newtonian order for rapidly rotating compact objects, completes the conservative sector up to the fourth post-Newtonian accuracy. The robustness of the effective field theory for gravitating spinning objects is shown here once again, as demonstrated in a recent series of papers by the authors, which obtained all spin dependent sectors, required up to the fourth post-Newtonian accuracy. The effective field theory of spinning objects allows to directly obtain the equations of motion, and the Hamiltonians, and these will be derived for the potential obtained here in a forthcoming paper.« less

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.

PubMed

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sissay, Adonay; Abanador, Paul; Mauger, François

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagatingmore » the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.« less

Quantum mechanical design and structures of hexanuclear sandwich complex and its multidecker sandwich clusters (Li6)n([18]annulene)n+1 (n = 1-3).

PubMed

Wang, Shu-Jian; Li, Ying; Wu, Di; Wang, Yin-Feng; Li, Zhi-Ru

2012-09-13

By means of density functional theory, a hexanuclear sandwich complex [18]annulene-Li6-[18]annulene which consists of a central Li6 hexagon ring and large face-capping ligands, [18]annulene, is designed and investigated. The large interaction energy and HOMO-LUMO gap suggest that this novel charge-separated complex is highly stable and may be experimentally synthesized. In addition, the stability found in the [18]annulene-Li6-[18]annulene complex extends to multidecker sandwich clusters (Li6)n([18]annulene)n+1 (n = 2-3). The energy gain upon addition of a [18]annulene-Li6 unit to (Li6)n-1([18]annulene)n is pretty large (96.97-98.22 kcal/mol), indicating that even larger multideckers will also be very stable. Similar to ferrocene, such a hexanuclear sandwich complex could be considered as a versatile building block to find potential applications in different areas of chemistry, such as nanoscience and material science.

Reliability Standards of Complex Engineering Systems

NASA Astrophysics Data System (ADS)

Galperin, E. M.; Zayko, V. A.; Gorshkalev, P. A.

2017-11-01

Production and manufacture play an important role in today’s modern society. Industrial production is nowadays characterized by increased and complex communications between its parts. The problem of preventing accidents in a large industrial enterprise becomes especially relevant. In these circumstances, the reliability of enterprise functioning is of particular importance. Potential damage caused by an accident at such enterprise may lead to substantial material losses and, in some cases, can even cause a loss of human lives. That is why industrial enterprise functioning reliability is immensely important. In terms of their reliability, industrial facilities (objects) are divided into simple and complex. Simple objects are characterized by only two conditions: operable and non-operable. A complex object exists in more than two conditions. The main characteristic here is the stability of its operation. This paper develops the reliability indicator combining the set theory methodology and a state space method. Both are widely used to analyze dynamically developing probability processes. The research also introduces a set of reliability indicators for complex technical systems.

Double proton transfer behavior and one-electron oxidation effect in double H-bonded glycinamide-formic acid complex.

PubMed

Li, Ping; Bu, Yuxiang

2004-11-22

The behavior of double proton transfer occurring in a representative glycinamide-formic acid complex has been investigated at the B3LYP/6-311 + + G( * *) level of theory. Thermodynamic and, especially, kinetic parameters, such as tautomeric energy, equilibrium constant, and barrier heights have been discussed, respectively. The relevant quantities involved in the double proton transfer process, such as geometrical changes, interaction energies, and intrinsic reaction coordinate calculations have also been studied. Computational results show that the participation of a formic acid molecule favors the proceeding of the proton transfer for glycinamide compared with that without mediate-assisted case. The double proton transfer process proceeds with a concerted mechanism rather than a stepwise one since no ion-pair complexes have been located during the proton transfer process. The calculated barrier heights are 11.48 and 0.85 kcal/mol for the forward and reverse directions, respectively. However, both of them have been reduced by 2.95 and 2.61 kcal/mol to 8.53 and -1.76 kcal/mol if further inclusion of zero-point vibrational energy corrections, where the negative barrier height implies that the reverse reaction should proceed with barrierless spontaneously, analogous to that occurring between glycinamide and formamide. Furthermore, solvent effects on the thermodynamic and kinetic processes have also been predicted qualitatively employing the isodensity surface polarized continuum model within the framework of the self-consistent reaction field theory. Additionally, the oxidation process for the double H-bonded glycinamide-formic acid complex has also been investigated. Contrary to that neutral form possessing a pair of two parallel intermolecular H bonds, only a single H bond with a comparable strength has been found in its ionized form. The vertical and adiabatic ionization potentials for the neutral complex have been determined to be about 9.40 and 8.69 eV, respectively, where ionization is mainly localized on the glycinamide fragment. Like that ionized glycinamide-formamide complex, the proton transfer in the ionized complex is characterized by a single-well potential, implying that the proton initially attached to amide N4 in the glycinamide fragment cannot be transferred to carbonyl O13 in the formic acid fragment at the geometry of the optimized complex. Copyright 2004 American Institute of Physics.

Cortical pyramidal cells as non-linear oscillators: experiment and spike-generation theory.

PubMed

Brumberg, Joshua C; Gutkin, Boris S

2007-09-26

Cortical neurons are capable of generating trains of action potentials in response to current injections. These discharges can take different forms, e.g., repetitive firing that adapts during the period of current injection or bursting behaviors. We have used a combined experimental and computational approach to characterize the dynamics leading to action potential responses in single neurons. Specifically we investigated the origin of complex firing patterns in response to sinusoidal current injections. Using a reduced model, the theta-neuron, alongside recordings from cortical pyramidal cells we show that both real and simulated neurons show phase-locking to sine wave stimuli up to a critical frequency, above which period skipping and 1-to-x phase-locking occurs. The locking behavior follows a complex "devil's staircase" phenomena, where locked modes are interleaved with irregular firing. We further show that the critical frequency depends on the time scale of spike generation and on the level of spike frequency adaptation. These results suggest that phase-locking of neuronal responses to complex input patterns can be explained by basic properties of the spike-generating machinery.

Hydrogen incorporation into BN fullerene-like nanostructures: A first-principles study

NASA Astrophysics Data System (ADS)

Ganji, M. D.; Abbaszadeh, B.; Ahaz, B.

2011-10-01

We performed density functional theory calculations to investigate the possibility of formation of endohedrally H@(BN) n-fullerene ( n: 24, 36, 60) and H@C 60 complexes for potential applications in solid-state quantum-computers. Spin-polarized approach within the generalized gradient approximation with the Perdew-Burke-Ernzerhof functional was used for the total energies and structural relaxation calculations. The calculated binding energies show that H atom being incorporated into B 60N 60 nanocage can form most stable complexes while the B 24N 24 and C 60 nanocages might form unstable complex with positive binding energy. We have also examined the penetration of an H atom into the respective nanocages and the calculated barrier energies indicate that the H atom prefers to penetrate into the B 24N 24 and B 60N 60 nanocages with barrier energy of about 0.47 eV (10.84 kcal/mol). Furthermore the binding characteristic is rationalized by analyzing the electronic structures. Our findings reveal that the B 60N 60 nanocage has fascinating potential application in future solid-state quantum-computers.

Thermostatistical description of gas mixtures from space partitions

NASA Astrophysics Data System (ADS)

Rohrmann, R. D.; Zorec, J.

2006-10-01

The new mathematical framework based on the free energy of pure classical fluids presented by Rohrmann [Physica A 347, 221 (2005)] is extended to multicomponent systems to determine thermodynamic and structural properties of chemically complex fluids. Presently, the theory focuses on D -dimensional mixtures in the low-density limit (packing factor η<0.01 ). The formalism combines the free-energy minimization technique with space partitions that assign an available volume v to each particle. v is related to the closeness of the nearest neighbor and provides a useful tool to evaluate the perturbations experimented by particles in a fluid. The theory shows a close relationship between statistical geometry and statistical mechanics. New, unconventional thermodynamic variables and mathematical identities are derived as a result of the space division. Thermodynamic potentials μil , conjugate variable of the populations Nil of particles class i with the nearest neighbors of class l are defined and their relationships with the usual chemical potentials μi are established. Systems of hard spheres are treated as illustrative examples and their thermodynamics functions are derived analytically. The low-density expressions obtained agree nicely with those of scaled-particle theory and Percus-Yevick approximation. Several pair distribution functions are introduced and evaluated. Analytical expressions are also presented for hard spheres with attractive forces due to Kac-tails and square-well potentials. Finally, we derive general chemical equilibrium conditions.

Symmetrical group theory for mathematical complexity reduction of digital holograms

NASA Astrophysics Data System (ADS)

Perez-Ramirez, A.; Guerrero-Juk, J.; Sanchez-Lara, R.; Perez-Ramirez, M.; Rodriguez-Blanco, M. A.; May-Alarcon, M.

2017-10-01

This work presents the use of mathematical group theory through an algorithm to reduce the multiplicative computational complexity in the process of creating digital holograms. An object is considered as a set of point sources using mathematical symmetry properties of both the core in the Fresnel integral and the image, where the image is modeled using group theory. This algorithm has multiplicative complexity equal to zero and an additive complexity ( k - 1) × N for the case of sparse matrices and binary images, where k is the number of pixels other than zero and N is the total points in the image.

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

ERIC Educational Resources Information Center

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…

What Is Complexity Theory and What Are Its Implications for Educational Change?

ERIC Educational Resources Information Center

Mason, Mark

2008-01-01

HistoryThis paper considers questions of continuity and change in education from the perspective of complexity theory, introducing the field to educationists who might not be familiar with it. Given a significant degree of complexity in a particular environment (or "dynamical system"), new properties and behaviours, which are not necessarily…

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

PubMed Central

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 improving the design and evaluation of complex interventions, thereby increasing the likelihood that the intervention will be ultimately effective, sustainable and scalable. We urge researchers developing and evaluating complex interventions to consider using this approach, to evaluate its usefulness and to build an evidence base to further refine the methodology. Trial registration Clinical trials.gov: NCT02160249 PMID:24996765

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

PubMed

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 interventions, thereby increasing the likelihood that the intervention will be ultimately effective, sustainable and scalable. We urge researchers developing and evaluating complex interventions to consider using this approach, to evaluate its usefulness and to build an evidence base to further refine the methodology. Clinical trials.gov: NCT02160249.

Applications of genetic programming in cancer research.

PubMed

Worzel, William P; Yu, Jianjun; Almal, Arpit A; Chinnaiyan, Arul M

2009-02-01

The theory of Darwinian evolution is the fundamental keystones of modern biology. Late in the last century, computer scientists began adapting its principles, in particular natural selection, to complex computational challenges, leading to the emergence of evolutionary algorithms. The conceptual model of selective pressure and recombination in evolutionary algorithms allow scientists to efficiently search high dimensional space for solutions to complex problems. In the last decade, genetic programming has been developed and extensively applied for analysis of molecular data to classify cancer subtypes and characterize the mechanisms of cancer pathogenesis and development. This article reviews current successes using genetic programming and discusses its potential impact in cancer research and treatment in the near future.

Acoustic invisibility cloaks of arbitrary shapes for complex background media

NASA Astrophysics Data System (ADS)

Zhu, Jian; Chen, Tianning; Liang, Qingxuan; Wang, Xiaopeng; Xiong, Jie; Jiang, Ping

2016-04-01

We report on the theoretical investigation of the acoustic cloaks working in complex background media in this paper. The constitutive parameters of arbitrary-shape cloaks are derived based on the transformation acoustic theory and coordinate transformation technique. The detailed analysis of boundaries conditions and potential applications of the cloaks are also presented in our work. To overcome the difficulty of achieving the materials with ideal parameters in nature, concentric alternating layered isotropic materials is adopted to approximate the required properties of the cloak. Theoretical design and excellent invisibility are demonstrated by numerical simulations. The inhomogeneous medium and arbitrary-shape acoustic cloaks grow closer to real application and may be a new hot spot in future.

Controlled growth and form of precipitating microsculptures

NASA Astrophysics Data System (ADS)

Kaplan, C. Nadir; Noorduin, Wim L.; Li, Ling; Sadza, Roel; Folkertsma, Laura; Aizenberg, Joanna; Mahadevan, L.

2017-03-01

Controlled self-assembly of three-dimensional shapes holds great potential for fabrication of functional materials. Their practical realization requires a theoretical framework to quantify and guide the dynamic sculpting of the curved structures that often arise in accretive mineralization. Motivated by a variety of bioinspired coprecipitation patterns of carbonate and silica, we develop a geometrical theory for the kinetics of the growth front that leaves behind thin-walled complex structures. Our theory explains the range of previously observed experimental patterns and, in addition, predicts unexplored assembly pathways. This allows us to design a number of functional base shapes of optical microstructures, which we synthesize to demonstrate their light-guiding capabilities. Overall, our framework provides a way to understand and control the growth and form of functional precipitating microsculptures.

Constrained subsystem density functional theory.

PubMed

Ramos, Pablo; Pavanello, Michele

2016-08-03

Constrained Subsystem Density Functional Theory (CSDFT) allows to compute diabatic states for charge transfer reactions using the machinery of the constrained DFT method, and at the same time is able to embed such diabatic states in a molecular environment via a subsystem DFT scheme. The CSDFT acronym is chosen to reflect the fact that on top of the subsystem DFT approach, a constraining potential is applied to each subsystem. We show that CSDFT can successfully tackle systems as complex as single stranded DNA complete of its backbone, and generate diabatic states as exotic as a hole localized on a phosphate group as well as on the nucleobases. CSDFT will be useful to investigators needing to evaluate the environmental effect on charge transfer couplings for systems in condensed phase environments.

Theory of cavitons in complex plasmas.

PubMed

Shukla, P K; Eliasson, B; Sandberg, I

2003-08-15

Nonlinear coupling between Langmuir waves with finite amplitude dispersive dust acoustic perturbations is considered. It is shown that the interaction is governed by a pair of coupled nonlinear differential equations. Numerical results reveal the formation of Langmuir envelope solitons composed of the dust density depression created by the ponderomotive force of bell-shaped Langmuir wave envelops. The associated ambipolar potential is positive. The present nonlinear theory should be able to account for the trapping of large amplitude Langmuir waves in finite amplitude dust density holes. This scenario may appear in Saturn's dense rings, and the Cassini spacecraft should be able to observe fully nonlinear cavitons, as presented herein. Furthermore, we propose that new electron-beam plasma experiments should be conducted to verify our theoretical prediction.

Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Shenglai, E-mail: shenglai.he@vanderbilt.edu; Russakoff, Arthur; Li, Yonghui

2016-07-21

The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductancemore » observed in recent experiments.« less

Electro-optic chaotic system based on the reverse-time chaos theory and a nonlinear hybrid feedback loop.

PubMed

Jiang, Xingxing; Cheng, Mengfan; Luo, Fengguang; Deng, Lei; Fu, Songnian; Ke, Changjian; Zhang, Minming; Tang, Ming; Shum, Ping; Liu, Deming

2016-12-12

A novel electro-optic chaos source is proposed on the basis of the reverse-time chaos theory and an analog-digital hybrid feedback loop. The analog output of the system can be determined by the numeric states of shift registers, which makes the system robust and easy to control. The dynamical properties as well as the complexity dependence on the feedback parameters are investigated in detail. The correlation characteristics of the system are also studied. Two improving strategies which were established in digital field and analog field are proposed to conceal the time-delay signature. The proposed scheme has the potential to be used in radar and optical secure communication systems.

Understanding the complex relationships among actors involved in the implementation of public-private mix (PPM) for TB control in India, using social theory.

PubMed

Salve, Solomon; Harris, Kristine; Sheikh, Kabir; Porter, John D H

2018-06-07

Public Private Partnerships (PPP) are increasingly utilized as a public health strategy for strengthening health systems and have become a core component for the delivery of TB control services in India, as promoted through national policy. However, partnerships are complex systems that rely on relationships between a myriad of different actors with divergent agendas and backgrounds. Relationship is a crucial element of governance, and relationship building an important aspect of partnerships. To understand PPPs a multi-disciplinary perspective that draws on insights from social theory is needed. This paper demonstrates how social theory can aid the understanding of the complex relationships of actors involved in implementation of Public-Private Mix (PPM)-TB policy in India. Ethnographic research was conducted within a district in a Southern state of India over a 14 month period, combining participant observations, informal interactions and in-depth interviews with a wide range of respondents across public, private and non-government organisation (NGO) sectors. Drawing on the theoretical insights from Bourdieu's "theory of practice" this study explores the relationships between the different actors. The study found that programme managers, frontline TB workers, NGOs, and private practitioners all had a crucial role to play in TB partnerships. They were widely regarded as valued contributors with distinct social skills and capabilities within their organizations and professions. However, their potential contributions towards programme implementation tended to be unrecognized both at the top and bottom of the policy implementation chain. These actors constantly struggled for recognition and used different mechanisms to position themselves alongside other actors within the programme that further complicated the relationships between different actors. This paper demonstrates that applying social theory can enable a better understanding of the complex relationship across public, private and NGO sectors. A closer understanding of these processes is a prerequisite for bridging the gap between field-level practices and central policy intentions, facilitating a move towards more effective partnership strategies for strengthening local health systems. The study contributes to our understanding of implementation of PPP for TB control and builds knowledge to help policy makers and programme managers strengthen and effectively implement strategies to enable stronger governance of these partnerships.

[A complexity analysis of Chinese herbal property theory: the multiple formations of herbal property].

PubMed

Jin, Rui; Zhang, Bing

2012-11-01

Chinese herbal property theory (CHPT) is the fundamental characteristic of Chinese materia medica different from modern medicines. It reflects the herbal properties associated with efficacy and formed the early framework of four properties and five flavors in Shennong's Classic of Materia Medica. After the supplement and improvement of CHPT in the past thousands of years, it has developed a theory system including four properties, five flavors, meridian entry, direction of medicinal actions (ascending, descending, floating and sinking) and toxicity. However, because of the influence of philosophy about yin-yang theory and five-phase theory and the difference of cognitive approach and historical background at different times, CHPT became complex. One of the complexity features was the multiple methods for determining herbal property, which might include the inference from herbal efficacy, the thought of Chinese Taoist School and witchcraft, the classification thinking according to manifestations, etc. Another complexity feature was the multiselection associations between herbal property and efficacy, which indicated that the same property could be inferred from different kinds of efficacy. This paper analyzed these complexity features and provided the importance of cognitive approaches and efficacy attributes corresponding to certain herbal property in the study of CHPT.

Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys

DOE PAGES

Hale, Lucas M.; Zimmerman, Jonathan A.; Wong, Bryan M.

2016-05-18

Palladium is an attractive material for hydrogen and hydrogen-isotope storage applications due to its properties of large storage density and high diffusion of lattice hydrogen. When considering tritium storage, the material’s structural and mechanical integrity is threatened by both the embrittlement effect of hydrogen and the creation and evolution of additional crystal defects (e.g., dislocations, stacking faults) caused by the formation and growth of helium-3 bubbles. Using recently developed inter-atomic potentials for the palladium-silver-hydrogen system, we perform large-scale atomistic simulations to examine the defect-mediated mechanisms that govern helium bubble growth. Our simulations show the evolution of a distribution of materialmore » defects, and we compare the material behavior displayed with expectations from experiment and theory. In conclusion, we also present density functional theory calculations to characterize ideal tensile and shear strengths for these materials, which enable the understanding of how and why our developed potentials either meet or confound these expectations.« less

Partnership work between Public Health and Health Psychology: introduction to a novel training programme

PubMed Central

2010-01-01

Background Public health services implement individual, community and population level interventions to change health behaviours, improve healthy life expectancy and reduce health inequalities. Understanding and changing health behaviour is complex. Integrating behaviour change theory and evidence into interventions has the potential to improve services. Methods Health Psychologists apply evidence and theories aimed at understanding and changing health behaviour. A Scottish programme is piloting the training of Health Psychologists within NHS contexts to address prominent public health challenges. Results This article outlines the details of this novel programme. Two projects are examined to illustrate the potential of partnership working between public health and health psychology. Conclusion In order to develop and improve behaviour change interventions and services, public health planners may want to consider developing and using the knowledge and skills of Health Psychologists. Supporting such training within public health contexts is a promising avenue to build critical NHS internal mass to tackle the major public health challenges ahead. PMID:21070643

First-principles photoemission spectroscopy in DNA and RNA nucleobases from Koopmans-compliant functionals

NASA Astrophysics Data System (ADS)

Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea; Marzari, Nicola

The determination of spectral properties of the DNA and RNA nucleobases from first principles can provide theoretical interpretation for experimental data, but requires complex electronic-structure formulations that fall outside the domain of applicability of common approaches such as density-functional theory. In this work, we show that Koopmans-compliant functionals, constructed to enforce piecewise linearity in energy functionals with respect to fractional occupation-i.e., with respect to charged excitations-can predict not only frontier ionization potentials and electron affinities of the nucleobases with accuracy comparable or superior with that of many-body perturbation theory and high-accuracy quantum chemistry methods, but also the molecular photoemission spectra are shown to be in excellent agreement with experimental ultraviolet photoemsision spectroscopy data. The results highlight the role of Koopmans-compliant functionals as accurate and inexpensive quasiparticle approximations to the spectral potential, which transform DFT into a novel dynamical formalism where electronic properties, and not only total energies, can be correctly accounted for.

A complex study of 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate: A new low-molecular-weight immune response modifier

NASA Astrophysics Data System (ADS)

Ryng, Stanisław; Zimecki, Michał; Jezierska-Mazzarello, Aneta; Panek, Jarosław J.; Mączyński, Marcin; Głowiak, Tadeusz; Sawka-Dobrowolska, Wanda; Koll, Aleksander

2011-07-01

A new potential lead structure with immunological activity, 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate, was synthesized. A detailed description of synthesis is presented together with X-ray structural analysis. In vitro assays showed that the compound had a potent immunosuppressive activity. Next, Density Functional Theory (DFT) was employed to shed a light on molecular properties of the investigated isoxazole derivative. The molecular modeling part included geometric as well as electronic structure descriptions: (i) the conformational analysis was performed to localize the most appropriate conformation; (ii) the coordination energy and Basis Set Superposition Error (BSSE) were estimated for the complex of the isoxazole derivative interacting with water molecule; (iii) the potential energy distribution was used to assign molecular vibrations, and NBO population analysis served to describe the electronic structure; (iv) the electrostatic potential map was generated to provide the graphical presentation of regions exposed for intermolecular interactions. The contacts between the water molecule and the nitrogen atom of the isoxazole ring edge were present in the solid phase. On the other hand, the theoretical DFT prediction was that the oxygen atom of the edge should form a more stable complex with the water molecule.

An optical model description of momentum transfer in heavy ion collisions

NASA Technical Reports Server (NTRS)

Khan, F.; Khandelwal, G. S.; Townsend, Lawrence W.; Wilson, J. W.; Norbury, John W.

1989-01-01

An optical model description of momentum transfer in relativistic heavy ion collisions, based upon composite particle multiple scattering theory, is presented. The imaginary component of the complex momentum transfer, which comes from the absorptive part of the optical potential, is identified as the longitudinal momentum downshift of the projectile. Predictions of fragment momentum distribution observables are made and compared with experimental data. Use of the model as a tool for estimating collision impact parameters is discussed.

Towards quantum cybernetics

NASA Astrophysics Data System (ADS)

Girolami, Davide; Schmidt, Rebecca; Adesso, Gerardo

2015-10-01

Classical cybernetics is a successful meta-theory to model the regulation of complex systems from an abstract information-theoretic viewpoint, regardless of the properties of the system under scrutiny. Fundamental limits to the controllability of an open system can be formalized in terms of the law of requisite variety, which is derived from the second law of thermodynamics. These concepts are briefly reviewed, and the chances, challenges and potential gains arising from the generalisation of such a framework to the quantum domain are discussed.

Topics in electromagnetic, acoustic, and potential scattering theory

NASA Astrophysics Data System (ADS)

Nuntaplook, Umaporn

With recent renewed interest in the classical topics of both acoustic and electromagnetic aspects for nano-technology, transformation optics, fiber optics, metamaterials with negative refractive indices, cloaking and invisibility, the topic of time-independent scattering theory in quantum mechanics is becoming a useful field to re-examine in the above contexts. One of the key areas of electromagnetic theory scattering of plane electromagnetic waves --- is based on the properties of the refractive indices in the various media. It transpires that the refractive index of a medium and the potential in quantum scattering theory are intimately related. In many cases, understanding such scattering in radially symmetric media is sufficient to gain insight into scattering in more complex media. Meeting the challenge of variable refractive indices and possibly complicated boundary conditions therefore requires accurate and efficient numerical methods, and where possible, analytic solutions to the radial equations from the governing scalar and vector wave equations (in acoustics and electromagnetic theory, respectively). Until relatively recently, researchers assumed a constant refractive index throughout the medium of interest. However, the most interesting and increasingly useful cases are those with non-constant refractive index profiles. In the majority of this dissertation the focus is on media with piecewise constant refractive indices in radially symmetric media. The method discussed is based on the solution of Maxwell's equations for scattering of plane electromagnetic waves from a dielectric (or "transparent") sphere in terms of the related Helmholtz equation. The main body of the dissertation (Chapters 2 and 3) is concerned with scattering from (i) a uniform spherical inhomogeneity embedded in an external medium with different properties, and (ii) a piecewise-uniform central inhomogeneity in the external medium. The latter results contain a natural generalization of the former (previously known) results. The link with time-independent quantum mechanical scattering, via morphology-dependent resonances (MDRs), is discussed in Chapter 2. This requires a generalization of the classical problem for scattering of a plane wave from a uniform spherically-symmetric inhomogeneity (in which the velocity of propagation is a function only of the radial coordinate r. i.e.. c = c(r)) to a piecewise-uniform inhomogeneity. In Chapter 3 the Jost-function formulation of potential scattering theory is used to solve the radial differential equation for scattering which can be converted into an integral equation corresponding via the Jost boundary conditions. The first two iterations for the zero angular momentum case l = 0 are provided for both two-layer and three-layer models. It is found that the iterative technique is most useful for long wavelengths and sufficiently small ratios of interior and exterior wavenumbers. Exact solutions are also provided for these cases. In Chapter 4 the time-independent quantum mechanical 'connection' is exploited further by generalizing previous work on a spherical well potential to the case where a delta 'function' potential is appended to the exterior of the well (for l ≠ 0). This corresponds to an idealization of the former approach to the case of a 'coated sphere'. The poles of the associated 'S-matrix' are important in this regard, since they correspond directly with the morphology-dependent resonances discussed in Chapter 2. These poles (for the l = 0 case, to compare with Nussenzveig's analysis) are tracked in the complex wavenumber plane as the strength of the delta function potential changes. Finally, a set of 4 Appendices is provided to clarify some of the connections between (i) the scattering of acoustic/electromagnetic waves from a penetrable/dielectric sphere and (ii) time-independent potential scattering theory in quantum mechanics. This, it is hoped, will be the subject of future work.

'A good fit?' Bringing the sociology of footwear to the clinical encounter in podiatry services: a narrative review.

PubMed

Nicholls, Emily; Robinson, Victoria; Farndon, Lisa; Vernon, Wesley

2018-01-01

This narrative review explores the ways in which drawing on theories and methods used in sociological work on footwear and identity can contribute to healthcare research with podiatrists and their patients, highlighting recent research in this field, implications for practice and potential areas for future development.Traditionally, research within Podiatry Services has tended to adopt a quantitative, positivist focus, developing separately from a growing body of sociological work exploring the importance of shoes in constructing identity and self-image. Bringing qualitative research drawing on sociological theory and methods to the clinical encounter has real potential to increase our understanding of patient values, motivations and - crucially - any barriers to adopting 'healthier' footwear that they may encounter. Such work can help practitioners to understand why patients may resist making changes to their footwear practices, and help us to devise new ways for practitioners to explore and ultimately break down individual barriers to change (including their own preconceptions as practitioners). This, in turn, may lead to long-term, sustainable changes to footwear practices and improvements in foot health for those with complex health conditions and the wider population. A recognition of the complex links between shoes and identity is opening up space for discussion of patient resistance to footwear changes, and paving the way for future research in this field beyond the temporary 'moment' of the clinical encounter.

Interstate vibronic coupling constants between electronic excited states for complex molecules

NASA Astrophysics Data System (ADS)

Fumanal, Maria; Plasser, Felix; Mai, Sebastian; Daniel, Chantal; Gindensperger, Etienne

2018-03-01

In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is applied to get access to the interstate vibronic coupling constants at the time-dependent density functional theory level through the overlap integrals between excited-state adiabatic auxiliary wavefunctions. We discuss the advantages of such method and its potential for future applications to address complex systems, in particular, those where multiple electronic states are energetically closely lying and interact. We apply the protocol to the study of prototype rhenium carbonyl complexes [Re(CO)3(N,N)(L)]n+ for which non-adiabatic quantum dynamics within the linear vibronic coupling model and including spin-orbit coupling have been reported recently.

Electrical Programming of Soft Matter: Using Temporally Varying Electrical Inputs To Spatially Control Self Assembly.

PubMed

Yan, Kun; Liu, Yi; Zhang, Jitao; Correa, Santiago O; Shang, Wu; Tsai, Cheng-Chieh; Bentley, William E; Shen, Jana; Scarcelli, Giuliano; Raub, Christopher B; Shi, Xiao-Wen; Payne, Gregory F

2018-02-12

The growing importance of hydrogels in translational medicine has stimulated the development of top-down fabrication methods, yet often these methods lack the capabilities to generate the complex matrix architectures observed in biology. Here we show that temporally varying electrical signals can cue a self-assembling polysaccharide to controllably form a hydrogel with complex internal patterns. Evidence from theory and experiment indicate that internal structure emerges through a subtle interplay between the electrical current that triggers self-assembly and the electrical potential (or electric field) that recruits and appears to orient the polysaccharide chains at the growing gel front. These studies demonstrate that short sequences (minutes) of low-power (∼1 V) electrical inputs can provide the program to guide self-assembly that yields hydrogels with stable, complex, and spatially varying structure and properties.

Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH2).

PubMed

Scherrer, Dominik; Schilling, Mauro; Luber, Sandra; Fox, Thomas; Spingler, Bernhard; Alberto, Roger; Richmond, Craig J

2016-12-06

Two ruthenium complexes containing the tetradentate ligand [1,1'-biisoquinoline]-3,3'-dicarboxylic acid, and 4-picoline or 6-bromoisoquinoline as axial ligands have been prepared. The complexes have been fully characterised and initial studies on their potential to function as molecular water oxidation catalysts have been performed. Both complexes catalyse the oxidation of water in acidic media with Ce IV as a stoichiometric chemical oxidant, although turnover numbers and turnover frequencies are modest when compared with the closely related Ru-bda and Ru-pda analogues. Barriers for the water nucleophilic attack and intermolecular coupling pathways were obtained from density functional theory calculations and the crucial influence of the ligand framework in determining the most favourable reaction pathway was elucidated from a combined analysis of the theoretical and experimental results.

Individual Component Map of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of circular dicroism spectra of complex systems.

PubMed

Chang, Le; Baseggio, Oscar; Sementa, Luca; Cheng, Daojian; Fronzoni, Giovanna; Toffoli, Daniele; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro

2018-06-13

We introduce Individual Component Maps of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of chiro-optical linear response spectra deriving from time-dependent density functional theory (TDDFT) simulations. ICM-RS and RSD allow one to visualize the origin of chiro-optical response in momentum or real space, including signed contributions and therefore highlighting cancellation terms that are ubiquitous in chirality phenomena, and should be especially useful in analyzing the spectra of complex systems. As test cases, we use ICM-RS and RSD to analyze circular dichroism spectra of selected (Ag-Au)30(SR)18 monolayer-protected metal nanoclusters, showing the potential of the proposed tools to derive insight and understanding, and eventually rational design, in chiro-optical studies of complex systems.

Unidirectional invisibility and non-reciprocal transmission in two and three dimensions.

PubMed

Loran, Farhang; Mostafazadeh, Ali

2016-07-01

We explore the phenomenon of unidirectional invisibility in two dimensions, examine its optical realizations and discuss its three-dimensional generalization. In particular, we construct an infinite class of unidirectionally invisible optical potentials that describe the scattering of normally incident transverse electric waves by an infinite planar slab with refractive-index modulations along both the normal directions to the electric field. A by-product of this investigation is a demonstration of non-reciprocal transmission in two dimensions. To elucidate this phenomenon, we state and prove a general reciprocity theorem that applies to quantum scattering theory of real and complex potentials in two and three dimensions.

DFT Study of Optical Properties of Pt-based Complexes

NASA Astrophysics Data System (ADS)

Oprea, Corneliu I.; Dumbravǎ, Anca; Moscalu, Florin; Nicolaides, Atnanassios; Gîrţu, Mihai A.

2010-01-01

We report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes (CH2)n-(C8H10)Pt(PH3)2, where n = 0, 1, and 2, in their neutral and oxidized states. All complexes were geometry optimized for the singlet ground state in vacuum using DFT methods with B3LYP exchange-correlation functional and the Effective Core Potential LANL2DZ basis set, within the frame of Gaussian03 quantum chemistry package. We find the coordination geometry of Pt to be distorted square planar, with dihedral angles ranging from 0°, for n = 0 and 1, which have C2V symmetry to 3.4°, for n = 2 with C2 symmetry. The Mulliken charge analysis allows a discussion of the oxidation state of the Pt ion. Electronic transitions were calculated at the same level of theory by means of Time Dependant-DFT. For n = 2 the electronic absorption bands are located in the UV region of the spectrum, the transitions being assigned to metal to ligand charge transfers. The relevance of these Pt-based compounds as possible pigments for dye-sensitized solar cells is discussed.

Theoretical study on photophysical properties of three high water solubility polypyridyl complexes for two-photon photodynamic therapy.

PubMed

Liu, Ying-Tao; Yin, Xue; Lai, Xiao-Yong; Wang, Xin

2018-06-22

Two-photon photodynamic therapy (TP-PDT) is a very promising treatment that has drawn much attention in recent years due to its ability to penetrate deeper into tissues and minimize the damage to normal cells. Here, the properties of three highly water soluble Ru(ii) and Zn(ii) polypyridyl complexes as photosensitizers (PSs) were examined, including the one-photon and two-photon absorption (OPA and TPA) spectra, singlet-triplet energy gap (ΔH-L), TPA cross-section and spin-orbit coupling constant via Density Function Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). Their potential therapeutic use as photosensitizers in TP-PDT is proposed, where the reasoning is as follows: first, they possess strong absorption in the therapeutic window; second, the vertical excitation energy is greater than 0.98 eV, which can generate a singlet oxygen species and the remarkable coupling between the S1 and T1 states. Moreover, the spin-orbit matrix elements are greater than 0.24 cm-1 for Ru-bpy and Zn-tpy, indicating that the intersystem spin crossing processes are efficient. It is expected that these complexes will be applied to PSs in TP-PDT, and we hope this research can serve as a guideline for the development of efficient two-photon PSs.

On Complex Nuclei Energetics in LENR

NASA Astrophysics Data System (ADS)

Miley, George H.; Hora, Heinz

2005-03-01

Swimming Electron Layer (SEL) theory plus fission of ``complex nuclei'' were proposed earlier to explain reaction products observed in electrolysis with multi-layer thin-film metallic electrodesootnotetext1.G.H. Miley, and J.A. Patterson, J. New Energy, Vol. 1, pp.11-15, (1996).. SEL was then extended to treat gas-diffusion driven transmutation experimentsootnotetextG. H. Miley and H. Hora, ``Nuclear Reactions in Solids,'' APS DNP Mtg., East Lansing, MI, Oct (2002).. It is also consistent with measured charged-particle emission during thin-film electrolysis and x-ray emission during plasma bombardment experimentsootnotetextA. Karabut, ``X-ray emission in high-current glow discharge,'' Proc., ICCF-9, Beijing China, May (2002).. The binding energy per complex nucleon can be estimated by an energy balance combined with identification of products for each complex e.g. complexes of A 39 have ˜ 0.05 MeV/Nucleon, etc, in thin film electrolysis. Energies in gas diffusion experiments are lower due to the reduced trap site potential at the multi-atom surface. In the case of x-ray emission, complexes involve subsurface defect center traps, giving only a few keV/Nucleon, consistent with experiments^3.

Control of C-H Bond Activation by Mo-Oxo Complexes: pKa or Bond Dissociation Free Energy (BDFE)?

PubMed

Nazemi, Azadeh; Cundari, Thomas R

2017-10-16

A density functional theory (DFT) study (BMK/6-31+G(d)) was initiated to investigate the activation of benzylic carbon-hydrogen bonds by a molybdenum-oxo complex with a potentially redox noninnocent supporting ligand-a simple mimic of the active species of the enzyme ethylbenzene dehydrogenase (EBDH)-through deprotonation (C-H bond heterolysis) or hydrogen atom abstraction (C-H bond homolysis) routes. Activation free-energy barriers for neutral and anionic Mo-oxo complexes were high, but lower for anionic complexes than neutral complexes. Interesting trends as a function of substituents were observed that indicated significant H δ+ character in the transition states (TS), which was further supported by the preference for [2 + 2] addition over HAA for most complexes. Hence, it was hypothesized that C-H activation by these EBDH mimics is controlled more by the pK a than by the bond dissociation free energy of the C-H bond being activated. Therefore, the results suggest promising pathways for designing more efficient and selective catalysts for hydrocarbon oxidation based on EBDH active-site mimics.

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

ERIC Educational Resources Information Center

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…

Influence of the large-small split effect on strategy choice in complex subtraction.

PubMed

Xiang, Yan Hui; Wu, Hao; Shang, Rui Hong; Chao, Xiaomei; Ren, Ting Ting; Zheng, Li Ling; Mo, Lei

2018-04-01

Two main theories have been used to explain the arithmetic split effect: decision-making process theory and strategy choice theory. Using the inequality paradigm, previous studies have confirmed that individuals tend to adopt a plausibility-checking strategy and a whole-calculation strategy to solve large and small split problems in complex addition arithmetic, respectively. This supports strategy choice theory, but it is unknown whether this theory also explains performance in solving different split problems in complex subtraction arithmetic. This study used small, intermediate and large split sizes, with each split condition being further divided into problems requiring and not requiring borrowing. The reaction times (RTs) for large and intermediate splits were significantly shorter than those for small splits, while accuracy was significantly higher for large and middle splits than for small splits, reflecting no speed-accuracy trade-off. Further, RTs and accuracy differed significantly between the borrow and no-borrow conditions only for small splits. This study indicates that strategy choice theory is suitable to explain the split effect in complex subtraction arithmetic. That is, individuals tend to choose the plausibility-checking strategy or the whole-calculation strategy according to the split size. © 2016 International Union of Psychological Science.

Free Energy and Virtual Reality in Neuroscience and Psychoanalysis: A Complexity Theory of Dreaming and Mental Disorder.

PubMed

Hopkins, Jim

2016-01-01

The main concepts of the free energy (FE) neuroscience developed by Karl Friston and colleagues parallel those of Freud's Project for a Scientific Psychology. In Hobson et al. (2014) these include an innate virtual reality generator that produces the fictive prior beliefs that Freud described as the primary process. This enables Friston's account to encompass a unified treatment-a complexity theory-of the role of virtual reality in both dreaming and mental disorder. In both accounts the brain operates to minimize FE aroused by sensory impingements-including interoceptive impingements that report compliance with biological imperatives-and constructs a representation/model of the causes of impingement that enables this minimization. In Friston's account (variational) FE equals complexity minus accuracy, and is minimized by increasing accuracy and decreasing complexity. Roughly the brain (or model) increases accuracy together with complexity in waking. This is mediated by consciousness-creating active inference-by which it explains sensory impingements in terms of perceptual experiences of their causes. In sleep it reduces complexity by processes that include both synaptic pruning and consciousness/virtual reality/dreaming in REM. The consciousness-creating active inference that effects complexity-reduction in REM dreaming must operate on FE-arousing data distinct from sensory impingement. The most relevant source is remembered arousals of emotion, both recent and remote, as processed in SWS and REM on "active systems" accounts of memory consolidation/reconsolidation. Freud describes these remembered arousals as condensed in the dreamwork for use in the conscious contents of dreams, and similar condensation can be seen in symptoms. Complexity partly reflects emotional conflict and trauma. This indicates that dreams and symptoms are both produced to reduce complexity in the form of potentially adverse (traumatic or conflicting) arousals of amygdala-related emotions. Mental disorder is thus caused by computational complexity together with mechanisms like synaptic pruning that have evolved for complexity-reduction; and important features of disorder can be understood in these terms. Details of the consilience among Freudian, systems consolidation, and complexity-reduction accounts appear clearly in the analysis of a single fragment of a dream, indicating also how complexity reduction proceeds by a process resembling Bayesian model selection.

Understanding Teacher Collaboration Processes from a Complexity Theory Perspective: A Case Study of a Chinese Secondary School

ERIC Educational Resources Information Center

Yuan, Rui; Zhang, Jia; Yu, Shulin

2018-01-01

Although research on teacher collaboration has proliferated in the last few decades, scant attention has been paid to the development of teacher collaboration in school contexts. Informed by the perspective of complexity theory, this study investigates the complex process of teacher collaboration through qualitative interviews in an English…

A Call for a Multifaceted Approach to Language Learning Motivation Research: Combining Complexity, Humanistic, and Critical Perspectives

ERIC Educational Resources Information Center

Pigott, Julian

2012-01-01

In this paper I give an overview of recent developments in the L2 motivation field, in particular the movement away from quantitative, questionnaire-based methodologies toward smaller-scale qualitative studies incorporating concepts from complexity theory. While complexity theory provides useful concepts for exploring motivation in new ways, it…

The Jackson Heart KIDS Pilot Study: Theory-Informed Recruitment in an African American Population.

PubMed

Beech, Bettina M; Bruce, Marino A; Crump, Mary E; Hamilton, Gina E

2017-04-01

Recruitment for large cohort studies is typically challenging, particularly when the pool of potential participants is limited to the descendants of individuals enrolled in a larger, longitudinal "parent" study. The increasing complexity of family structures and dynamics can present challenges for recruitment in offspring. Few best practices exist to guide effective and efficient empirical approaches to participant recruitment. Social and behavioral theories can provide insight into social and cultural contexts influencing individual decision-making and facilitate the development strategies for effective diffusion and marketing of an offspring cohort study. The purpose of this study was to describe the theory-informed recruitment approaches employed by the Jackson Heart KIDS Pilot Study (JHKS), a prospective offspring feasibility study of 200 African American children and grandchildren of the Jackson Heart Study (JHS)-the largest prospective cohort study examining cardiovascular disease among African American adults. Participant recruitment in the JHKS was founded on concepts from three theoretical perspectives-the Diffusion of Innovation Theory, Strength of Weak Ties, and Marketing Theory. Tailored recruitment strategies grounded in participatory strategies allowed us to exceed enrollment goals for JHKS Pilot Study and develop a framework for a statewide study of African American adolescents.

The Jackson Heart KIDS Pilot Study: Theory-Informed Recruitment in an African American Population

PubMed Central

Beech, Bettina M.; Bruce, Marino A.; Crump, Mary E.; Hamilton, Gina E.

2016-01-01

Recruitment for large cohort studies is typically challenging, particularly when the pool of potential participants is limited to the descendants of individuals enrolled in a larger, longitudinal “parent” study. The increasing complexity of family structures and dynamics can present challenges for recruitment in offspring. Few best practices exist to guide effective and efficient empirical approaches to participant recruitment. Social and behavioral theories can provide insight into social and cultural contexts influencing individual decision-making and facilitate the development strategies for effective diffusion and marketing of an offspring cohort study. The purpose of this study was to describe the theory-informed recruitment approaches employed by the Jackson Heart KIDS Pilot Study (JHKS), a prospective offspring feasibility study of 200 African American children and grandchildren of the Jackson Heart Study (JHS)—the largest prospective cohort study examining cardiovascular disease among African American adults. Participant recruitment in the JHKS was founded on concepts from three theoretical perspectives—the Diffusion of Innovation Theory, Strength of Weak Ties, and Marketing Theory. Tailored recruitment strategies grounded in participatory strategies allowed us to exceed enrollment goals for JHKS Pilot Study and develop a framework for a statewide study of African American adolescents. PMID:27129858

A Study of Theory U and Its Application to a Complex Japanese Maritime Self-Defense Force Problem

DTIC Science & Technology

2014-06-01

NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA THESIS Approved for public release; distribution is unlimited A STUDY OF “ THEORY ...AND DATES COVERED Master’s Thesis 4. TITLE AND SUBTITLE A STUDY OF “ THEORY U” AND ITS APPLICATION TO A COMPLEX JAPANESE MARITIME SELF-DEFENSE...and a new approach to this way of thinking, called “ Theory U.” This thesis describes the types of problems that require managers to change their

Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density Functional Theory

DTIC Science & Technology

2013-08-20

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--13-9479 Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density...structure associated with Fe, Mn, and Mg water complexes using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance

Utilizing a Sense of Community Theory in Order to Optimize Interagency Response to Complex Contingencies

DTIC Science & Technology

2010-06-01

of Not at all Somewhat Mostly Completely membership such as clothes , signs, art, architecture, logos , landmarks, and flags that people can...on a ?whole of nation? approach to solving complex problems. Psychological sense of community (PSOC) theory provides the link that explains how an...States during complex contingency operations depends on a “whole of nation” approach to solving complex problems. Psychological sense of community

A Multiscale Model for Virus Capsid Dynamics

PubMed Central

Chen, Changjun; Saxena, Rishu; Wei, Guo-Wei

2010-01-01

Viruses are infectious agents that can cause epidemics and pandemics. The understanding of virus formation, evolution, stability, and interaction with host cells is of great importance to the scientific community and public health. Typically, a virus complex in association with its aquatic environment poses a fabulous challenge to theoretical description and prediction. In this work, we propose a differential geometry-based multiscale paradigm to model complex biomolecule systems. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum domain of the fluid mechanical description of the aquatic environment from the microscopic discrete domain of the atomistic description of the biomolecule. A multiscale action functional is constructed as a unified framework to derive the governing equations for the dynamics of different scales. We show that the classical Navier-Stokes equation for the fluid dynamics and Newton's equation for the molecular dynamics can be derived from the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. PMID:20224756

Job attitudes, job satisfaction, and job affect: A century of continuity and of change.

PubMed

Judge, Timothy A; Weiss, Howard M; Kammeyer-Mueller, John D; Hulin, Charles L

2017-03-01

Over the past 100 years, research on job attitudes has improved in the sophistication of methods and in the productive use of theory as a basis for fundamental research into questions of work psychology. Early research incorporated a diversity of methods for measuring potential predictors and outcomes of job attitudes. Over time, methods for statistically assessing these relationships became more rigorous, but the field also became narrower. In recent years, developments in theory and methodology have reinvigorated research, which now addresses a rich panoply of topics related to the daily flow of affect, the complexity of personal motives and dispositions, and the complex interplay of attitude objects and motivation in shaping behavior. Despite these apparent changes, a review of the concepts and substantive arguments that underpin this literature have remained remarkably consistent. We conclude by discussing how we expect that these major themes will be addressed in the future, emphasizing topics that have proven to be enduring guides for understanding the ways that people construe and react to their appraisals of their work. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Toward a Definition of Complexity for Quantum Field Theory States.

PubMed

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.

Toward a Definition of Complexity for Quantum Field Theory States

NASA Astrophysics Data System (ADS)

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.

Testing the Applicability of Nernst-Planck Theory in Ion Channels: Comparisons with Brownian Dynamics Simulations

PubMed Central

Song, Chen; Corry, Ben

2011-01-01

The macroscopic Nernst-Planck (NP) theory has often been used for predicting ion channel currents in recent years, but the validity of this theory at the microscopic scale has not been tested. In this study we systematically tested the ability of the NP theory to accurately predict channel currents by combining and comparing the results with those of Brownian dynamics (BD) simulations. To thoroughly test the theory in a range of situations, calculations were made in a series of simplified cylindrical channels with radii ranging from 3 to 15 Å, in a more complex ‘catenary’ channel, and in a realistic model of the mechanosensitive channel MscS. The extensive tests indicate that the NP equation is applicable in narrow ion channels provided that accurate concentrations and potentials can be input as the currents obtained from the combination of BD and NP match well with those obtained directly from BD simulations, although some discrepancies are seen when the ion concentrations are not radially uniform. This finding opens a door to utilising the results of microscopic simulations in continuum theory, something that is likely to be useful in the investigation of a range of biophysical and nano-scale applications and should stimulate further studies in this direction. PMID:21731672

Testing the applicability of Nernst-Planck theory in ion channels: comparisons with Brownian dynamics simulations.

PubMed

Song, Chen; Corry, Ben

2011-01-01

The macroscopic Nernst-Planck (NP) theory has often been used for predicting ion channel currents in recent years, but the validity of this theory at the microscopic scale has not been tested. In this study we systematically tested the ability of the NP theory to accurately predict channel currents by combining and comparing the results with those of Brownian dynamics (BD) simulations. To thoroughly test the theory in a range of situations, calculations were made in a series of simplified cylindrical channels with radii ranging from 3 to 15 Å, in a more complex 'catenary' channel, and in a realistic model of the mechanosensitive channel MscS. The extensive tests indicate that the NP equation is applicable in narrow ion channels provided that accurate concentrations and potentials can be input as the currents obtained from the combination of BD and NP match well with those obtained directly from BD simulations, although some discrepancies are seen when the ion concentrations are not radially uniform. This finding opens a door to utilising the results of microscopic simulations in continuum theory, something that is likely to be useful in the investigation of a range of biophysical and nano-scale applications and should stimulate further studies in this direction.

Type IIB flux vacua from G-theory II

NASA Astrophysics Data System (ADS)

Candelas, Philip; Constantin, Andrei; Damian, Cesar; Larfors, Magdalena; Morales, Jose Francisco

2015-02-01

We find analytic solutions of type IIB supergravity on geometries that locally take the form Mink × M 4 × ℂ with M 4 a generalised complex manifold. The solutions involve the metric, the dilaton, NSNS and RR flux potentials (oriented along the M 4) parametrised by functions varying only over ℂ. Under this assumption, the supersymmetry equations are solved using the formalism of pure spinors in terms of a finite number of holomorphic functions. Alternatively, the solutions can be viewed as vacua of maximally supersymmetric supergravity in six dimensions with a set of scalar fields varying holomorphically over ℂ. For a class of solutions characterised by up to five holomorphic functions, we outline how the local solutions can be completed to four-dimensional flux vacua of type IIB theory. A detailed study of this global completion for solutions with two holomorphic functions has been carried out in the companion paper [1]. The fluxes of the global solutions are, as in F-theory, entirely codified in the geometry of an auxiliary K3 fibration over ℂℙ1. The results provide a geometric construction of fluxes in F-theory.

Gauged supergravities from M-theory reductions

NASA Astrophysics Data System (ADS)

Katmadas, Stefanos; Tomasiello, Alessandro

2018-04-01

In supergravity compactifications, there is in general no clear prescription on how to select a finite-dimensional family of metrics on the internal space, and a family of forms on which to expand the various potentials, such that the lower-dimensional effective theory is supersymmetric. We propose a finite-dimensional family of deformations for regular Sasaki-Einstein seven-manifolds M 7, relevant for M-theory compactifications down to four dimensions. It consists of integrable Cauchy-Riemann structures, corresponding to complex deformations of the Calabi-Yau cone M 8 over M 7. The non-harmonic forms we propose are the ones contained in one of the Kohn-Rossi cohomology groups, which is finite-dimensional and naturally controls the deformations of Cauchy-Riemann structures. The same family of deformations can be also described in terms of twisted cohomology of the base M 6, or in terms of Milnor cycles arising in deformations of M 8. Using existing results on SU(3) structure compactifications, we briefly discuss the reduction of M-theory on our class of deformed Sasaki-Einstein manifolds to four-dimensional gauged supergravity.

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tiago, Murilo L; Kent, Paul R; Hood, Randolph Q.

2008-01-01

We use first-principles many-body theories to investigate the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80. Properties are calculated via the GW-Bethe-Salpeter Equation (GW-BSE) and diffusion Quantum Monte Carlo (QMC) methods. At a lower level of theoretical complexity, we also calculate these properties using static and time-dependent density-functional theory. We critically compare these theories and assess their accuracy against available experimental data. The first ionization potentials are consistently well reproduced and are similar for all the fullerenes and methods studied. The electron affinities and first triplet excitation energies show substantial method and geometry dependence.more » Compared to available experiment, GW-BSE underestimates excitation energies by approximately 0.3 eV while QMC overestimates them by approximately 0.5 eV. We show the GW-BSE errors result primarily from a systematic overestimation of the electron affinities, while the QMC errors likely result from nodal error in both ground and excited state calculations.« less

Naturalism and the social model of disability: allied or antithetical?

PubMed Central

Sisti, Dominic A

2015-01-01

The question of how disability should be defined is fraught with political, ethical and philosophical complexities. The social model of disability, which posits that disability is socially and politically constructed and is characterised by systemic barriers, has enjoyed broad acceptance that is exemplified by the slow but steady progress in securing civil rights for persons with disabilities. Yet, there remains a palpable tension between disability studies scholars and activists and bioethicists. While philosophers and bioethicists should heed the theories developed from the standpoint of persons with disabilities, disability activists should acknowledge the possibility that philosophical theories about the basic reality of disease, illness, health, function and impairment offer a more steady foundation for social or political critiques of disability. I argue that naturalistic theories of function and dysfunction provide a valuable starting point to clarify questions about the broader concept of disability. A naturalist theory of function may serve as the core of the concept of disability and provide disability scholars and bioethicists alike a stronger set of arguments in analysing real or potential instances of disability. PMID:25341736

Management applications of discontinuity theory

USGS Publications Warehouse

Angeler, David G.; Allen, Craig R.; Barichievy, Chris; Eason, Tarsha; Garmestani, Ahjond S.; Graham, Nicholas A.J.; Granholm, Dean; Gunderson, Lance H.; Knutson, Melinda; Nash, Kirsty L.; Nelson, R. John; Nystrom, Magnus; Spanbauer, Trisha; Stow, Craig A.; Sundstrom, Shana M.

2015-01-01

Human impacts on the environment are multifaceted and can occur across distinct spatiotemporal scales. Ecological responses to environmental change are therefore difficult to predict, and entail large degrees of uncertainty. Such uncertainty requires robust tools for management to sustain ecosystem goods and services and maintain resilient ecosystems.We propose an approach based on discontinuity theory that accounts for patterns and processes at distinct spatial and temporal scales, an inherent property of ecological systems. Discontinuity theory has not been applied in natural resource management and could therefore improve ecosystem management because it explicitly accounts for ecological complexity.Synthesis and applications. We highlight the application of discontinuity approaches for meeting management goals. Specifically, discontinuity approaches have significant potential to measure and thus understand the resilience of ecosystems, to objectively identify critical scales of space and time in ecological systems at which human impact might be most severe, to provide warning indicators of regime change, to help predict and understand biological invasions and extinctions and to focus monitoring efforts. Discontinuity theory can complement current approaches, providing a broader paradigm for ecological management and conservation.

Differential Geometry Based Multiscale Models

PubMed Central

Wei, Guo-Wei

2010-01-01

Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atom-istic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier–Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson–Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson–Nernst–Planck equations that are coupled to generalized Navier–Stokes equations for fluid dynamics, Newton's equation for molecular dynamics, and potential and surface driving geometric flows for the micro-macro interface. For excessively large aqueous macromolecular complexes in chemistry and biology, we further develop differential geometry based multiscale fluid-electro-elastic models to replace the expensive molecular dynamics description with an alternative elasticity formulation. PMID:20169418

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Denis-Alpizar, Otoniel, E-mail: otonieldenisalpizar@gmail.com; Departamento de Física, Universidad de Matanzas, Matanzas 40100; Kalugina, Yulia

We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H{sub 2}. Ab initio calculations of the HCN–H{sub 2} van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN–H{sub 2} with the nitrogen pointing towards H{sub 2} at an intermolecular separation of 7.20 a{sub 0}. The corresponding well depth is −195.20 cm{sup −1}. A secondary minimum of −183.59 cm{sup −1}more » was found for a T-shape configuration with the H of HCN pointing to the center of mass of H{sub 2}. We also determine the rovibrational energy levels of the HCN–para-H{sub 2} and HCN–ortho-H{sub 2} complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm{sup −1} and 60.26 cm{sup −1}, respectively. The calculated ro-vibrational transitions in the HCN–H{sub 2} complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.« less

A concept analysis of women's vulnerability during pregnancy, birth and the postnatal period.

PubMed

Briscoe, Lesley; Lavender, Tina; McGowan, Linda

2016-10-01

To report an analysis of the concept of vulnerability associated with pregnancy, birth and the postnatal period. The concept of vulnerability during childbirth is complex and the term, 'to be vulnerable' frequently attains a vague application. Analysis about vulnerability is needed to guide policy, practice, education and research. Clarity around the concept has the potential to improve outcomes for women. Concept analysis. Searches were conducted in CINAHL, EMBASE, PubMed, Psychinfo, MEDLINE, MIDIRS and ASSIA and limited to between January 2000 - June 2014. Data were collected over 12 months during 2014. This concept analysis drew on Morse's qualitative methods. Vulnerability during pregnancy, birth and the postnatal period can be defined by three main attributes: (a) Threat; (b) Barrier; and (c) Repair. Key attributes have the potential to influence outcome for women. Inseparable sub-attributes such as mother and baby attachment, the woman's free will and choice added a level of complexity about the concept. This concept analysis has clarified how the term vulnerability is currently understood and used in relation to pregnancy, birth and the postnatal period. Vulnerability should be viewed as a complex phenomenon rather than a singular concept. A 'vulnerability journey plan' has the potential to identify how reparative interventions may develop the woman's capacity for resilience and influence the degree of vulnerability experienced. Methodology based around complex theory should be explored in future work about vulnerability. © 2016 John Wiley & Sons Ltd.

Nonlinear dynamical systems for theory and research in ergonomics.

PubMed

Guastello, Stephen J

2017-02-01

Nonlinear dynamical systems (NDS) theory offers new constructs, methods and explanations for phenomena that have in turn produced new paradigms of thinking within several disciplines of the behavioural sciences. This article explores the recent developments of NDS as a paradigm in ergonomics. The exposition includes its basic axioms, the primary constructs from elementary dynamics and so-called complexity theory, an overview of its methods, and growing areas of application within ergonomics. The applications considered here include: psychophysics, iconic displays, control theory, cognitive workload and fatigue, occupational accidents, resilience of systems, team coordination and synchronisation in systems. Although these applications make use of different subsets of NDS constructs, several of them share the general principles of the complex adaptive system. Practitioner Summary: Nonlinear dynamical systems theory reframes problems in ergonomics that involve complex systems as they change over time. The leading applications to date include psychophysics, control theory, cognitive workload and fatigue, biomechanics, occupational accidents, resilience of systems, team coordination and synchronisation of system components.

Hydricity, electrochemistry, and excited-state chemistry of Ir complexes for CO 2 reduction

DOE PAGES

Manbeck, Gerald F.; Garg, Komal; Shimoda, Tomoe; ...

2016-12-01

Here, we prepared electron-rich derivatives of [Ir(tpy)(ppy)Cl] + with modification of the bidentate (ppy) or tridentate (tpy) ligands in attempt to increase the reactivity for CO 2 reduction and the ability to transfer hydrides (hydricity). Density functional theory (DFT) calculations reveal that complexes with dimethyl-substituted ppy have similar hydricities to the non-substituted parent complex, and photocatalytic CO 2 reduction studies show selective CO formation. Substitution of tpy for bis(benzimidazole)-phenyl or -pyridine (L3 and L4, respectively) induces changes in the physical properties much more pronounced than addition of methyl groups to ppy. Theoretical data predict [Ir(L3)(ppy)(H)] is the strongest hydride donormore » among complexes studied in this work, but [Ir(L3)(ppy)(NCCH 3)] + cannot be reduced photochemically because the excited state reduction potential is only 0.52 V due to the negative ground state potential of –1.91 V. The excited state [Ir(L4)(ppy)(NCCH 3)] 2+ is the strongest oxidant among complexes studied in this work and the singly reduced species is formed readily upon photolysis in the presence of tertiary amines. Both [Ir(L3)(ppy)(NCCH 3)] + and [Ir(L4)(ppy)(NCCH 3)] 2+ exhibit electrocatalytic current for CO 2 reduction. While a significantly greater overpotential is needed for the L3 complex, a small amount of formate (5-10 %) generation in addition to CO was observed as predicted by the DFT calculations.« less

Chaos, complexity and complicatedness: lessons from rocket science.

PubMed

Norman, Geoff

2011-06-01

Recently several authors have drawn parallels between educational research and some theories of natural science, in particular complexity theory and chaos theory. The central claim is that both the natural science theories are useful metaphors for education research in that they deal with phenomena that involve many variables interacting in complex, non-linear and unstable ways, and leading to effects that are neither reproducible nor comprehensible. This paper presents a counter-argument. I begin by carefully examining the concepts of uncertainty, complexity and chaos, as described in physical science. I distinguish carefully between systems that are, respectively, complex, chaotic and complicated. I demonstrate that complex and chaotic systems have highly specific characteristics that are unlikely to be present in education systems. I then suggest that, in fact, there is ample evidence that human learning can be understood adequately with conventional linear models. The implications of these opposing world views are substantial. If education science has the properties of complex or chaotic systems, we should abandon any attempt at control or understanding. However, as I point out, to do so would ignore a number of recent developments in our understanding of learning that hold promise to yield substantial improvements in effectiveness and efficiency of learning. © Blackwell Publishing Ltd 2011.

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

ERIC Educational Resources Information Center

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…

Habitat structure mediates predation risk for sedentary prey: Experimental tests of alternative hypotheses

USGS Publications Warehouse

Chalfoun, A.D.; Martin, T.E.

2009-01-01

Predation is an important and ubiquitous selective force that can shape habitat preferences of prey species, but tests of alternative mechanistic hypotheses of habitat influences on predation risk are lacking. 2. We studied predation risk at nest sites of a passerine bird and tested two hypotheses based on theories of predator foraging behaviour. The total-foliage hypothesis predicts that predation will decline in areas of greater overall vegetation density by impeding cues for detection by predators. The potential-prey-site hypothesis predicts that predation decreases where predators must search more unoccupied potential nest sites. 3. Both observational data and results from a habitat manipulation provided clear support for the potential-prey-site hypothesis and rejection of the total-foliage hypothesis. Birds chose nest patches containing both greater total foliage and potential nest site density (which were correlated in their abundance) than at random sites, yet only potential nest site density significantly influenced nest predation risk. 4. Our results therefore provided a clear and rare example of adaptive nest site selection that would have been missed had structural complexity or total vegetation density been considered alone. 5. Our results also demonstrated that interactions between predator foraging success and habitat structure can be more complex than simple impedance or occlusion by vegetation. ?? 2008 British Ecological Society.

Care maps for children with medical complexity.

PubMed

Adams, Sherri; Nicholas, David; Mahant, Sanjay; Weiser, Natalie; Kanani, Ronik; Boydell, Katherine; Cohen, Eyal

2017-12-01

Children with medical complexity require multiple providers and services to keep them well and at home. A care map is a patient/family-created diagram that pictorially maps out this complex web of services. This study explored what care maps mean for families and healthcare providers to inform potential for clinical use. Parents (n=15) created care maps (hand drawn n=10 and computer-generated n=5) and participated in semi-structured interviews about the process of developing care maps and their perceived impact. Healthcare providers (n=30) reviewed the parent-created care maps and participated in semi-structured interviews. Data were analysed for themes and emerging theory using a grounded theory analytical approach. Data analysis revealed 13 overarching themes that were further categorized into three domains: features (characteristics of care maps), functions (what care maps do), and emerging outcomes (benefits of care map use). These domains further informed a definition and a theoretical model of how care maps work. Our findings suggest that care maps may be a way of supporting patient- and family-centred care by graphically identifying and integrating experiences of the family as well as priorities for moving forward. Care maps were endorsed as a useful tool by families and providers. They help healthcare providers better understand parental priorities for care. Parents can create care maps to demonstrate the complex burden of care. They are a unique visual way to incorporate narrative medicine into practice. © 2017 Mac Keith Press.

Disorder in Complex Human System

NASA Astrophysics Data System (ADS)

Akdeniz, K. Gediz

2011-11-01

Since the world of human and whose life becomes more and more complex every day because of the digital technology and under the storm of knowledge (media, internet, governmental and non-governmental organizations, etc...) the simulation is rapidly growing in the social systems and in human behaviors. The formation of the body and mutual interactions are left to digital technological, communication mechanisms and coding the techno genetics of the body. Deconstruction begins everywhere. The linear simulation mechanism with modern realities are replaced by the disorder simulation of human behaviors with awareness realities. In this paper I would like to introduce simulation theory of "Disorder Sensitive Human Behaviors". I recently proposed this theory to critique the role of disorder human behaviors in social systems. In this theory the principle of realty is the chaotic awareness of the complexity of human systems inside of principle of modern thinking in Baudrillard's simulation theory. Proper examples will be also considered to investigate the theory.

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

DOE R&D Accomplishments Database

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.

What Can Quantum Optics Say about Computational Complexity Theory?

NASA Astrophysics Data System (ADS)

Rahimi-Keshari, Saleh; Lund, Austin P.; Ralph, Timothy C.

2015-02-01

Considering the problem of sampling from the output photon-counting probability distribution of a linear-optical network for input Gaussian states, we obtain results that are of interest from both quantum theory and the computational complexity theory point of view. We derive a general formula for calculating the output probabilities, and by considering input thermal states, we show that the output probabilities are proportional to permanents of positive-semidefinite Hermitian matrices. It is believed that approximating permanents of complex matrices in general is a #P-hard problem. However, we show that these permanents can be approximated with an algorithm in the BPPNP complexity class, as there exists an efficient classical algorithm for sampling from the output probability distribution. We further consider input squeezed-vacuum states and discuss the complexity of sampling from the probability distribution at the output.

CASE STUDY RESEARCH: THE VIEW FROM COMPLEXITY SCIENCE

PubMed Central

Anderson, Ruth; Crabtree, Benjamin F.; Steele, David J.; McDaniel, Reuben R.

2005-01-01

Many wonder why there has been so little change in care quality, despite substantial quality improvement efforts. Questioning why current approaches are not making true changes draws attention to the organization as a source of answers. We bring together the case study method and complexity science to suggest new ways to study health care organizations. The case study provides a method for studying systems. Complexity theory suggests that keys to understanding the system are contained in patterns of relationships and interactions among the system’s agents. We propose some of the “objects” of study that are implicated by complexity theory and discuss how studying these using case methods may provide useful maps of the system. We offer complexity theory, partnered with case study method, as a place to begin the daunting task of studying a system as an integrated whole. PMID:15802542

Ling's Adsorption Theory as a Mechanism of Membrane Potential Generation Observed in Both Living and Nonliving Systems.

PubMed

Tamagawa, Hirohisa; Funatani, Makoto; Ikeda, Kota

2016-01-26

The potential between two electrolytic solutions separated by a membrane impermeable to ions was measured and the generation mechanism of potential measured was investigated. From the physiological point of view, a nonzero membrane potential or action potential cannot be observed across the impermeable membrane. However, a nonzero membrane potential including action potential-like potential was clearly observed. Those observations gave rise to a doubt concerning the validity of currently accepted generation mechanism of membrane potential and action potential of cell. As an alternative theory, we found that the long-forgotten Ling's adsorption theory was the most plausible theory. Ling's adsorption theory suggests that the membrane potential and action potential of a living cell is due to the adsorption of mobile ions onto the adsorption site of cell, and this theory is applicable even to nonliving (or non-biological) system as well as living system. Through this paper, the authors emphasize that it is necessary to reconsider the validity of current membrane theory and also would like to urge the readers to pay keen attention to the Ling's adsorption theory which has for long years been forgotten in the history of physiology.

Holographic imaging with a Shack-Hartmann wavefront sensor.

PubMed

Gong, Hai; Soloviev, Oleg; Wilding, Dean; Pozzi, Paolo; Verhaegen, Michel; Vdovin, Gleb

2016-06-27

A high-resolution Shack-Hartmann wavefront sensor has been used for coherent holographic imaging, by computer reconstruction and propagation of the complex field in a lensless imaging setup. The resolution of the images obtained with the experimental data is in a good agreement with the diffraction theory. Although a proper calibration with a reference beam improves the image quality, the method has a potential for reference-less holographic imaging with spatially coherent monochromatic and narrowband polychromatic sources in microscopy and imaging through turbulence.

Dark spectroscopy at lepton colliders

NASA Astrophysics Data System (ADS)

Hochberg, Yonit; Kuflik, Eric; Murayama, Hitoshi

2018-03-01

Rich and complex dark sectors are abundant in particle physics theories. Here, we propose performing spectroscopy of the mass structure of dark sectors via mono-photon searches at lepton colliders. The energy of the mono-photon tracks the invariant mass of the invisible system it recoils against, which enables studying the resonance structure of the dark sector. We demonstrate this idea with several well-motivated models of dark sectors. Such spectroscopy measurements could potentially be performed at Belle II, BES-III and future low-energy lepton colliders.

Information Theory Applied to Dolphin Whistle Vocalizations with Possible Application to SETI Signals

NASA Astrophysics Data System (ADS)

Doyle, Laurance R.; McCowan, Brenda; Hanser, Sean F.

2002-01-01

Information theory allows a quantification of the complexity of a given signaling system. We are applying information theory to dolphin whistle vocalizations, humpback whale songs, squirrel monkey chuck calls, and several other animal communication systems' in order to develop a quantitative and objective way to compare inter species communication systems' complexity. Once signaling units have been correctly classified the communication system must obey certain statistical distributions in order to contain complexity whether it is human languages, dolphin whistle vocalizations, or even a system of communication signals received from an extraterrestrial source.

A study of the spreading scheme for viral marketing based on a complex network model

NASA Astrophysics Data System (ADS)

Yang, Jianmei; Yao, Canzhong; Ma, Weicheng; Chen, Guanrong

2010-02-01

Buzzword-based viral marketing, known also as digital word-of-mouth marketing, is a marketing mode attached to some carriers on the Internet, which can rapidly copy marketing information at a low cost. Viral marketing actually uses a pre-existing social network where, however, the scale of the pre-existing network is believed to be so large and so random, so that its theoretical analysis is intractable and unmanageable. There are very few reports in the literature on how to design a spreading scheme for viral marketing on real social networks according to the traditional marketing theory or the relatively new network marketing theory. Complex network theory provides a new model for the study of large-scale complex systems, using the latest developments of graph theory and computing techniques. From this perspective, the present paper extends the complex network theory and modeling into the research of general viral marketing and develops a specific spreading scheme for viral marking and an approach to design the scheme based on a real complex network on the QQ instant messaging system. This approach is shown to be rather universal and can be further extended to the design of various spreading schemes for viral marketing based on different instant messaging systems.

Numerical exploration of the string theory landscape

NASA Astrophysics Data System (ADS)

Metallinos, Konstantinos

String theory is the best candidate to provide a consistent quantum theory of gravity. Its ten dimensional formulation forces us to perform a compactification of the six unobserved dimensions in a very special compact manifold known as Calabi-Yau. The standard way to address this issue is through the flux compactification scenarios. One of the major implications of these scenarios is that the string theory cannot provide a single and unique vacuum as a solution. Rather one can find an extremely large set of solutions, each with its own physical properties. This is the string theory Landscape. In the first part we present the formal description of the flux compactification theory. From the four dimensional point of view this is a supersymmetric theory, fully described only by two functions, the superpotential and the Kahler potential. Their expressions are crucially depend on the geometrical properties of the compact manifold. By writing these functions for the specific Calabi-Yau manifold P41,1,1,6,9 we are looking firstly for supersymmetric and then after breaking the supersymmetry, for non-supersymmetric numerical solutions. These solutions describe the possible vacua and our goal is using statistical analysis to categorize them based on their cosmological properties and to check their stability. Finally we present the existence of stable dS vacua with and without adding an uplifting term on the potential. In the case where there is not an uplifting term the breaking of supersymmetry is done by incorporating alpha' corrections to the Kahler potential. In the second part we construct a KKLT like inflation model, within string theory flux compactifications and, in particular a model of accidental inflation. We investigate the possibility that the apparent fine-tuning of the low energy parameters of the theory needed to have inflation can be generically obtained by scanning the values of the fluxes over the landscape. Furthermore, we find that the existence of a landscape of eternal inflation in this model provides us with a natural theory of initial conditions for the inflationary period in our vacuum. We demonstrate how these two effects work in a small corner of the landscape associated with the complex structure of the Calabi-Yau manifold P41,1,1,6,9 by numerically investigating the flux vacua of a reduced moduli space. This allows us to obtain the distribution of observable parameters for inflation in this mini-landscape directly from the fluxes.

Testing Components of a Self-Management Theory in Adolescents With Type 1 Diabetes Mellitus.

PubMed

Verchota, Gwen; Sawin, Kathleen J

The role of self-management in adolescents with type 1 diabetes mellitus is not well understood. The purpose of the research was to examine the relationship of key individual and family self-management theory, context, and process variables on proximal (self-management behaviors) and distal (hemoglobin A1c and diabetes-specific health-related quality of life) outcomes in adolescents with type 1 diabetes. A correlational, cross-sectional study was conducted to identify factors contributing to outcomes in adolescents with Type 1 diabetes and examine potential relationships between context, process, and outcome variables delineated in individual and family self-management theory. Participants were 103 adolescent-parent dyads (adolescents ages 12-17) with Type 1 diabetes from a Midwest, outpatient, diabetes clinic. The dyads completed a self-report survey including instruments intended to measure context, process, and outcome variables from individual and family self-management theory. Using hierarchical multiple regression, context (depressive symptoms) and process (communication) variables explained 37% of the variance in self-management behaviors. Regimen complexity-the only significant predictor-explained 11% of the variance in hemoglobin A1c. Neither process variables nor self-management behaviors were significant. For the diabetes-specific health-related quality of life outcome, context (regimen complexity and depressive symptoms) explained 26% of the variance at step 1; an additional 9% of the variance was explained when process (self-efficacy and communication) variables were added at step 2; and 52% of the variance was explained when self-management behaviors were added at Step 3. In the final model, three variables were significant predictors: depressive symptoms, self-efficacy, and self-management behaviors. The individual and family self-management theory can serve as a cogent theory for understanding key concepts, processes, and outcomes essential to self-management in adolescents and families dealing with Type 1 diabetes mellitus.

Performance of the Effective Core Potentials of Ca, Hg and Pb in Complexes with Ligands Containing N and O Donor Atoms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramirez, Jose Z.; Vargas, Rubicelia; Garza, Jorge

This paper presents a systematic study of the performance of the relativistic effective core potentials (RECPs) proposed by Stoll-Preuss, Christiansen-Ermler and Hay-Wadt for Ca2+, Hg2+ and Pb2+. The RECPs performance is studied when these cations are combined with ethylene glycol, 2-aminoethanol and ethylenediamine to form bidentate complexes. First, the description of the bidentate ligands is analyzed with the Kohn-Sham method by using SVWN, BLYP and B3LYP exchange-correlation functionals and they are compared with the Moeller-Plesset perturbation theory (MP2), for all these methods the TZVP basis set was used. We found that the BLYP exchange-correlation functional gives similar results that thosemore » obtained by the B3LYP and MP2 methods. Thus, the bidentate metal complexes were studied with the BLYP method combined with the RECPs. In order to compare RECPs performance, all the systems considered in this work were studied with the relativistic all-electron Douglas-Kroll (DK3) method. We observed that the Christiansen-Ermler RECPs give the best energetic and geometrical description for Ca and Hg complexes when compared with the all-electron method. For Pb complexes the spin-orbit interaction and Basis Set Superposition error must be taken into account in the RECP. In general, the trend showed in the complexation energies with the all-electron method is followed by the complexation energies computed with all the pseudopotential tested in this work. Battelle operates PNNL for the USDOE.« less

[Dental alveolar bone and dental arch remodeling in children: orthodontic diagnosis and treatments based on individual child arch development].

PubMed

Xiaobing, Li

2016-12-01

The etiology of malocclusions basically involves both congenital and environmental factors. Malocclusion is the result of the abnormal development of the orofacial complex (including tooth, dental alveolar bone, upper and lower jaws). Early orthodontic interceptive treatments involve the elimination of all congenital and environmental factors that contribute to the malformation of the orofacial complex, as well as interrupt the deviated development of the orofacial complex and the occlusion. Early orthodontic interceptive treatments mainly aim to use children's growth potential to correct abnormal developments of occlusions and orthodontically treat malocclusions more efficiently. The early orthodontic interceptive treatments include correcting the child's bad oral habits, training the abnormal functioned para-oral muscles, maintaining the normal eruptions of succeeding permanent teeth, applying interceptive treatments to the mal-developed teeth, and employing functional orthopedic treatments for abnormal growths of the upper and lower jaws. In orthodontics, correcting mal-positioned teeth is called orthodontic treatment, while rectifying the abnormal relationships of the upper and lower jaws is called functional orthopedic treatment. However, no clear definition is available as regards to the early orthodontic interceptive treatment of malocclusions caused by the deviated development of the dental alveolar bone. This new theory of "early dental alveolar bone and dental arch remodeling technique" was proposed by Professor Li Xiaobing of the Department of Pediatric Dentistry, Faculty of Pediatric Dentistry and Orthodontics in West China Hospital of Stomatology through his clinical analyses and investigation of his early orthodontic interceptive treatments. He defined the early orthodontic corrections of abnormal growth of dental alveolar bone as "remodel". The "early dental alveolar bone and dental arch remodeling theory and technique" is proved useful in malocclusion diagnosis and treatment planning during early orthodontic interceptive treatment with malformed dental arch. With the development of the theory and technique, the author intended to prevent and intercept the malocclusion development more effectively and efficiently. This review presents the development and clinical usages of the theory which to provide a new vision in the analysis of malocclusions on the basis of the developmental mechanism of the alveolar bone and dental arch. With clinical case illustration, the author demonstrateshis successful orthodontic clinical practices with this theory, which may contribute to the development of contemporary orthodontic theories and techniques.

Preliminary study of the effect of the turbulent flow field around complex surfaces on their acoustic characteristics

NASA Technical Reports Server (NTRS)

Olsen, W. A.; Boldman, D.

1978-01-01

Fundamental theories for noise generated by flow over surfaces exist for only a few simple configurations. The role of turbulence in noise generation by complex surfaces should be essentially the same as for simple configurations. Examination of simple-surface theories indicates that the spatial distributions of the mean velocity and turbulence properties are sufficient to define the noise emission. Measurements of these flow properties were made for a number of simple and complex surfaces. The configurations were selected because of their acoustic characteristics are quite different. The spatial distribution of the turbulent flow properties around the complex surfaces and approximate theory are used to locate and describe the noise sources, and to qualitatively explain the varied acoustic characteristics.

Design tools for complex dynamic security systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Byrne, Raymond Harry; Rigdon, James Brian; Rohrer, Brandon Robinson

2007-01-01

The development of tools for complex dynamic security systems is not a straight forward engineering task but, rather, a scientific task where discovery of new scientific principles and math is necessary. For years, scientists have observed complex behavior but have had difficulty understanding it. Prominent examples include: insect colony organization, the stock market, molecular interactions, fractals, and emergent behavior. Engineering such systems will be an even greater challenge. This report explores four tools for engineered complex dynamic security systems: Partially Observable Markov Decision Process, Percolation Theory, Graph Theory, and Exergy/Entropy Theory. Additionally, enabling hardware technology for next generation security systemsmore » are described: a 100 node wireless sensor network, unmanned ground vehicle and unmanned aerial vehicle.« less

Design of Low Complexity Model Reference Adaptive Controllers

NASA Technical Reports Server (NTRS)

Hanson, Curt; Schaefer, Jacob; Johnson, Marcus; Nguyen, Nhan

2012-01-01

Flight research experiments have demonstrated that adaptive flight controls can be an effective technology for improving aircraft safety in the event of failures or damage. However, the nonlinear, timevarying nature of adaptive algorithms continues to challenge traditional methods for the verification and validation testing of safety-critical flight control systems. Increasingly complex adaptive control theories and designs are emerging, but only make testing challenges more difficult. A potential first step toward the acceptance of adaptive flight controllers by aircraft manufacturers, operators, and certification authorities is a very simple design that operates as an augmentation to a non-adaptive baseline controller. Three such controllers were developed as part of a National Aeronautics and Space Administration flight research experiment to determine the appropriate level of complexity required to restore acceptable handling qualities to an aircraft that has suffered failures or damage. The controllers consist of the same basic design, but incorporate incrementally-increasing levels of complexity. Derivations of the controllers and their adaptive parameter update laws are presented along with details of the controllers implementations.

Realizing the potential of empowerment: the impact of a feedback intervention on the performance of complex technology.

PubMed

Leach, D J; Jackson, P R; Wall, T D

2001-07-15

An empowerment initiative involving enhanced fault-management responsibility for operators of complex technology had not led to expected increases in performance, and investigations suggested that this was due to a lack of appropriate feedback. Thus, a feedback intervention was designed to provide specific, timely feedback on operator-correctable faults. It was hypothesized that the intervention would increase operator self-reliance in operating complex technology and promote system performance. Moreover, given the feedback was continuous from the point of intervention, it was predicted that gains would increase over time. Time series analysis of data on engineer call-outs (self-reliance) and machine utilization (performance) showed clear positive effects of the feedback intervention, with call-outs also showing progressive improvement. Self-report data showed no change over time in motivation, but an increase in knowledge dissemination and a reduction in the likelihood of making expensive mistakes. There were no detrimental effects on operator well being. Implications for theory and practice in the management of complex technology are discussed.

The design of dual-mode complex signal processors based on quadratic modular number codes

NASA Astrophysics Data System (ADS)

Jenkins, W. K.; Krogmeier, J. V.

1987-04-01

It has been known for a long time that quadratic modular number codes admit an unusual representation of complex numbers which leads to complete decoupling of the real and imaginary channels, thereby simplifying complex multiplication and providing error isolation between the real and imaginary channels. This paper first presents a tutorial review of the theory behind the different types of complex modular rings (fields) that result from particular parameter selections, and then presents a theory for a 'dual-mode' complex signal processor based on the choice of augmented power-of-2 moduli. It is shown how a diminished-1 binary code, used by previous designers for the realization of Fermat number transforms, also leads to efficient realizations for dual-mode complex arithmetic for certain augmented power-of-2 moduli. Then a design is presented for a recursive complex filter based on a ROM/ACCUMULATOR architecture and realized in an augmented power-of-2 quadratic code, and a computer-generated example of a complex recursive filter is shown to illustrate the principles of the theory.

Numerical Polynomial Homotopy Continuation Method and String Vacua

DOE PAGES

Mehta, Dhagash

2011-01-01

Finding vmore » acua for the four-dimensional effective theories for supergravity which descend from flux compactifications and analyzing them according to their stability is one of the central problems in string phenomenology. Except for some simple toy models, it is, however, difficult to find all the vacua analytically. Recently developed algorithmic methods based on symbolic computer algebra can be of great help in the more realistic models. However, they suffer from serious algorithmic complexities and are limited to small system sizes. In this paper, we review a numerical method called the numerical polynomial homotopy continuation (NPHC) method, first used in the areas of lattice field theories, which by construction finds all of the vacua of a given potential that is known to have only isolated solutions. The NPHC method is known to suffer from no major algorithmic complexities and is embarrassingly parallelizable , and hence its applicability goes way beyond the existing symbolic methods. We first solve a simple toy model as a warm-up example to demonstrate the NPHC method at work. We then show that all the vacua of a more complicated model of a compactified M theory model, which has an S U ( 3 ) structure, can be obtained by using a desktop machine in just about an hour, a feat which was reported to be prohibitively difficult by the existing symbolic methods. Finally, we compare the various technicalities between the two methods.« less

Characterization of oxygen defects in diamond by means of density functional theory calculations

NASA Astrophysics Data System (ADS)

Thiering, Gergő; Gali, Adam

2016-09-01

Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce oxygen contamination in diamond, however, the incorporation of oxygen into diamond crystal and the nature of oxygen-related point defects are largely unknown. Oxygen may be potentially interesting as a source of quantum bits or it may interact with other point defects which are well established solid state qubits. Here we employ plane-wave supercell calculations within density functional theory, in order to characterize the electronic and magneto-optical properties of various oxygen-related defects. Besides the trivial single interstitial and substitutional oxygen defects we also consider their complexes with vacancies and hydrogen atoms. We find that oxygen defects are mostly electrically active and introduce highly correlated orbitals that pose a challenge for density functional theory modeling. Nevertheless, we are able to identify the fingerprints of substitutional oxygen defect, the oxygen-vacancy and oxygen-vacancy-hydrogen complexes in the electron paramagnetic resonance spectrum. We demonstrate that first principles calculations can predict the motional averaging of the electron paramagnetic resonance spectrum of defects that are subject to Jahn-Teller distortion. We show that the high-spin neutral oxygen-vacancy defect exhibits very fast nonradiative decay from its optical excited state that might hinder applying it as a qubit.

Complex marginal deformations of D3-brane geometries, their Penrose limits and giant gravitons

NASA Astrophysics Data System (ADS)

Avramis, Spyros D.; Sfetsos, Konstadinos; Zoakos, Dimitrios

2007-12-01

We apply the Lunin-Maldacena construction of gravity duals to β-deformed gauge theories to a class of type IIB backgrounds with U(1 global symmetry, which include the multicenter D3-brane backgrounds dual to the Coulomb branch of N=4 super-Yang-Mills and the rotating D3-brane backgrounds dual to the theory at finite temperature and chemical potential. After a general discussion, we present the full form of the deformed metrics for three special cases, which can be used for the study of various aspects of the marginally-deformed gauge theories. We also construct the Penrose limits of the solutions dual to the Coulomb branch along a certain set of geodesics and, for the resulting PP-wave metrics, we examine the effect of β-deformations on the giant graviton states. We find that giant gravitons exist only up to a critical value of the σ-deformation parameter, are not degenerate in energy with the point graviton, and remain perturbatively stable. Finally, we probe the σ-deformed multicenter solutions by examining the static heavy-quark potential by means of Wilson loops. We find situations that give rise to complete screening as well as linear confinement, with the latter arising is an intriguing way reminiscent of phase transitions in statistical systems.

The Importance of Why: An Intelligence Approach for a Multi-Polar World

DTIC Science & Technology

2016-04-04

December 27, 2015). 12. 2 Jupiter Scientific, “Definitions of Important Terms in Chaos Theory ,” Jupiter Scientific website, http...Important Terms in Chaos Theory .” Linearizing a system is approximating a nonlinear system through the application of linear system model. 25...Complexity Theory to Anticipate Strategic Surprise,” 24. 16 M. Mitchell Waldrop, Complexity: The Emerging Science at the Edge of Order and Chaos (New

Synaptic clustering within dendrites: an emerging theory of memory formation

PubMed Central

Kastellakis, George; Cai, Denise J.; Mednick, Sara C.; Silva, Alcino J.; Poirazi, Panayiota

2015-01-01

It is generally accepted that complex memories are stored in distributed representations throughout the brain, however the mechanisms underlying these representations are not understood. Here, we review recent findings regarding the subcellular mechanisms implicated in memory formation, which provide evidence for a dendrite-centered theory of memory. Plasticity-related phenomena which affect synaptic properties, such as synaptic tagging and capture, synaptic clustering, branch strength potentiation and spinogenesis provide the foundation for a model of memory storage that relies heavily on processes operating at the dendrite level. The emerging picture suggests that clusters of functionally related synapses may serve as key computational and memory storage units in the brain. We discuss both experimental evidence and theoretical models that support this hypothesis and explore its advantages for neuronal function. PMID:25576663

Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory

DOE PAGES

Goldey, Matthew B.; Brawand, Nicholas P.; Voros, Marton; ...

2017-04-20

The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an implementation of constrained density functional theory (CDFT) for the calculation of parameters for charge transport in the hopping regime. We verify our implementation against literature results for molecular systems, and we discuss the dependence of results on numerical parameters and the choice of localization potentials. In addition, we compare CDFT results with those of other commonly used methods for simulating charge transport between nanoscale building blocks. As a result, we show that some of thesemore » methods give unphysical results for thermally disordered configurations, while CDFT proves to be a viable and robust approach.« less

Anharmonic vibrational spectroscopy, NBO charges and global chemical reactivity studies on the charge transfer PDCA-.AHMP+ single crystal using DFT calculations

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Afroz, Ziya; Bhat, Sheeraz Ahmad; Alam, Mohamad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-04-01

The charge transfer (CT) complex of the 2-amino-4-hydroxy-6-methylpyrimidine and 2,3 pyrazinedicarboxylic acid (PDCA-.AHMP+) was synthesized and its single crystal was grown by solution method. The structure of the crystalline complex has been investigated by single crystal X-ray diffraction (SCXRD). The vibrational features of the complex have been studied with the help of FTIR spectra and DFT computation. The anharmonic corrections in vibrational frequencies are made using the GVPT2 method at B3LYP/6-311++G(d,p) level of theory. The frontier molecular orbitals and global chemical reactivity have been calculated to understand the pharmacological aspect of the synthesized crystal. Furthermore, Hirshfeld electrostatic potential (ESP) surface, void space in the crystal structure and natural as well as Mulliken atomic charges are studied.

Broadening conceptions of learning in medical education: the message from teamworking.

PubMed

Bleakley, Alan

2006-02-01

There is a mismatch between the broad range of learning theories offered in the wider education literature and a relatively narrow range of theories privileged in the medical education literature. The latter are usually described under the heading of 'adult learning theory'. This paper critically addresses the limitations of the current dominant learning theories informing medical education. An argument is made that such theories, which address how an individual learns, fail to explain how learning occurs in dynamic, complex and unstable systems such as fluid clinical teams. Models of learning that take into account distributed knowing, learning through time as well as space, and the complexity of a learning environment including relationships between persons and artefacts, are more powerful in explaining and predicting how learning occurs in clinical teams. Learning theories may be privileged for ideological reasons, such as medicine's concern with autonomy. Where an increasing amount of medical education occurs in workplace contexts, sociocultural learning theories offer a best-fit exploration and explanation of such learning. We need to continue to develop testable models of learning that inform safe work practice. One type of learning theory will not inform all practice contexts and we need to think about a range of fit-for-purpose theories that are testable in practice. Exciting current developments include dynamicist models of learning drawing on complexity theory.

Non-Maxwellian and magnetic field effects in complex plasma wakes★

NASA Astrophysics Data System (ADS)

Ludwig, Patrick; Jung, Hendrik; Kählert, Hanno; Joost, Jan-Philip; Greiner, Franko; Moldabekov, Zhandos; Carstensen, Jan; Sundar, Sita; Bonitz, Michael; Piel, Alexander

2018-05-01

In a streaming plasma, negatively charged dust particles create complex charge distributions on the downstream side of the particle, which are responsible for attractive forces between the like-charged particles. This wake phenomenon is studied by means of refined linear response theory and molecular dynamics simulations as well as in experiments. Particular attention is paid to non-Maxwellian velocity distributions that are found in the plasma sheath and to situations with strong magnetic fields, which are becoming increasingly important. Non-Maxwellian distributions and strong magnetic fields result in a substantial damping of the oscillatory wake potential. The interaction force in particle pairs is explored with the phase-resolved resonance method, which demonstrates the non-reciprocity of the interparticle forces in unmagnetized and magnetized systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schoendorff, George E.; De Jong, Wibe A.; Gordon, Mark S.

The formation of uranyl dicationic complexes containing water and nitrile (acetonitrile, propionitrile, and benzonitrile) ligands, [UO2(H2O)n(RCN)m]2+, has been studied using density functional theory (DFT) with a relativistic effective core potential (RECP) to account for scalar relativistic effects on uranium. It is shown that nitrile addition is favored over the addition of water ligands. Decomposition of these complexes to [UO2OH(H2O)n(RCN)m]+ by the loss of either H3O+ or (RCN+H)+ is also examined. It is found that this reaction occurs when the coordination sphere of uranyl is unsaturated. Additionally, this reaction is influenced by the size of the nitrile ligand with reactions involvingmore » acetonitrile being the most prevalent.« less

Games as Tools to Address Conservation Conflicts.

PubMed

Redpath, Steve M; Keane, Aidan; Andrén, Henrik; Baynham-Herd, Zachary; Bunnefeld, Nils; Duthie, A Bradley; Frank, Jens; Garcia, Claude A; Månsson, Johan; Nilsson, Lovisa; Pollard, Chris R J; Rakotonarivo, O Sarobidy; Salk, Carl F; Travers, Henry

2018-06-01

Conservation conflicts represent complex multilayered problems that are challenging to study. We explore the utility of theoretical, experimental, and constructivist approaches to games to help to understand and manage these challenges. We show how these approaches can help to develop theory, understand patterns in conflict, and highlight potentially effective management solutions. The choice of approach should be guided by the research question and by whether the focus is on testing hypotheses, predicting behaviour, or engaging stakeholders. Games provide an exciting opportunity to help to unravel the complexity in conflicts, while researchers need an awareness of the limitations and ethical constraints involved. Given the opportunities, this field will benefit from greater investment and development. Copyright © 2018 Elsevier Ltd. All rights reserved.

Origin of the Anomalous Color of Egyptian and Han Blue Historical Pigments: Going beyond the Complex Approximation in Ligand Field Theory

ERIC Educational Resources Information Center

García-Fernandez, Pablo; Moreno, Miguel; Aramburu, José Antonio

2016-01-01

The complex approximation is widely used in the framework of the Ligand Field Theory for explaining the optical properties of crystalline coordination compounds. Here, we show that there are essential features of these systems that cannot be understood with the usual approximation that only considers an isolated complex at the correct equilibrium…

Computational Complexity and Human Decision-Making.

PubMed

Bossaerts, Peter; Murawski, Carsten

2017-12-01

The rationality principle postulates that decision-makers always choose the best action available to them. It underlies most modern theories of decision-making. The principle does not take into account the difficulty of finding the best option. Here, we propose that computational complexity theory (CCT) provides a framework for defining and quantifying the difficulty of decisions. We review evidence showing that human decision-making is affected by computational complexity. Building on this evidence, we argue that most models of decision-making, and metacognition, are intractable from a computational perspective. To be plausible, future theories of decision-making will need to take into account both the resources required for implementing the computations implied by the theory, and the resource constraints imposed on the decision-maker by biology. Copyright © 2017 Elsevier Ltd. All rights reserved.

Direct measurement of a nonequilibrium system entropy using a feedback trap

NASA Astrophysics Data System (ADS)

Gavrilov, Momčilo; Bechhoefer, John

2017-08-01

Feedback traps are tools for trapping single charged objects in solution. They periodically measure an object's position and apply a feedback force to counteract Brownian motion. The feedback force can be calculated as a gradient of a potential function, effectively creating a "virtual potential." Its flexibility regarding the choice of form of the potential gives an opportunity to explore various fundamental questions in stochastic thermodynamics. Here, we review the theory behind feedback traps and apply it to measuring the average work required to erase a fraction of a bit of information. The results agree with predictions based on the nonequilibrium system entropy. With this example, we also show how a feedback trap can easily implement the complex erasure protocols required to reach ultimate thermodynamic limits.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strauss, Y.; Horwitz, L. P.; Eisenberg, E.

We discuss the quantum Lax-Phillips theory of scattering and unstable systems. In this framework, the decay of an unstable system is described by a semigroup. The spectrum of the generator of the semigroup corresponds to the singularities of the Lax-Phillips S-matrix. In the case of discrete (complex) spectrum of the generator of the semigroup, associated with resonances, the decay law is exactly exponential. The states corresponding to these resonances (eigenfunctions of the generator of the semigroup) lie in the Lax-Phillips Hilbert space, and therefore all physical properties of the resonant states can be computed. We show that the Lax-Phillips S-matrixmore » is unitarily related to the S-matrix of standard scattering theory by a unitary transformation parametrized by the spectral variable σ of the Lax-Phillips theory. Analytic continuation in σ has some of the properties of a method developed some time ago for application to dilation analytic potentials. We work out an illustrative example using a Lee-Friedrichs model for the underlying dynamical system.« less

Quantum field theory in spaces with closed time-like curves

NASA Astrophysics Data System (ADS)

Boulware, D. G.

Gott spacetime has closed timelike curves, but no locally anomalous stress-energy. A complete orthonormal set of eigenfunctions of the wave operator is found in the special case of a spacetime in which the total deficit angle is 27(pi). A scalar quantum field theory is constructed using these eigenfunctions. The resultant interacting quantum field theory is not unitary because the field operators can create real, on-shell, particles in the acausal region. These particles propagate for finite proper time accumulating an arbitrary phase before being annihilated at the same spacetime point as that at which they were created. As a result, the effective potential within the acausal region is complex, and probability is not conserved. The stress tensor of the scalar field is evaluated in the neighborhood of the Cauchy horizon; in the case of a sufficiently small Compton wavelength of the field, the stress tensor is regular and cannot prevent the formation of the Cauchy horizon.

Theory for plasticity of face-centered cubic metals.

PubMed

Jo, Minho; Koo, Yang Mo; Lee, Byeong-Joo; Johansson, Börje; Vitos, Levente; Kwon, Se Kyun

2014-05-06

The activation of plastic deformation mechanisms determines the mechanical behavior of crystalline materials. However, the complexity of plastic deformation and the lack of a unified theory of plasticity have seriously limited the exploration of the full capacity of metals. Current efforts to design high-strength structural materials in terms of stacking fault energy have not significantly reduced the laborious trial and error works on basic deformation properties. To remedy this situation, here we put forward a comprehensive and transparent theory for plastic deformation of face-centered cubic metals. This is based on a microscopic analysis that, without ambiguity, reveals the various deformation phenomena and elucidates the physical fundaments of the currently used phenomenological correlations. We identify an easily accessible single parameter derived from the intrinsic energy barriers, which fully specifies the potential diversity of metals. Based entirely on this parameter, a simple deformation mode diagram is shown to delineate a series of convenient design criteria, which clarifies a wide area of material functionality by texture control.

Theory for plasticity of face-centered cubic metals

PubMed Central

Jo, Minho; Koo, Yang Mo; Lee, Byeong-Joo; Johansson, Börje; Vitos, Levente; Kwon, Se Kyun

2014-01-01

The activation of plastic deformation mechanisms determines the mechanical behavior of crystalline materials. However, the complexity of plastic deformation and the lack of a unified theory of plasticity have seriously limited the exploration of the full capacity of metals. Current efforts to design high-strength structural materials in terms of stacking fault energy have not significantly reduced the laborious trial and error works on basic deformation properties. To remedy this situation, here we put forward a comprehensive and transparent theory for plastic deformation of face-centered cubic metals. This is based on a microscopic analysis that, without ambiguity, reveals the various deformation phenomena and elucidates the physical fundaments of the currently used phenomenological correlations. We identify an easily accessible single parameter derived from the intrinsic energy barriers, which fully specifies the potential diversity of metals. Based entirely on this parameter, a simple deformation mode diagram is shown to delineate a series of convenient design criteria, which clarifies a wide area of material functionality by texture control. PMID:24753563

Linear network representation of multistate models of transport.

PubMed Central

Sandblom, J; Ring, A; Eisenman, G

1982-01-01

By introducing external driving forces in rate-theory models of transport we show how the Eyring rate equations can be transformed into Ohm's law with potentials that obey Kirchhoff's second law. From such a formalism the state diagram of a multioccupancy multicomponent system can be directly converted into linear network with resistors connecting nodal (branch) points and with capacitances connecting each nodal point with a reference point. The external forces appear as emf or current generators in the network. This theory allows the algebraic methods of linear network theory to be used in solving the flux equations for multistate models and is particularly useful for making proper simplifying approximation in models of complex membrane structure. Some general properties of linear network representation are also deduced. It is shown, for instance, that Maxwell's reciprocity relationships of linear networks lead directly to Onsager's relationships in the near equilibrium region. Finally, as an example of the procedure, the equivalent circuit method is used to solve the equations for a few transport models. PMID:7093425

Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes

NASA Astrophysics Data System (ADS)

Hamaguchi, Nobuko; Fusti-Molnar, Laszlo; Wlodek, Stanislaw

2012-05-01

A Merck molecular force field classical potential combined with Poisson-Boltzmann electrostatics (MMFF/PB) has been used to estimate the binding free energy of seven guest molecules (six tertiary amines and one primary amine) into a synthetic receptor (acyclic cucurbit[4]uril congener) and two benzimidazoles into cyclic cucurbit[7]uril (CB[7]) and cucurbit[8]uril (CB[8]) hosts. In addition, binding enthalpies for the benzimidazoles were calculated with density functional theory (DFT) using the B3LYP functional and a polarizable continuum model (PCM). Although in most cases the MMFF/PB approach returned reasonable agreements with the experiment (±2 kcal/mol), significant, much larger deviations were reported in the case of three host-guest pairs. All four binding enthalpy predictions with the DFT/PCM method suffered 70% or larger deviations from the calorimetry data. Results are discussed in terms of the molecular models used for guest-host complexation and the quality of the intermolecular potentials.

[Ecological misunderstanding, integrative approach, and potential industries in circular economy transition].

PubMed

Wang, Rusong

2005-12-01

Based on the Social-Economic-Natural Complex Ecosystem theory, this paper questioned 8 kinds of misunderstandings in current planning, incubation, development, and management of circular economy, which had led to either ultra-right or ultra-left actions in ecological and economic development. Rather than concentrated only on the 3-r micro-principles of "reduce-reuse-recycle", thise paper suggested 3-R macro-principles of "Rethinking-Reform-Refunction" for circular economy development. Nine kinds of eco-integrative strategies in industrial transition were put forward, i.e., food web-based horizontal/parallel coupling, life cycle-oriented vertical/serial coupling, functional service rather than products-oriented production, flexible and adaptive structure, ecosystem-based regional coupling, social integrity, comprehensive capacity building, employment enhancement, and respecting human dignity. Ten promising potential eco-industries in China's near-future circular economy development were proposed, such as the transition of traditional chemical fertilizer and pesticide industry to a new kind of industrial complex for agro-ecosystem management.

Weak signal detection: A discrete window of opportunity for achieving 'Vision 90:90:90'?

PubMed

Burman, Christopher J; Aphane, Marota; Delobelle, Peter

2016-01-01

UNAIDS' Vision 90:90:90 is a call to 'end AIDS'. Developing predictive foresight of the unpredictable changes that this journey will entail could contribute to the ambition of 'ending AIDS'. There are few opportunities for managing unpredictable changes. We introduce 'weak signal detection' as a potential opportunity to fill this void. Combining futures and complexity theory, we reflect on two pilot case studies that involved the Archetype Extraction technique and the SenseMaker(®) Collector(™) tool. Both the piloted techniques have the potentials to surface weak signals--but there is room for improvement. A management response to a complex weak signal requires pattern management, rather than an exclusive focus on behaviour management. Weak signal detection is a window of opportunity to improve resilience to unpredictable changes in the HIV/AIDS landscape that can both reduce the risk that emerges from the changes and increase the visibility of opportunities to exploit the unpredictable changes that could contribute to 'ending AIDS'.

1-Pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide complex: synthesis, characterization and DFT calculations.

PubMed

Kunduracıoğlu, Ahmet; Tamer, Ömer; Avcı, Davut; Kani, Ibrahim; Atalay, Yusuf; Cetinkaya, Bekir

2014-01-01

A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide, was prepared and fully characterized by single crystal X-ray structure determination. FT-IR, NMR and UV-vis spectroscopies were employed to investigate the electronic transition behaviors of the complex. Additionally, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) (1)H and (13)C chemical shift and electronic transition values of silver(I) complex were calculated by using density functional theory levels (B3LYP and PBE1PBE) with LANL2DZ basis set. Also, the vibrational frequencies were supported on the basis of the potential energy distribution (PED) analysis calculated for PBE1PBE level. We were also investigated total static dipole moment (μ), the mean polarizability (〈α〉), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (〈β〉) of the title complex. Natural bond orbital (NBO) analysis was performed to determine the presence of hyperconjugative interactions, and charge distributions. Copyright © 2013 Elsevier B.V. All rights reserved.

Effective control of complex turbulent dynamical systems through statistical functionals.

PubMed

Majda, Andrew J; Qi, Di

2017-05-30

Turbulent dynamical systems characterized by both a high-dimensional phase space and a large number of instabilities are ubiquitous among complex systems in science and engineering, including climate, material, and neural science. Control of these complex systems is a grand challenge, for example, in mitigating the effects of climate change or safe design of technology with fully developed shear turbulence. Control of flows in the transition to turbulence, where there is a small dimension of instabilities about a basic mean state, is an important and successful discipline. In complex turbulent dynamical systems, it is impossible to track and control the large dimension of instabilities, which strongly interact and exchange energy, and new control strategies are needed. The goal of this paper is to propose an effective statistical control strategy for complex turbulent dynamical systems based on a recent statistical energy principle and statistical linear response theory. We illustrate the potential practical efficiency and verify this effective statistical control strategy on the 40D Lorenz 1996 model in forcing regimes with various types of fully turbulent dynamics with nearly one-half of the phase space unstable.

Spiritual and Affective Responses to a Physical Church and Corresponding Virtual Model.

PubMed

Murdoch, Matt; Davies, Jim

2017-11-01

Architectural and psychological theories posit that built environments have the potential to elicit complex psychological responses. However, few researchers have seriously explored this potential. Given the increasing importance and fidelity of virtual worlds, such research should explore whether virtual models of built environments are also capable of eliciting complex psychological responses. The goal of this study was to test these hypotheses, using a church, a corresponding virtual model, and an inclusive measure of state spirituality ("spiritual feelings"). Participants (n = 33) explored a physical church and corresponding virtual model, completing a measure of spiritual feelings after exploring the outside and inside of each version of the church. Using spiritual feelings after exploring the outside of the church as a baseline measure, change in state spirituality was assessed by taking the difference between spiritual feelings after exploring the inside and outside of the church (inside-outside) for both models. Although this change was greater in response to the physical church, there was no significant difference between the two models in eliciting such change in spiritual feelings. Despite the limitations of this exploratory study, these findings indicate that both built environments and corresponding virtual models are capable of evoking complex psychological responses.

Potential Flow Theory and Operation Guide for the Panel Code PMARC. Version 14

NASA Technical Reports Server (NTRS)

Ashby, Dale L.

1999-01-01

The theoretical basis for PMARC, a low-order panel code for modeling complex three-dimensional bodies, in potential flow, is outlined. PMARC can be run on a wide variety of computer platforms, including desktop machines, workstations, and supercomputers. Execution times for PMARC vary tremendously depending on the computer resources used, but typically range from several minutes for simple or moderately complex cases to several hours for very large complex cases. Several of the advanced features currently included in the code, such as internal flow modeling, boundary layer analysis, and time-dependent flow analysis, including problems involving relative motion, are discussed in some detail. The code is written in Fortran77, using adjustable-size arrays so that it can be easily redimensioned to match problem requirements and computer hardware constraints. An overview of the program input is presented. A detailed description of the input parameters is provided in the appendices. PMARC results for several test cases are presented along with analytic or experimental data, where available. The input files for these test cases are given in the appendices. PMARC currently supports plotfile output formats for several commercially available graphics packages. The supported graphics packages are Plot3D, Tecplot, and PmarcViewer.

Quantifying the Adaptive Cycle | Science Inventory | US EPA

EPA Pesticide Factsheets

The adaptive cycle was proposed as a conceptual model to portray patterns of change in complex systems. Despite the model having potential for elucidating change across systems, it has been used mainly as a metaphor, describing system dynamics qualitatively. We use a quantitative approach for testing premises (reorganisation, conservatism, adaptation) in the adaptive cycle, using Baltic Sea phytoplankton communities as an example of such complex system dynamics. Phytoplankton organizes in recurring spring and summer blooms, a well-established paradigm in planktology and succession theory, with characteristic temporal trajectories during blooms that may be consistent with adaptive cycle phases. We used long-term (1994–2011) data and multivariate analysis of community structure to assess key components of the adaptive cycle. Specifically, we tested predictions about: reorganisation: spring and summer blooms comprise distinct community states; conservatism: community trajectories during individual adaptive cycles are conservative; and adaptation: phytoplankton species during blooms change in the long term. All predictions were supported by our analyses. Results suggest that traditional ecological paradigms such as phytoplankton successional models have potential for moving the adaptive cycle from a metaphor to a framework that can improve our understanding how complex systems organize and reorganize following collapse. Quantifying reorganization, conservatism and

Spacecraft charging analysis with the implicit particle-in-cell code iPic3D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deca, J.; Lapenta, G.; Marchand, R.

2013-10-15

We present the first results on the analysis of spacecraft charging with the implicit particle-in-cell code iPic3D, designed for running on massively parallel supercomputers. The numerical algorithm is presented, highlighting the implementation of the electrostatic solver and the immersed boundary algorithm; the latter which creates the possibility to handle complex spacecraft geometries. As a first step in the verification process, a comparison is made between the floating potential obtained with iPic3D and with Orbital Motion Limited theory for a spherical particle in a uniform stationary plasma. Second, the numerical model is verified for a CubeSat benchmark by comparing simulation resultsmore » with those of PTetra for space environment conditions with increasing levels of complexity. In particular, we consider spacecraft charging from plasma particle collection, photoelectron and secondary electron emission. The influence of a background magnetic field on the floating potential profile near the spacecraft is also considered. Although the numerical approaches in iPic3D and PTetra are rather different, good agreement is found between the two models, raising the level of confidence in both codes to predict and evaluate the complex plasma environment around spacecraft.« less

Predator attack rate evolution in space: the role of ecology mediated by complex emergent spatial structure and self-shading.

PubMed

Messinger, Susanna M; Ostling, Annette

2013-11-01

Predation interactions are an important element of ecological communities. Population spatial structure has been shown to influence predator evolution, resulting in the evolution of a reduced predator attack rate; however, the evolutionary role of traits governing predator and prey ecology is unknown. The evolutionary effect of spatial structure on a predator's attack rate has primarily been explored assuming a fixed metapopulation spatial structure, and understood in terms of group selection. But endogenously generated, emergent spatial structure is common in nature. Furthermore, the evolutionary influence of ecological traits may be mediated through the spatial self-structuring process. Drawing from theory on pathogens, the evolutionary effect of emergent spatial structure can be understood in terms of self-shading, where a voracious predator limits its long-term invasion potential by reducing local prey availability. Here we formalize the effects of self-shading for predators using spatial moment equations. Then, through simulations, we show that in a spatial context self-shading leads to relationships between predator-prey ecology and the predator's attack rate that are not expected in a non-spatial context. Some relationships are analogous to relationships already shown for host-pathogen interactions, but others represent new trait dimensions. Finally, since understanding the effects of ecology using existing self-shading theory requires simplifications of the emergent spatial structure that do not apply well here, we also develop metrics describing the complex spatial structure of the predator and prey populations to help us explain the evolutionary effect of predator and prey ecology in the context of self-shading. The identification of these metrics may provide a step towards expansion of the predictive domain of self-shading theory to more complex spatial dynamics. Copyright © 2013 Elsevier Inc. All rights reserved.

Linking Complexity with Cultural Historical Activity Theory

ERIC Educational Resources Information Center

McMurtry, Angus

2006-01-01

This paper explores the similarities and differences between complexity science's and cultural-historical activity theory's understandings of human learning. Notable similarities include their emphasis on the importance of social systems or collectives in understanding human knowledge and practices, as well as their characterization of systems'…

A SPATIALLY EXPLICIT HIERARCHICAL APPROACH TO MODELING COMPLEX ECOLOGICAL SYSTEMS: THEORY AND APPLICATIONS. (R827676)

EPA Science Inventory

Ecological systems are generally considered among the most complex because they are characterized by a large number of diverse components, nonlinear interactions, scale multiplicity, and spatial heterogeneity. Hierarchy theory, as well as empirical evidence, suggests that comp...

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

PubMed

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.

S-Wave Dispersion Relations: Exact Left Hand E-Plane Discontinuity from the Born Series

NASA Technical Reports Server (NTRS)

Bessis, D.; Temkin, A.

1999-01-01

We show, for a superposition of Yukawa potentials, that the left hand cut discontinuity in the complex E plane of the (S-wave) scattering amplitude is given exactly, in an interval depending on n, by the discontinuity of the Born series stopped at order n. This also establishes an inverse and unexpected correspondence of the Born series at positive high energies and negative low energies. We can thus construct a viable dispersion relation (DR) for the partial (S-) wave amplitude. The high numerical precision achievable by the DR is demonstrated for the exponential potential at zero scattering energy. We also briefly discuss the extension of our results to Field Theory.

Interaction between transition metals and phenylalanine: a combined experimental and computational study.

PubMed

Elius Hossain, Md; Mahmudul Hasan, Md; Halim, M E; Ehsan, M Q; Halim, Mohammad A

2015-03-05

Some transition metal complexes of phenylalanine of general formula [M(C9H10NO2)2]; where M=Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) are prepared in aqueous medium and characterized by spectroscopic, thermo-gravimetric (TG) and magnetic susceptibility analysis. Density functional theory (DFT) has been employed calculating the equilibrium geometries and vibrational frequencies of those complexes at B3LYP level of theory using 6-31G(d) and SDD basis sets. In addition, frontier molecular orbital and time-dependent density functional theory (TD-DFT) calculations are performed with CAM-B3LYP/6-31+G(d,p) and B3LYP/SDD level of theories. Thermo-gravimetric analysis confirms the composition of the complexes by comparing the experimental and calculated data for C, H, N and metals. Experimental and computed IR results predict a significant change in vibrational frequencies of metal-phenylalanine complexes compared to free ligand. DFT calculation confirms that Mn, Co, Ni and Cu complexes form square planar structure whereas Zn adopts distorted tetrahedral geometry. The metal-oxygen bonds in the optimized geometry of all complexes are shorter compared to the metal-nitrogen bonds which is consistent with a previous study. Cation-binding energy, enthalpy and Gibbs free energy indicates that these complexes are thermodynamically stable. UV-vis and TD-DFT studies reveal that these complexes demonstrate representative metal-to-ligand charge transfer (MLCT) and d-d transitions bands. TG analysis and IR spectra of the metal complexes strongly support the absence of water in crystallization. Magnetic susceptibility data of the complexes exhibits that all except Zn(II) complex are high spin paramagnetic. Copyright © 2014 Elsevier B.V. All rights reserved.

Multiscale Experimental and Theoretical Investigations of Spin Crossover FeII Complexes: Examples of [Fe(phen)2(NCS)2] and [Fe(PM-BiA)2(NCS)2

PubMed Central

Matar, Samir F.; Guionneau, Philippe; Chastanet, Guillaume

2015-01-01

For spin crossover (SCO) complexes, computation results are reported and confirmed with experiments at multiscale levels of the isolated molecule and extended solid on the one hand and theory on the other hand. The SCO phenomenon which characterizes organometallics based on divalent iron in an octahedral FeN6-like environment with high spin (HS) and low spin (LS) states involves the LS/HS switching at the cost of small energies provided by temperature, pressure or light, the latter connected with Light-Induced Excited Spin-State Trapping (LIESST) process. Characteristic infra red (IR) and Raman vibration frequencies are computed within density functional theory (DFT) framework. In [Fe(phen)2(NCS)2] a connection of selected frequencies is established with an ultra-fast light-induced LS → HS photoswitching mechanism. In the extended solid, density of state DOS and electron localization function (ELF) are established for both LS and HS forms, leading to characterizion of the compound as an insulator in both spin states with larger gaps for LS configuration, while keeping molecular features in the solid. In [Fe(PM-BiA)2(NCS)2], by combining DFT and classical molecular dynamics, the properties and the domains of existence of the different phases are obtained by expressing the potential energy surfaces in a short range potential for Fe–N interactions. Applying such Fe–N potentials inserted in a classical force field and carrying out molecular dynamics (MD) in so-called “semi-classical MD” calculations, lead to the relative energies of HS/LS configurations of the crystal and to the assessment of the experimental (P, T) phase diagram. PMID:25686037

When is a cell not a cell? A theory relating coenocytic structure to the unusual electrophysiology of Ventricaria ventricosa (Valonia ventricosa).

PubMed

Shepherd, V A; Beilby, M J; Bisson, M A

2004-06-01

Ventricaria ventricosa and its relatives have intrigued cell biologists and electrophysiologists for over a hundred years. Historically, electrophysiologists have regarded V. ventricosa as a large single plant cell with unusual characteristics including a small and positive vacuole-to-outside membrane potential difference. However, V. ventricosa has a coenocytic construction, with an alveolate cytoplasm interpenetrated by a complex vacuole containing sulphated polysaccharides. We present a theory relating the coenocytic structure to the unusual electrophysiology of V. ventricosa. The alveolate cytoplasm of V. ventricosa consists of a collective of uninucleate cytoplasmic domains interconnected by fine cytoplasmic strands containing microtubules. The cytoplasm is capable of disassociating into single cytoplasmic domains or aggregations of domains that can regenerate new coenocytes. The cytoplasmic domains are enclosed by outer (apical) and inner (basolateral) faces of a communal membrane with polarised K(+)-transporting functions, stabilised by microtubules and resembling a tissue such as a polarised epithelium. There is evidence for membrane trafficking through endocytosis and exocytosis and so "plasmalemma" and "tonoplast" do not have fixed identities. Intra- and extracellular polysaccharide mucilage has effects on electrophysiology through reducing the activity of water and through ion exchange. The vacuole-to-outside potential difference, at which the cell membrane conductance is maximal, reverses its sign from positive under hypertonic conditions to negative under hypotonic conditions. The marked mirror symmetry of the characteristics of current as a function of voltage and conductance as a function of voltage is interpreted as a feature of the communal membrane with polarised K(+) transport. The complex inhomogeneous structure of the cytoplasm places in doubt previous measurements of cytoplasm-to-outside potential difference.

Molecular modeling, dynamics studies and density functional theory approaches to identify potential inhibitors of SIRT4 protein from Homo sapiens : a novel target for the treatment of type 2 diabetes.

PubMed

Choubey, Sanjay K; Prabhu, Dhamodharan; Nachiappan, Mutharasappan; Biswal, Jayshree; Jeyakanthan, Jeyaraman

2017-11-01

Type 2 diabetes is one of the biggest health challenges in the world and WHO projects it to be the 7th leading cause of death in 2030. It is a chronic condition affecting the way our body metabolizes sugar. Insulin resistance is high risk factor marked by expression of Lipoprotein Lipases and Peroxisome Proliferator-Activated Receptor that predisposes to type 2 diabetes. AMP-dependent protein kinase in AMPK signaling pathway is a central sensor of energy status. Deregulation of AMPK signaling leads to inflammation, oxidative stress, and deactivation of autophagy which are implicated in pathogenesis of insulin resistance. SIRT4 protein deactivates AMPK as well as directly inhibits insulin secretion. SIRT4 overexpression leads to dyslipidimeia, decreased fatty acid oxidation, and lipogenesis which are the characteristic features of insulin resistance promoting type 2 diabetes. This makes SIRT4 a novel therapeutic target to control type 2 diabetes. Virtual screening and molecular docking studies were performed to obtain potential ligands. To further optimize the geometry of protein-ligand complexes Quantum Polarized Ligand Docking was performed. Binding Free Energy was calculated for the top three ligand molecules. In view of exploring the stereoelectronic features of the ligand, density functional theory approach was implemented at B3LYP/6-31G* level. 30 ns MD simulation studies of the protein-ligand complexes were done. The present research work proposes ZINC12421989 as potential inhibitor of SIRT4 with docking score (-7.54 kcal/mol), docking energy (-51.34 kcal/mol), binding free energy (-70.21 kcal/mol), and comparatively low energy gap (-0.1786 eV) for HOMO and LUMO indicating reactivity of the lead molecule.

Bayesian inference and decision theory - A framework for decision making in natural resource management

USGS Publications Warehouse

Dorazio, R.M.; Johnson, F.A.

2003-01-01

Bayesian inference and decision theory may be used in the solution of relatively complex problems of natural resource management, owing to recent advances in statistical theory and computing. In particular, Markov chain Monte Carlo algorithms provide a computational framework for fitting models of adequate complexity and for evaluating the expected consequences of alternative management actions. We illustrate these features using an example based on management of waterfowl habitat.

Positive deviance: an elegant solution to a complex problem.

PubMed

Lindberg, Curt; Clancy, Thomas R

2010-04-01

As systems evolve over time, their natural tendency is to become increasingly more complex. Studies in the field of complex systems have generated new perspectives on management in social organizations such as hospitals. Much of this research appears as a natural extension of the cross-disciplinary field of systems theory. This is the 13th in a series of articles applying complex systems science to the traditional management concepts of planning, organizing, directing, coordinating, and controlling. This article provides one example of how concepts taken from complex systems theory can be applied to real-world problems facing nurses today.

Complexity leadership: a healthcare imperative.

PubMed

Weberg, Dan

2012-01-01

The healthcare system is plagued with increasing cost and poor quality outcomes. A major contributing factor for these issues is that outdated leadership practices, such as leader-centricity, linear thinking, and poor readiness for innovation, are being used in healthcare organizations. Complexity leadership theory provides a new framework with which healthcare leaders may practice leadership. Complexity leadership theory conceptualizes leadership as a continual process that stems from collaboration, complex systems thinking, and innovation mindsets. Compared to transactional and transformational leadership concepts, complexity leadership practices hold promise to improve cost and quality in health care. © 2012 Wiley Periodicals, Inc.

Complex Intelligent Systems: Juxtaposition of Foundational Notions and a Research Agenda

NASA Astrophysics Data System (ADS)

Gelepithis, Petros A.

2001-11-01

The cardinality of the class, C , of complex intelligent systems, i.e., systems of intelligent systems and their resources, is steadily increasing. Such an increase, whether designed, sometimes changes significantly and fundamentally, the structure of C . Recently,the study of members of C and its structure comes under a variety of multidisciplinary headings the most prominent of which include General Systems Theory, Complexity Science, Artificial Life, and Cybernetics. Their common characteristic is the quest for a unified theory of a certain class of systems like a living system or an organisation. So far, the only candidate for a general theory of intelligent systems is Newell's Soar. To my knowledge there is presently no candidate theory of C except Newell's claimed extensibility of Soar. This paper juxtaposes the elements of Newell's conceptual basis with those of an alternative conceptual framework based on the thesis that communication and understanding are the primary processes shaping the structure of C and its members. It is patently obvious that a research agenda for the study of C can be extremely varied and long. The third section of this paper presents a highly selective research agenda that aims to provoke discussion among complexity theory scientists.

Characterization of Combustion Dynamics, Detection, and Prevention of an Unstable Combustion State Based on a Complex-Network Theory

NASA Astrophysics Data System (ADS)

Gotoda, Hiroshi; Kinugawa, Hikaru; Tsujimoto, Ryosuke; Domen, Shohei; Okuno, Yuta

2017-04-01

Complex-network theory has attracted considerable attention for nearly a decade, and it enables us to encompass our understanding of nonlinear dynamics in complex systems in a wide range of fields, including applied physics and mechanical, chemical, and electrical engineering. We conduct an experimental study using a pragmatic online detection methodology based on complex-network theory to prevent a limiting unstable state such as blowout in a confined turbulent combustion system. This study introduces a modified version of the natural visibility algorithm based on the idea of a visibility limit to serve as a pragmatic online detector. The average degree of the modified version of the natural visibility graph allows us to detect the onset of blowout, resulting in online prevention.

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

NASA Astrophysics Data System (ADS)

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.

The role of metals and dithiolate ligands on structural, electronic and optical properties of [M(bipyridine)(dithiolate)] complexes: A theoretical study

NASA Astrophysics Data System (ADS)

Samiee, Sepideh; Taghvaeian, Samira

2018-06-01

A series of [M(diimine)(dithiolate)] complexes of general formula [M(bpy)(dithiolate)] {bpy = 2,2‧-bipyridine;dithiolate = 1,2-benzenedithiolate (bdt2-), 3,4-toluenedithiolate (tdt2-) and 4-cyanobenzene-1,2-dithiolate (cbdt2-); M = Ni(II), Pd(II) and Pt(II)} have been studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The geometries, stabilities, electronic structures, optical absorption spectra in different phases as well as thermodynamic parameters are explored. The changes of metal ion center and dithiolate ligands on some molecular properties are also discussed. These calculated results are in good agreement with the experimental data. The bonding analyses show that the Msbnd S bond is covalent so that always polarized towards sulfur atom, whereas the Msbnd N bond exhibits a considerable amount of electrostatic interaction. Detailed NBO analysis indicates that these complexes can be easily oxidized than reduced, and acts as the reducing agent. The HOMO-LUMO energy gaps of all complexes under study are founded about 2 eV and the strong absorption from 400 to 700 nm which match with the solar spectra very well. Besides, the simulated absorption spectra are in accordance with the trends of energy gaps. Comparison of the absorption spectra in dichloromethane solution with those in gas phase show that the solvatochromic effect. The order of magnitude for light harvesting efficiencies (LHE) of all complexes is Pt > Pd > Ni and cbdt2- > bdt2- > tdt2-. Our results confirm the effect and role of metals and dithiolate ligands on enhancing the optical properties of these complexes. Thus, the result of this work can serve as a rational tool for the design and synthesis of diimine-dithiolate complexes and broadens the scope for further investigations into potential dyes for use in the field of dye-sensitized solar cells (DSSC).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishra, P.; Purdue University, West Lafayette, Indiana 47907; Verma, K.

Borazine is isoelectronic with benzene and is popularly referred to as inorganic benzene. The study of non-covalent interactions with borazine and comparison with its organic counterpart promises to show interesting similarities and differences. The motivation of the present study of the borazine-water interaction, for the first time, stems from such interesting possibilities. Hydrogen-bonded complexes of borazine and water were studied using matrix isolation infrared spectroscopy and quantum chemical calculations. Computations were performed at M06-2X and MP2 levels of theory using 6-311++G(d,p) and aug-cc-pVDZ basis sets. At both the levels of theory, the complex involving an N–H⋯O interaction, where the N–Hmore » of borazine serves as the proton donor to the oxygen of water was found to be the global minimum, in contrast to the benzene-water system, which showed an H–π interaction. The experimentally observed infrared spectra of the complexes corroborated well with our computations for the complex corresponding to the global minimum. In addition to the global minimum, our computations also located two local minima on the borazine-water potential energy surface. Of the two local minima, one corresponded to a structure where the water was the proton donor to the nitrogen of borazine, approaching the borazine ring from above the plane of the ring; a structure that resembled the global minimum in the benzene-water H–π complex. The second local minimum corresponded to an interaction of the oxygen of water with the boron of borazine, which can be termed as the boron bond. Clearly the borazine-water system presents a richer landscape than the benzene-water system.« less

Examining the potential contribution of social theory to developing and supporting Australian Indigenous-mainstream health service partnerships.

PubMed

Haynes, Emma; Taylor, Kate P; Durey, Angela; Bessarab, Dawn; Thompson, Sandra C

2014-09-20

The substantial gap in life expectancy between Indigenous and non-Indigenous Australians has been slow to improve, despite increased dedicated funding. Partnerships between Australian Indigenous and mainstream Western biomedical organisations are recognised as crucial to improved Indigenous health outcomes. However, these partnerships often experience challenges, particularly in the context of Australia's race and political relations. We examined the relevant literature in order to identify the potential role for social theory and theoretical models in developing and maintaining intercultural partnerships. Having identified relevant theoretical models, terms and possible key words, a range of databases were searched and relevant articles selected for inclusion. An integrative approach brought together theoretical models and practical considerations about working in partnership, to inform our analysis of the literature. Considering partnerships between Australian Indigenous and mainstream health organisations as 'bi-cultural' is simplistic: rather they are culturally diverse across social and professional levels. As such, partnerships between Australian Indigenous and mainstream health organisations may be better conceptualised as 'intercultural', operating across diverse and shifting cultural frames of reference. Theories identified by this review as useful to guide partnerships include power relations, reflexivity and dialogue, borders and strangeness and the intercultural or third space. This paper examines how these theoretical approaches can develop understanding and improve intercultural engagement between mainstream and Australian Indigenous partners in healthcare. Rather than viewing partnerships merely as arrangements between disembodied entities, sometimes contractual in nature, they are better seen as activities between people and organisations and essentially dependent on relationships, occurring in an intercultural space that is complex, dynamic and subject to changes in power relations. Theoretical models aiming to understand and improve partnerships indicate the complexity of building and maintaining such partnerships and stress the importance of understanding factors that can strengthen or derail their effectiveness. While the theories presented here are by no means exhaustive, they nonetheless provide a series of entry points through which to engage with the issue and expand the discourse. This approach allows the transformative nature of Australian Indigenous-mainstream 'culture' to be explored and understood in its lived expression; rather than relegated to prescriptive categories.

The future (and past) of quantum theory after the Higgs boson: a quantum-informational viewpoint.

PubMed

Plotnitsky, Arkady

2016-05-28

Taking as its point of departure the discovery of the Higgs boson, this article considers quantum theory, including quantum field theory, which predicted the Higgs boson, through the combined perspective of quantum information theory and the idea of technology, while also adopting anon-realistinterpretation, in 'the spirit of Copenhagen', of quantum theory and quantum phenomena themselves. The article argues that the 'events' in question in fundamental physics, such as the discovery of the Higgs boson (a particularly complex and dramatic, but not essentially different, case), are made possible by the joint workings of three technologies: experimental technology, mathematical technology and, more recently, digital computer technology. The article will consider the role of and the relationships among these technologies, focusing on experimental and mathematical technologies, in quantum mechanics (QM), quantum field theory (QFT) and finite-dimensional quantum theory, with which quantum information theory has been primarily concerned thus far. It will do so, in part, by reassessing the history of quantum theory, beginning with Heisenberg's discovery of QM, in quantum-informational and technological terms. This history, the article argues, is defined by the discoveries of increasingly complex configurations of observed phenomena and the emergence of the increasingly complex mathematical formalism accounting for these phenomena, culminating in the standard model of elementary-particle physics, defining the current state of QFT. © 2016 The Author(s).

Technology transfer from the science of medicine to the real world: the potential role played by artificial adaptive systems.

PubMed

Grossi, Enzo

2007-01-01

The author describes a refiguration of medical thought that originates from nonlinear dynamics and chaos theory. The coupling of computer science and these new theoretical bases coming from complex systems mathematics allows the creation of "intelligent" agents capable of adapting themselves dynamically to problems of high complexity: the artificial neural networks (ANNs). ANNs are able to reproduce the dynamic interaction of multiple factors simultaneously, allowing the study of complexity; they can also draw conclusions on an individual basis and not as average trends. These tools can allow a more efficient technology transfer from the science of medicine to the real world, overcoming many obstacles responsible for the present translational failure. They also contribute to a new holistic vision of the human subject person, contrasting the statistical reductionism that tends to squeeze or even delete the single subject, sacrificing him to his group of belongingness. A remarkable contribution to this individual approach comes from fuzzy logic, according to which there are no sharp limits between opposite things, such as wealth and disease. This approach allows one to partially escape from the probability theory trap in situations where it is fundamental to express a judgement based on a single case and favor a novel humanism directed to the management of the patient as an individual subject person.

Relations between nonlinear Riccati equations and other equations in fundamental physics

NASA Astrophysics Data System (ADS)

Schuch, Dieter

2014-10-01

Many phenomena in the observable macroscopic world obey nonlinear evolution equations while the microscopic world is governed by quantum mechanics, a fundamental theory that is supposedly linear. In order to combine these two worlds in a common formalism, at least one of them must sacrifice one of its dogmas. Linearizing nonlinear dynamics would destroy the fundamental property of this theory, however, it can be shown that quantum mechanics can be reformulated in terms of nonlinear Riccati equations. In a first step, it will be shown that the information about the dynamics of quantum systems with analytical solutions can not only be obtainable from the time-dependent Schrödinger equation but equally-well from a complex Riccati equation. Comparison with supersymmetric quantum mechanics shows that even additional information can be obtained from the nonlinear formulation. Furthermore, the time-independent Schrödinger equation can also be rewritten as a complex Riccati equation for any potential. Extension of the Riccati formulation to include irreversible dissipative effects is straightforward. Via (real and complex) Riccati equations, other fields of physics can also be treated within the same formalism, e.g., statistical thermodynamics, nonlinear dynamical systems like those obeying a logistic equation as well as wave equations in classical optics, Bose- Einstein condensates and cosmological models. Finally, the link to abstract "quantizations" such as the Pythagorean triples and Riccati equations connected with trigonometric and hyperbolic functions will be shown.

Theoretical study on the antitumor properties of Ru(II) complexes containing 2-pyridyl, 2-pyridine-4-carboxylic acid ligands

NASA Astrophysics Data System (ADS)

Erkan kariper, Sultan; Sayin, Koray; Karakaş, Duran

2017-12-01

[Ru(bipy)2(CppH)]2+(1), [Ru(bipy)2(Cpp-NH-Hex-COOH)]2+(2), [Ru(dppz)2(CppH)]2+(3) and [Ru(dppz)2(Cpp-NH-Hex-COOH)]2+(4) were calculated by Hartree-Fock (HF), Density Functional Theory (DFT) hybrid B3LYP and Moller-Plesset Perturbation (MPn n = 2,3) theory method and CEP-4G, CEP-31G, CEP-121G, LANL2DZ, LANL2MB, SDD basic sets and a mixed basic set with the keyword GEN in gas phase and water. Structure parameters obtained from optimized structures were compared with experimental parameters. M062X/(6-31G(d))(CEP-4G) level was taken into account for the most appropriate calculation level. IR, UV-VIS and NMR spectrums were examined for structural characterization. The optimal structure was identified via structure parameters, IR, UV-VIS and NMR spectrums. For the most compatible structure, the highest molecular orbital energy (EHOMO) which one of the most effective chemical determiners on the antitumor activity of the complexes, the lowest molecular orbital energy (ELUMO), LUMO-HOMO energy gap, hardness (η), softness (σ), electronegativity (χ), chemical potential (μ), electrophilicity index (ω), molar volume (V), dipole moment (DM), total negative charge (TNC), enthalpy (H), entropy (S) and total energy (E) were calculated. The causes of anticancer activity of the complexes have been studied.

TOWARD A THEORY OF SUSTAINABLE SYSTEMS

EPA Science Inventory

While there is tremendous interest in sustainability, a fundamental theory of sustainability does not exist. We present our efforts at constructing such a theory using Physics, Information Theory, Economics and Ecology. We discuss the state of complex sustainable systems that i...

Coulomb branches with complex singularities

NASA Astrophysics Data System (ADS)

Argyres, Philip C.; Martone, Mario

2018-06-01

We construct 4d superconformal field theories (SCFTs) whose Coulomb branches have singular complex structures. This implies, in particular, that their Coulomb branch coordinate rings are not freely generated. Our construction also gives examples of distinct SCFTs which have identical moduli space (Coulomb, Higgs, and mixed branch) geometries. These SCFTs thus provide an interesting arena in which to test the relationship between moduli space geometries and conformal field theory data. We construct these SCFTs by gauging certain discrete global symmetries of N = 4 superYang-Mills (sYM) theories. In the simplest cases, these discrete symmetries are outer automorphisms of the sYM gauge group, and so these theories have lagrangian descriptions as N = 4 sYM theories with disconnected gauge groups.

Complex adaptive systems: A new approach for understanding health practices.

PubMed

Gomersall, Tim

2018-06-22

This article explores the potential of complex adaptive systems theory to inform behaviour change research. A complex adaptive system describes a collection of heterogeneous agents interacting within a particular context, adapting to each other's actions. In practical terms, this implies that behaviour change is 1) socially and culturally situated; 2) highly sensitive to small baseline differences in individuals, groups, and intervention components; and 3) determined by multiple components interacting "chaotically". Two approaches to studying complex adaptive systems are briefly reviewed. Agent-based modelling is a computer simulation technique that allows researchers to investigate "what if" questions in a virtual environment. Applied qualitative research techniques, on the other hand, offer a way to examine what happens when an intervention is pursued in real-time, and to identify the sorts of rules and assumptions governing social action. Although these represent very different approaches to complexity, there may be scope for mixing these methods - for example, by grounding models in insights derived from qualitative fieldwork. Finally, I will argue that the concept of complex adaptive systems offers one opportunity to gain a deepened understanding of health-related practices, and to examine the social psychological processes that produce health-promoting or damaging actions.

Deconstructing zero: resurgence, supersymmetry and complex saddles

DOE PAGES

Dunne, Gerald V.; Ünsal, Mithat

2016-12-01

We explain how a vanishing, or truncated, perturbative expansion, such as often arises in semi-classically tractable supersymmetric theories, can nevertheless be related to fluctuations about non-perturbative sectors via resurgence. We also demonstrate that, in the same class of theories, the vanishing of the ground state energy (unbroken supersymmetry) can be attributed to the cancellation between a real saddle and a complex saddle (with hidden topological angle π), and positivity of the ground state energy (broken supersymmetry) can be interpreted as the dominance of complex saddles. In either case, despite the fact that the ground state energy is zero to allmore » orders in perturbation theory, all orders of fluctuations around non-perturbative saddles are encoded in the perturbative E (N, g). Finally, we illustrate these ideas with examples from supersymmetric quantum mechanics and quantum field theory.« less

Linearized propulsion theory of flapping airfoils revisited

NASA Astrophysics Data System (ADS)

Fernandez-Feria, Ramon

2016-11-01

A vortical impulse theory is used to compute the thrust of a plunging and pitching airfoil in forward flight within the framework of linear potential flow theory. The result is significantly different from the classical one of Garrick that considered the leading-edge suction and the projection in the flight direction of the pressure force. By taking into account the complete vorticity distribution on the airfoil and the wake the mean thrust coefficient contains a new term that generalizes the leading-edge suction term and depends on Theodorsen function C (k) and on a new complex function C1 (k) of the reduced frequency k. The main qualitative difference with Garrick's theory is that the propulsive efficiency tends to zero as the reduced frequency increases to infinity (as 1 / k), in contrast to Garrick's efficiency that tends to a constant (1 / 2). Consequently, for pure pitching and combined pitching and plunging motions, the maximum of the propulsive efficiency is not reached as k -> ∞ like in Garrick's theory, but at a finite value of the reduced frequency that depends on the remaining non-dimensional parameters. The present analytical results are in good agreement with experimental data and numerical results for small amplitude oscillations. Supported by the Ministerio de Economia y Competitividad of Spain Grant No. DPI2013-40479-P.

Self-Consistency of the Theory of Elementary Stage Rates of Reversible Processes and the Equilibrium Distribution of Reaction Mixture Components

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2018-06-01

An analysis is presented of one of the key concepts of physical chemistry of condensed phases: the theory self-consistency in describing the rates of elementary stages of reversible processes and the equilibrium distribution of components in a reaction mixture. It posits that by equating the rates of forward and backward reactions, we must obtain the same equation for the equilibrium distribution of reaction mixture components, which follows directly from deducing the equation in equilibrium theory. Ideal reaction systems always have this property, since the theory is of a one-particle character. Problems arise in considering interparticle interactions responsible for the nonideal behavior of real systems. The Eyring and Temkin approaches to describing nonideal reaction systems are compared. Conditions for the self-consistency of the theory for mono- and bimolecular processes in different types of interparticle potentials, the degree of deviation from the equilibrium state, allowing for the internal motions of molecules in condensed phases, and the electronic polarization of the reagent environment are considered within the lattice gas model. The inapplicability of the concept of an activated complex coefficient for reaching self-consistency is demonstrated. It is also shown that one-particle approximations for considering intermolecular interactions do not provide a theory of self-consistency for condensed phases. We must at a minimum consider short-range order correlations.

Comparison of the Melting Temperatures of Classical and Quantum Water Potential Models

NASA Astrophysics Data System (ADS)

Du, Sen; Yoo, Soohaeng; Li, Jinjin

2017-08-01

As theoretical approaches and technical methods improve over time, the field of computer simulations for water has greatly progressed. Water potential models become much more complex when additional interactions and advanced theories are considered. Macroscopic properties of water predicted by computer simulations using water potential models are expected to be consistent with experimental outcomes. As such, discrepancies between computer simulations and experiments could be a criterion to comment on the performances of various water potential models. Notably, water can occur not only as liquid phases but also as solid and vapor phases. Therefore, the melting temperature related to the solid and liquid phase equilibrium is an effective parameter to judge the performances of different water potential models. As a mini review, our purpose is to introduce some water models developed in recent years and the melting temperatures obtained through simulations with such models. Moreover, some explanations referred to in the literature are described for the additional evaluation of the water potential models.

Quantum Linguistics: A Response to David Mallows.

ERIC Educational Resources Information Center

Hill, Kent A.

2003-01-01

Responds to an earlier article that illustrated how metaphorically applying chaos and complexity theory to language teaching, second language acquisition, and the observed lesson can alter perspectives about how these things are viewed. Suggests that chaos and complexity theory could also help see the following areas in a new light: syllabus…

Classification Consistency and Accuracy for Complex Assessments Using Item Response Theory

ERIC Educational Resources Information Center

Lee, Won-Chan

2010-01-01

In this article, procedures are described for estimating single-administration classification consistency and accuracy indices for complex assessments using item response theory (IRT). This IRT approach was applied to real test data comprising dichotomous and polytomous items. Several different IRT model combinations were considered. Comparisons…

A Dynamic Ensemble for Second Language Research: Putting Complexity Theory into Practice

ERIC Educational Resources Information Center

Hiver, Phil; Al-Hoorie, Ali H.

2016-01-01

In this article, we introduce a template of methodological considerations, termed "the dynamic ensemble," for scholars doing or evaluating empirical second language development (SLD) research within a complexity/dynamic systems theory (CDST) framework. Given that CDST principles have yielded significant insight into SLD and have become…

Play: The Reversal Theory Perspective.

ERIC Educational Resources Information Center

Kerr, J. H.

The intention of this theoretical paper is to present a reversal theory interpretation of play phenomena. Reversal theory, a developing theory in psychology, concerns the complex relationship between experience and motivation. One of the central charactieristics of the theory is that it attempts to understand why so much of human behavior is…

Information-theoretic metamodel of organizational evolution

NASA Astrophysics Data System (ADS)

Sepulveda, Alfredo

2011-12-01

Social organizations are abstractly modeled by holarchies---self-similar connected networks---and intelligent complex adaptive multiagent systems---large networks of autonomous reasoning agents interacting via scaled processes. However, little is known of how information shapes evolution in such organizations, a gap that can lead to misleading analytics. The research problem addressed in this study was the ineffective manner in which classical model-predict-control methods used in business analytics attempt to define organization evolution. The purpose of the study was to construct an effective metamodel for organization evolution based on a proposed complex adaptive structure---the info-holarchy. Theoretical foundations of this study were holarchies, complex adaptive systems, evolutionary theory, and quantum mechanics, among other recently developed physical and information theories. Research questions addressed how information evolution patterns gleamed from the study's inductive metamodel more aptly explained volatility in organization. In this study, a hybrid grounded theory based on abstract inductive extensions of information theories was utilized as the research methodology. An overarching heuristic metamodel was framed from the theoretical analysis of the properties of these extension theories and applied to business, neural, and computational entities. This metamodel resulted in the synthesis of a metaphor for, and generalization of organization evolution, serving as the recommended and appropriate analytical tool to view business dynamics for future applications. This study may manifest positive social change through a fundamental understanding of complexity in business from general information theories, resulting in more effective management.

Modeling relations in nature and eco-informatics: a practical application of rosennean complexity.

PubMed

Kineman, John J

2007-10-01

The purpose of eco-informatics is to communicate critical information about organisms and ecosystems. To accomplish this, it must reflect the complexity of natural systems. Present information systems are designed around mechanistic concepts that do not capture complexity. Robert Rosen's relational theory offers a way of representing complexity in terms of information entailments that are part of an ontologically implicit 'modeling relation'. This relation has corresponding epistemological components that can be captured empirically, the components being structure (associated with model encoding) and function (associated with model decoding). Relational complexity, thus, provides a long-awaited theoretical underpinning for these concepts that ecology has found indispensable. Structural information pertains to the material organization of a system, which can be represented by data. Functional information specifies potential change, which can be inferred from experiment and represented as models or descriptions of state transformations. Contextual dependency (of structure or function) implies meaning. Biological functions imply internalized or system-dependent laws. Complexity can be represented epistemologically by relating structure and function in two different ways. One expresses the phenomenal relation that exists in any present or past instance, and the other draws the ontology of a system into the empirical world in terms of multiple potentials subject to natural forms of selection and optimality. These act as system attractors. Implementing these components and their theoretical relations in an informatics system will provide more-complete ecological informatics than is possible from a strictly mechanistic point of view. This approach will enable many new possibilities for supporting science and decision making.

Zero-range effective field theory for resonant wino dark matter. Part III. Annihilation effects

NASA Astrophysics Data System (ADS)

Braaten, Eric; Johnson, Evan; Zhang, Hong

2018-05-01

Near a critical value of the wino mass where there is a zero-energy S-wave resonance at the neutral-wino-pair threshold, low-energy winos can be described by a zero-range effective field theory (ZREFT) in which the winos interact nonperturbatively through a contact interaction and through Coulomb interactions. The effects of wino-pair annihilation into electroweak gauge bosons are taken into account through the analytic continuation of the real parameters for the contact interaction to complex values. The parameters of ZREFT can be determined by matching wino-wino scattering amplitudes calculated by solving the Schrödinger equation for winos interacting through a real potential due to the exchange of electroweak gauge bosons and an imaginary potential due to wino-pair annihilation into electroweak gauge bosons. ZREFT at leading order gives an accurate analytic description of low-energy wino-wino scattering, inclusive wino-pair annihilation, and a wino-pair bound state. ZREFT can also be applied to partial annihilation rates, such as the Sommerfeld enhancement of the annihilation rate of wino pairs into monochromatic photons.

A comparative study of the hydrogen-bonding patterns and prototropism in solid 2-thiocytosine (potential antileukemic agent) and cytosine, as studied by 1H-14N NQDR and QTAIM/ DFT.

PubMed

Latosińska, Jolanta N; Seliger, Janez; Zagar, Veselko; Burchardt, Dorota V

2012-01-01

A potential antileukemic and anticancer agent, 2-thiocytosine (2-TC), has been studied experimentally in the solid state by (1)H-(14)N NMR-NQR double resonance (NQDR) and theoretically by the quantum theory of atoms in molecules (QTAIM)/density functional theory (DFT). Eighteen resonance frequencies on (14)N were detected at 180 K and assigned to particular nitrogen sites (-NH(2), -N=, and -NH-) in 2-thiocytosine. Factors such as the nonequivalence of molecules (connected to the duplication of sites) and possible prototropic tautomerism (capable of modifying the type of site due to proton transfer) were taken into account during frequency assignment. The result of replacing oxygen with sulfur, which leads to changes in the intermolecular interaction pattern and molecular aggregation, is discussed. This study demonstrates the advantages of combining NQDR and DFT to extract detailed information on the H-bonding properties of crystals with complex H-bonding networks. Solid-state properties were found to have a profound impact on the stabilities and reactivities of both compounds.

The role of boron nitride nanotube as a new chemical sensor and potential reservoir for hydrogen halides environmental pollutants

NASA Astrophysics Data System (ADS)

Yoosefian, Mehdi; Etminan, Nazanin; Moghani, Maryam Zeraati; Mirzaei, Samaneh; Abbasi, Shima

2016-10-01

Density functional theory (DFT) studies on the interaction of hydrogen halides (HX) environmental pollutants and the boron nitride nanotubes (BNNTs) have been reported. To exploit the possibility of BNNTs as gas sensors, the adsorption of hydrogen fluoride (HF), hydrogen chloride (HCl) and hydrogen bromide (HBr) on the side wall of armchair (5,5) boron nitride nanotubes have been investigated. B3LYP/6-31G (d) level were used to analyze the structural and electronic properties of investigate sensor. The adsorption process were interpreted by highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO), quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) and molecular electrostatic potential (MEP) analysis. Topological parameters of bond critical points have been used to calculate as measure of hydrogen bond (HB) strength. Stronger binding energy, larger charge transfer and charge density illustrate that HF gas possesses chemisorbed adsorption process. The obtained results also show the strongest HB in HF/BNNT complex. We expect that results could provide helpful information for the design of new BNNTs based sensing devices.

TOWARD A THEORY OF SUSTAINABLE SYSTEMS

EPA Science Inventory

While there is tremendous interest in the topic of sustainability, a fundamental theory of sustainability does not exist. We present our efforts at constructing such a theory starting with Information Theory and ecological models. We discuss the state of complex sustainable syste...

Generation of membrane potential beyond the conceptual range of Donnan theory and Goldman-Hodgkin-Katz equation.

PubMed

Tamagawa, Hirohisa; Ikeda, Kota

2017-09-01

Donnan theory and Goldman-Hodgkin-Katz equation (GHK eq.) state that the nonzero membrane potential is generated by the asymmetric ion distribution between two solutions separated by a semipermeable membrane and/or by the continuous ion transport across the semipermeable membrane. However, there have been a number of reports of the membrane potential generation behaviors in conflict with those theories. The authors of this paper performed the experimental and theoretical investigation of membrane potential and found that (1) Donnan theory is valid only when the macroscopic electroneutrality is sufficed and (2) Potential behavior across a certain type of membrane appears to be inexplicable on the concept of GHK eq. Consequently, the authors derived a conclusion that the existing theories have some limitations for predicting the membrane potential behavior and we need to find a theory to overcome those limitations. The authors suggest that the ion adsorption theory named Ling's adsorption theory, which attributes the membrane potential generation to the mobile ion adsorption onto the adsorption sites, could overcome those problems.

Insect societies as divided organisms: The complexities of purpose and cross-purpose

PubMed Central

Strassmann, Joan E.; Queller, David C.

2007-01-01

Individual organisms are complex in a special way. The organization and function of their parts seem directed toward a purpose: the survival and reproduction of that individual. Groups of organisms are different. They may also be complex, but that is usually because their parts, the individual organisms, are working at cross-purposes. The most obvious exception to this rule is the social insects. Here, the individuals cooperate in complex ways toward the common goal of the success of the colony, even if it means that most of them do not reproduce. Kin selection theory explains how this can evolve. Nonreproductive individuals help in the reproduction of their kin, who share and transmit their genes. Such help is most favored when individuals can give more to their kin than they give up by not reproducing directly. For example, they can remain at their natal site and help defend a valuable resource (“fortress defenders”), or they can ensure that at least one adult survives to care for helpless young (“life insurers”). Although kin selection explains the extensive cooperation and common purpose of social insect colonies, it also predicts a certain amount of cross-purpose and conflict behavior. Kin selection has predicted how workers and queens disagree over sex ratios, how potential queens struggle to be the colony's head, how workers try to produce sons, and how other workers often prevent them. Kin selection analysis of cooperation and conflict in social insects is one of the outstanding achievements of evolutionary theory. PMID:17494750

A Systems-Based Conceptual Framework for Assessing the Determinants of a Social License to Operate in the Mining Industry

NASA Astrophysics Data System (ADS)

Prno, Jason; Slocombe, D. Scott

2014-03-01

The concept of a "social license to operate" (SLO) was coined in the 1990s and gained popularity as one way in which "social" considerations can be addressed in mineral development decision making. The need for a SLO implies that developers require the widespread approval of local community members for their projects to avoid exposure to potentially costly conflict and business risks. Only a limited amount of scholarship exists on the topic, and there is a need for research that specifically addresses the complex and changeable nature of SLO outcomes. In response to these challenges, this paper advances a novel, systems-based conceptual framework for assessing SLO determinants and outcomes in the mining industry. Two strands of systems theory are specifically highlighted—complex adaptive systems and resilience—and the roles of context, key system variables, emergence, change, uncertainty, feedbacks, cross-scale effects, multiple stable states, thresholds, and resilience are discussed. The framework was developed from the results of a multi-year research project which involved international mining case study investigations, a comprehensive literature review, and interviews conducted with mining stakeholders and observers. The framework can help guide SLO analysis and management efforts, by encouraging users to account for important contextual and complexity-oriented elements present in SLO settings. We apply the framework to a case study in Alaska, USA before discussing its merits and challenges. We also illustrate knowledge gaps associated with applications of complex adaptive systems and resilience theories to the study of SLO dynamics, and discuss opportunities for future research.

Evaluation of complex integrated care programmes: the approach in North West London

PubMed Central

Greaves, Felix; Pappas, Yannis; Bardsley, Martin; Harris, Matthew; Curry, Natasha; Holder, Holly; Blunt, Ian; Soljak, Michael; Gunn, Laura; Majeed, Azeem; Car, Josip

2013-01-01

Background Several local attempts to introduce integrated care in the English National Health Service have been tried, with limited success. The Northwest London Integrated Care Pilot attempts to improve the quality of care of the elderly and people with diabetes by providing a novel integration process across primary, secondary and social care organisations. It involves predictive risk modelling, care planning, multidisciplinary management of complex cases and an information technology tool to support information sharing. This paper sets out the evaluation approach adopted to measure its effect. Study design We present a mixed methods evaluation methodology. It includes a quantitative approach measuring changes in service utilization, costs, clinical outcomes and quality of care using routine primary and secondary data sources. It also contains a qualitative component, involving observations, interviews and focus groups with patients and professionals, to understand participant experiences and to understand the pilot within the national policy context. Theory and discussion This study considers the complexity of evaluating a large, multi-organisational intervention in a changing healthcare economy. We locate the evaluation within the theory of evaluation of complex interventions. We present the specific challenges faced by evaluating an intervention of this sort, and the responses made to mitigate against them. Conclusions We hope this broad, dynamic and responsive evaluation will allow us to clarify the contribution of the pilot, and provide a potential model for evaluation of other similar interventions. Because of the priority given to the integrated agenda by governments internationally, the need to develop and improve strong evaluation methodologies remains strikingly important. PMID:23687478

A systems-based conceptual framework for assessing the determinants of a social license to operate in the mining industry.

PubMed

Prno, Jason; Slocombe, D Scott

2014-03-01

The concept of a "social license to operate" (SLO) was coined in the 1990s and gained popularity as one way in which "social" considerations can be addressed in mineral development decision making. The need for a SLO implies that developers require the widespread approval of local community members for their projects to avoid exposure to potentially costly conflict and business risks. Only a limited amount of scholarship exists on the topic, and there is a need for research that specifically addresses the complex and changeable nature of SLO outcomes. In response to these challenges, this paper advances a novel, systems-based conceptual framework for assessing SLO determinants and outcomes in the mining industry. Two strands of systems theory are specifically highlighted-complex adaptive systems and resilience-and the roles of context, key system variables, emergence, change, uncertainty, feedbacks, cross-scale effects, multiple stable states, thresholds, and resilience are discussed. The framework was developed from the results of a multi-year research project which involved international mining case study investigations, a comprehensive literature review, and interviews conducted with mining stakeholders and observers. The framework can help guide SLO analysis and management efforts, by encouraging users to account for important contextual and complexity-oriented elements present in SLO settings. We apply the framework to a case study in Alaska, USA before discussing its merits and challenges. We also illustrate knowledge gaps associated with applications of complex adaptive systems and resilience theories to the study of SLO dynamics, and discuss opportunities for future research.

Theoretical studies on the electronic and optoelectronic properties of [A.2AP(w)/A*.2AP(WC)/C.2AP(w)/C*.2AP(WC)/C.A(w)/C*.A(WC)]-Au8 mismatch nucleobase complexes

NASA Astrophysics Data System (ADS)

Srivastava, Ruby

2018-01-01

The electronic and optoelectronic properties of [A.2AP(w)/A*.2AP(WC)/C.2AP(w)/C*.2AP(WC)/C.A(w)/ C*.A(WC)]-Au8 metal-mismatch nucleobase complexes are investigated by means of density functional theory and time-dependent methods. We selected these mispairs as 2-aminopurine (2AP) produces incorporation errors when binding with cytosine (C) into the wobble (w) C.2AP(w) mispair, and is tautomerised into Watson-Crick (WC)-like base mispair C*.2AP(WC) and less effectively produces A.2AP(w)/A*.2AP(WC) mispairs. The vertical ionisation potential, vertical electron affinity, hardness and electrophilicity index of these complexes have also been discussed. The modifications of energy levels and charge density distributions of the frontier orbitals are also analysed. The absorption spectra of these complexes lie in the visible region, which suggests their application in fluorescent-bio imaging. The mechanism of cooperativity effect is studied by molecular orbital potential (MEP), atoms-in-molecules (AIM) and natural bond orbital analyses. Most metalated pairs have smaller HOMO-LUMO band gaps than the isolated mismatch nucleobases which suggest interesting consequences for electron transfer through DNA duplexes.

Intermetallic communication in titanium(IV) ferrocenyldiketonates.

PubMed

Dulatas, Lea T; Brown, Seth N; Ojomo, Edema; Noll, Bruce C; Cavo, Matthew J; Holt, Paul B; Wopperer, Matthew M

2009-11-16

A tetradentate bis(ferrocenyldiketonate) ligand, Fc(2)BobH(2), is prepared via Claisen condensation of acetylferrocene and 2,2'-biphenyldiacetyl chloride, and is metalated with titanium(IV) isopropoxide to give (Fc(2)Bob)Ti(O(i)Pr)(2) in good yield. The isopropoxide groups are replaced with di(4-nitrophenyl)phosphate groups on treatment with the corresponding acid, and with chlorides on treatment with trimethylsilyl chloride. Metathesis with catechol leads to the bis(o-hydroxyphenoxide) complex rather than the chelating catecholate complex. Hydrolysis selectively gives the mu-oxo trimer (Delta,Delta,Delta)/(Lambda,Lambda,Lambda)-{(Fc(2)Bob)Ti(mu-O)}(3). The solid-state structures of the mu-oxo trimer and the bis(o-hydroxyphenoxide) complex show that the ferrocene substituents are oriented proximal to the biphenyl backbone rather than pointed out toward the exogenous groups. The complexes show dramatic changes in color depending on the bound anions, ranging from the red isopropoxide (lambda(max) = 489 nm) to the green bis(di(4-nitrophenyl)phosphate) (lambda(max) = 653 nm). The oxidation potentials of the ferrocenes show modest shifts based on the titanium environment, but the redox potentials of the two ferrocenes are never separated by more than 60 mV. These results and those of density-functional theory (DFT) calculations indicate that the titanium interacts principally with the lowest unoccupied molecular orbital (LUMO) of the ferrocenyldiketonate and very little with its highest occupied molecular orbital (HOMO).

Models and theories of prescribing decisions: A review and suggested a new model

PubMed Central

Mohaidin, Zurina

2017-01-01

To date, research on the prescribing decisions of physician lacks sound theoretical foundations. In fact, drug prescribing by doctors is a complex phenomenon influenced by various factors. Most of the existing studies in the area of drug prescription explain the process of decision-making by physicians via the exploratory approach rather than theoretical. Therefore, this review is an attempt to suggest a value conceptual model that explains the theoretical linkages existing between marketing efforts, patient and pharmacist and physician decision to prescribe the drugs. The paper follows an inclusive review approach and applies the previous theoretical models of prescribing behaviour to identify the relational factors. More specifically, the report identifies and uses several valuable perspectives such as the ‘persuasion theory - elaboration likelihood model’, the stimuli–response marketing model’, the ‘agency theory’, the theory of planned behaviour,’ and ‘social power theory,’ in developing an innovative conceptual paradigm. Based on the combination of existing methods and previous models, this paper suggests a new conceptual model of the physician decision-making process. This unique model has the potential for use in further research. PMID:28690701

Effects of Coulomb Coupling on the Stopping Power of Plasmas

NASA Astrophysics Data System (ADS)

Bernstein, David; Daligault, Jerome; Baalrud, Scott

2017-10-01

Stopping power of charged particles in plasma is important for a detailed understanding of particle and energy transport in plasmas, such as those found in fusion applications. Although stopping power is rather well understood for weakly coupled plasmas, this is less the case for strongly coupled plasmas. In order to shed light on the effects of strong Coulomb coupling, we have conducted detailed molecular dynamics simulations of the stopping power of a One-Component Plasma (OCP) across a wide range of conditions. The OCP allows first-principle computations that are not possible with more complex models, enabling rigorous tests of analytical theories. The molecular dynamics simulations were compared to two analytical theories that attempt to extend traditional weakly-coupled theories into the strong coupling regime. The first is based on the binary approximation, which accounts for strong coupling via an effective scattering cross section derived from the effective potential theory. The second is based on the dielectric function formulation with the inclusion of a local field corrections. Work supported by LANL LDRD project 20150520ER and ir Force Office of Scientific Research under Award Number FA9550-16-1-0221.

Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

PubMed

Mort, Brendan C; Autschbach, Jochen

2006-08-09

Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

Exploring the oxidation and iron binding profile of a cyclodextrin encapsulated quercetin complex unveiled a controlled complex dissociation through a chemical stimulus.

PubMed

Diamantis, Dimitrios A; Ramesova, Sarka; Chatzigiannis, Christos M; Degano, Ilaria; Gerogianni, Paraskevi S; Karadima, Constantina; Perikleous, Sonia; Rekkas, Dimitrios; Gerothanassis, Ioannis P; Galaris, Dimitrios; Mavromoustakos, Thomas; Valsami, Georgia; Sokolova, Romana; Tzakos, Andreas G

2018-06-07

Flavonoids possess a rich polypharmacological profile and their biological role is linked to their oxidation state protecting DNA from oxidative stress damage. However, their bioavailability is hampered due to their poor aqueous solubility. This can be surpassed through encapsulation to supramolecular carriers as cyclodextrin (CD). A quercetin- 2HP-β-CD complex has been formerly reported by us. However, once the flavonoid is in its 2HP-β-CD encapsulated state its oxidation potential, its decomplexation mechanism, its potential to protect DNA damage from oxidative stress remained elusive. To unveil this, an array of biophysical techniques was used. The quercetin-2HP-β-CD complex was evaluated through solubility and dissolution experiments, electrochemical and spectroelectrochemical studies (Cyclic Voltammetry) UV-Vis spectroscopy, HPLC-ESI-MS/MS and HPLC-DAD, fluorescence spectroscopy, NMR Spectroscopy, theoretical calculations (density functional theory (DFT)) and biological evaluation of the protection offered against H 2 O 2 -induced DNA damage. Encapsulation of quercetin inside the supramolecule's cavity enhanced its solubility and oxidation profile is retained in its encapsulated state. Although the protective ability of the quercetin-2HP-β-CD complex against H 2 O 2 was diminished, iron serves as a chemical stimulus to dissociate the complex and release quercetin. We found that in a quercetin-2HP-β-CD inclusion complex quercetin retains its oxidation profile similarly to its native state, while iron can operate as a chemical stimulus to release quercetin from its host cavity. The oxidation profile of a natural product once it is encapsulated in a supramolecular cyclodextrin carrier as also it was discovered that decomplexation can be triggered by a chemical stimulus. Copyright © 2018. Published by Elsevier B.V.

Perspectives on the metabolic management of epilepsy through dietary reduction of glucose and elevation of ketone bodies.

PubMed

Greene, Amanda E; Todorova, Mariana T; Seyfried, Thomas N

2003-08-01

Brain cells are metabolically flexible because they can derive energy from both glucose and ketone bodies (acetoacetate and beta-hydroxybutyrate). Metabolic control theory applies principles of bioenergetics and genome flexibility to the management of complex phenotypic traits. Epilepsy is a complex brain disorder involving excessive, synchronous, abnormal electrical firing patterns of neurons. We propose that many epilepsies with varied etiologies may ultimately involve disruptions of brain energy homeostasis and are potentially manageable through principles of metabolic control theory. This control involves moderate shifts in the availability of brain energy metabolites (glucose and ketone bodies) that alter energy metabolism through glycolysis and the tricarboxylic acid cycle, respectively. These shifts produce adjustments in gene-linked metabolic networks that manage or control the seizure disorder despite the continued presence of the inherited or acquired factors responsible for the epilepsy. This hypothesis is supported by information on the management of seizures with diets including fasting, the ketogenic diet and caloric restriction. A better understanding of the compensatory genetic and neurochemical networks of brain energy metabolism may produce novel antiepileptic therapies that are more effective and biologically friendly than those currently available.

Pluripotential theory and convex bodies

NASA Astrophysics Data System (ADS)

Bayraktar, T.; Bloom, T.; Levenberg, N.

2018-03-01

A seminal paper by Berman and Boucksom exploited ideas from complex geometry to analyze the asymptotics of spaces of holomorphic sections of tensor powers of certain line bundles L over compact, complex manifolds as the power grows. This yielded results on weighted polynomial spaces in weighted pluripotential theory in {C}^d. Here, motivated by a recent paper by the first author on random sparse polynomials, we work in the setting of weighted pluripotential theory arising from polynomials associated to a convex body in ({R}^+)^d. These classes of polynomials need not occur as sections of tensor powers of a line bundle L over a compact, complex manifold. We follow the approach of Berman and Boucksom to obtain analogous results. Bibliography: 16 titles.

Theoretical approximation of focusing-wave induced load upon a large-scale vertical cylinder

NASA Astrophysics Data System (ADS)

Xue, Hong-xiang; Hu, Zhe; Tang, Wen-yong; Zhang, Xiao-ying; Wang, Kun-peng

2017-10-01

Until now, most researches into the rogue-wave-structure interaction have relied on experimental measurement and numerical simulation. Owing to the complexity of the physical mechanism of rogue waves, theoretical study on the wave-structure issue still makes little progress. In this paper, the rogue wave flow around a vertical cylinder is analytically studied within the scope of the potential theory. The rogue wave is modeled by the Gauss envelope, which is one particular case of the well-known focusing theory. The formulae of the wave-induced horizontal force and bending moment are proposed. For the convenience of engineering application, the derived formulae are simplified appropriately, and verified against numerical results. In addition, the influence of wave parameters, such as the energy focusing degree and the wave focusing position, is thoroughly investigated.

On the solution of integral equations with a generalized cauchy kernal

NASA Technical Reports Server (NTRS)

Kaya, A. C.; Erdogan, F.

1986-01-01

A certain class of singular integral equations that may arise from the mixed boundary value problems in nonhonogeneous materials is considered. The distinguishing feature of these equations is that in addition to the Cauchy singularity, the kernels contain terms that are singular only at the end points. In the form of the singular integral equations adopted, the density function is a potential or a displacement and consequently the kernal has strong singularities of the form (t-x)(-2), x(n-2) (t+x)(n), (n is = or 2, 0 x, t b). The complex function theory is used to determine the fundamental function of the problem for the general case and a simple numerical technique is described to solve the integral equation. Two examples from the theory of elasticity are then considered to show the application of the technique.

Electron-induced hydrogen loss in uracil in a water cluster environment

NASA Astrophysics Data System (ADS)

Smyth, M.; Kohanoff, J.; Fabrikant, I. I.

2014-05-01

Low-energy electron-impact hydrogen loss due to dissociative electron attachment (DEA) to the uracil and thymine molecules in a water cluster environment is investigated theoretically. Only the A'-resonance contribution, describing the near-threshold behavior of DEA, is incorporated. Calculations are based on the nonlocal complex potential theory and the multiple scattering theory, and are performed for a model target with basic properties of uracil and thymine, surrounded by five water molecules. The DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster. This growth is due to two effects: the increase of the resonance lifetime and the negative shift in the resonance position due to interaction of the intermediate negative ion with the surrounding water molecules. A similar effect was earlier found in DEA to chlorofluorocarbons.

Communities of Practice and Social Learning Systems: the Career of a Concept

NASA Astrophysics Data System (ADS)

Wenger, Etienne

The concept of community of practice was not born in the systems theory tradition. It has its roots in attempts to develop accounts of the social nature of human learning inspired by anthropology and social theory (Lave, 1988; Bourdieu, 1977; Giddens, 1984; Foucault, 1980; Vygotsky, 1978). But the concept of community of practice is well aligned with the perspective of systems traditions. A community of practice itself can be viewed as a simple social system. And a complex social system can be viewed as constituted by interrelated communities of practice. In this essay I first explore the systemic nature of the concept at these two levels. Then I use this foundation to look at the applications of the concept, some of its main critiques, and its potential for developing a social discipline of learning.

Graph theory analysis of complex brain networks: new concepts in brain mapping applied to neurosurgery.

PubMed

Hart, Michael G; Ypma, Rolf J F; Romero-Garcia, Rafael; Price, Stephen J; Suckling, John

2016-06-01

Neuroanatomy has entered a new era, culminating in the search for the connectome, otherwise known as the brain's wiring diagram. While this approach has led to landmark discoveries in neuroscience, potential neurosurgical applications and collaborations have been lagging. In this article, the authors describe the ideas and concepts behind the connectome and its analysis with graph theory. Following this they then describe how to form a connectome using resting state functional MRI data as an example. Next they highlight selected insights into healthy brain function that have been derived from connectome analysis and illustrate how studies into normal development, cognitive function, and the effects of synthetic lesioning can be relevant to neurosurgery. Finally, they provide a précis of early applications of the connectome and related techniques to traumatic brain injury, functional neurosurgery, and neurooncology.

The Chaos Theory of Careers.

ERIC Educational Resources Information Center

Pryor, Robert G. L.; Bright, Jim

2003-01-01

Four theoretical streams--contexualism/ecology, systems theory, realism/constructivism, and chaos theory--contributed to a theory of individuals as complex, unique, nonlinear, adaptive chaotic and open systems. Individuals use purposive action to construct careers but can make maladaptive and inappropriate choices. (Contains 42 references.) (SK)

Perfect gas effects in compressible rapid distortion theory

NASA Technical Reports Server (NTRS)

Kerschen, E. J.; Myers, M. R.

1987-01-01

The governing equations presented for small amplitude unsteady disturbances imposed on steady, compressible mean flows that are two-dimensional and nearly uniform have their basis in the perfect gas equations of state, and therefore generalize previous results based on tangent gas theory. While these equations are more complex, this complexity is required for adequate treatment of high frequency disturbances, especially when the base flow Mach number is large; under such circumstances, the simplifying assumptions of tangent gas theory are not applicable.

Complex Adaptive Systems and the Development of Force Structures for the United States Air Force

DTIC Science & Technology

2014-12-01

the ideas of self -organized criticality to the theory of international relations—and by extension to the formation of na- tional policy to interact...and Bak and Paczuski, “Complexity, Contingency, and Criticality,” 6689–96. More recent work applies the theory of self -organized criticality to the... theory of international relations. 15. Mann, “Chaos, Criticality, and Strategic Thought,” 45–50. 16. Brunk, “ Self -Organized Criticality,” 427–45. A

Extremely strong self-assembly of a bimetallic salen complex visualized at the single-molecule level.

PubMed

Salassa, Giovanni; Coenen, Michiel J J; Wezenberg, Sander J; Hendriksen, Bas L M; Speller, Sylvia; Elemans, Johannes A A W; Kleij, Arjan W

2012-04-25

A bis-Zn(salphen) structure shows extremely strong self-assembly both in solution as well as at the solid-liquid interface as evidenced by scanning tunneling microscopy, competitive UV-vis and fluorescence titrations, dynamic light scattering, and transmission electron microscopy. Density functional theory analysis on the Zn(2) complex rationalizes the very high stability of the self-assembled structures provoked by unusual oligomeric (Zn-O)(n) coordination motifs within the assembly. This coordination mode is strikingly different when compared with mononuclear Zn(salphen) analogues that form dimeric structures having a typical Zn(2)O(2) central unit. The high stability of the multinuclear structure therefore holds great promise for the development of stable self-assembled monolayers with potential for new opto-electronic materials.

What is interesting? Exploring the appraisal structure of interest.

PubMed

Silvia, Paul J

2005-03-01

Relative to other emotions, interest is poorly understood. On the basis of theories of appraisal process and structure, it was predicted that interest consists of appraisals of novelty (factors related to unfamiliarity and complexity) and appraisals of coping potential (the ability to understand the new, complex thing). Four experiments, using in vivo rather than retrospective methods, supported this appraisal structure. The findings were general across measured and manipulated appraisals, interesting stimuli (random polygons, visual art, poetry), and measures of interest (self-reports, forced-choice, behavioral measures). Furthermore, the appraisal structure was specific to interest (it did not predict enjoyment, a related positive emotion), and appraisals predicted interest beyond relevant traits (curiosity, openness). The appraisal perspective offers a powerful way of construing the causes of interest. Copyright 2005 APA, all rights reserved.

Oligomeric complexes of some heteroaromatic ligands and aromatic diamines with rhodium and molybdenum tetracarboxylates: 13C and 15N CPMAS NMR and density functional theory studies.

PubMed

Leniak, Arkadiusz; Kamieński, Bohdan; Jaźwiński, Jarosław

2015-05-01

Seven new oligomeric complexes of 4,4'-bipyridine; 3,3'-bipyridine; benzene-1,4-diamine; benzene-1,3-diamine; benzene-1,2-diamine; and benzidine with rhodium tetraacetate, as well as 4,4'-bipyridine with molybdenum tetraacetate, have been obtained and investigated by elemental analysis and solid-state nuclear magnetic resonance spectroscopy, (13)C and (15)N CPMAS NMR. The known complexes of pyrazine with rhodium tetrabenzoate, benzoquinone with rhodium tetrapivalate, 4,4'-bipyridine with molybdenum tetrakistrifluoroacetate and the 1 : 1 complex of 2,2'-bipyridine with rhodium tetraacetate exhibiting axial-equatorial ligation mode have been obtained as well for comparison purposes. Elemental analysis revealed 1 : 1 complex stoichiometry of all complexes. The (15)N CPMAS NMR spectra of all new complexes consist of one narrow signal, indicating regular uniform structures. Benzidine forms a heterogeneous material, probably containing linear oligomers and products of further reactions. The complexes were characterized by the parameter complexation shift Δδ (Δδ = δcomplex  - δligand). This parameter ranged from around -40 to -90 ppm in the case of heteroaromatic ligands, from around -12 to -22 ppm for diamines and from -16 to -31 ppm for the complexes of molybdenum tetracarboxylates with 4,4'-bipyridine. The experimental results have been supported by a density functional theory computation of (15)N NMR chemical shifts and complexation shifts at the non-relativistic Becke, three-parameter, Perdew-Wang 91/[6-311++G(2d,p), Stuttgart] and GGA-PBE/QZ4P levels of theory and at the relativistic scalar and spin-orbit zeroth order regular approximation/GGA-PBE/QZ4P level of theory. Nucleus-independent chemical shifts have been calculated for the selected compounds. Copyright © 2015 John Wiley & Sons, Ltd.

DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes.

PubMed

Barone, Vincenzo; Bencini, Alessandro; Gatteschi, Dante; Totti, Federico

2002-11-04

Density functional theory (DFT) was applied to describe the magnetic and electron-transfer properties of dinuclear systems containing the [MnO2Mn]n+ core, with n=0,1,2,3,4. The calculation of the potential energy surfaces (PESs) of the mixed-valence species (n=1,3) allowed the classification of these systems according to the extent of valence localization as Class II compounds, in the Robin-Day classification scheme. The fundamental frequencies corresponding to the asymmetric breathing vibration were also computed.

On the existence of mosaic-skeleton approximations for discrete analogues of integral operators

NASA Astrophysics Data System (ADS)

Kashirin, A. A.; Taltykina, M. Yu.

2017-09-01

Exterior three-dimensional Dirichlet problems for the Laplace and Helmholtz equations are considered. By applying methods of potential theory, they are reduced to equivalent Fredholm boundary integral equations of the first kind, for which discrete analogues, i.e., systems of linear algebraic equations (SLAEs) are constructed. The existence of mosaic-skeleton approximations for the matrices of the indicated systems is proved. These approximations make it possible to reduce the computational complexity of an iterative solution of the SLAEs. Numerical experiments estimating the capabilities of the proposed approach are described.

Internal complexity and environmental sensitivity in hospitals.

PubMed

Ashmos, D P; Duchon, D; Hauge, F E; McDaniel, R R

1996-01-01

Theory suggests that organizations should respond to external complexity with internal complexity. We examine whether "environmentally sensitive" hospitals are more internally complex than "environmentally insensitive" hospitals. Results show that environmentally sensitive and insensitive hospitals differed on three of the measures of internal complexity: goal complexity, strategic complexity, and relational complexity.

A theory-based approach to teaching young children about health: A recipe for understanding

PubMed Central

Nguyen, Simone P.; McCullough, Mary Beth; Noble, Ashley

2011-01-01

The theory-theory account of conceptual development posits that children’s concepts are integrated into theories. Concept learning studies have documented the central role that theories play in children’s learning of experimenter-defined categories, but have yet to extensively examine complex, real-world concepts such as health. The present study examined whether providing young children with coherent and causally-related information in a theory-based lesson would facilitate their learning about the concept of health. This study used a pre-test/lesson/post-test design, plus a five month follow-up. Children were randomly assigned to one of three conditions: theory (i.e., 20 children received a theory-based lesson); nontheory (i.e., 20 children received a nontheory-based lesson); and control (i.e., 20 children received no lesson). Overall, the results showed that children in the theory condition had a more accurate conception of health than children in the nontheory and control conditions, suggesting the importance of theories in children’s learning of complex, real-world concepts. PMID:21894237

Theory of space-charge polarization for determining ionic constants of electrolytic solutions

NASA Astrophysics Data System (ADS)

Sawada, Atsushi

2007-06-01

A theoretical expression of the complex dielectric constant attributed to space-charge polarization has been derived under an electric field calculated using Poisson's equation considering the effects of bound charges on ions. The frequency dependence of the complex dielectric constant of chlorobenzene solutions doped with tetrabutylammonium tetraphenylborate (TBATPB) has been analyzed using the theoretical expression, and the impact of the bound charges on the complex dielectric constant has been clarified quantitatively in comparison with a theory that does not consider the effect of the bound charges. The Stokes radius of TBA +(=TPB-) determined by the present theory shows a good agreement with that determined by conductometry in the past; hence, the present theory should be applicable to the direct determination of the mobility of ion species in an electrolytic solution without the need to measure ionic limiting equivalent conductance and transport number.

Evaluating Action Learning: A Critical Realist Complex Network Theory Approach

ERIC Educational Resources Information Center

Burgoyne, John G.

2010-01-01

This largely theoretical paper will argue the case for the usefulness of applying network and complex adaptive systems theory to an understanding of action learning and the challenge it is evaluating. This approach, it will be argued, is particularly helpful in the context of improving capability in dealing with wicked problems spread around…